CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27614 (7719)

Formula C₄₁H₆₄O₁₅

MW 796.95

InChIKey AASCKLXRKILUGL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 56

Number_Rings 8

Number_Bonds 127

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 22

ONatoms 15

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 1.2

logP 1.1889

PSA 223.29

MR 197.261

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -672.55773

PM7_Total_Energy_ev -10330.53698

PM7_Electronic_Energy_ev -121809.42798

PM7_Dipole_Debye 11.85851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.871

PM7_LUMO_Energy_ev 0.151

PM7_COSMO_Area_square_ang 721.51

PM7_COSMO_Volue_cubic_ang 941.22

PM7_Electron_Affinity_ev -0.151

PM7_Ionization_Energy_ev 9.871

PM7_Energy_Gap_ev 10.022

PM7_Global_Hardness_ev 5.011

PM7_Global_Softness_ev 0.19956096587507482

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.25275

PM7_Electrophilicity_ev 2.356775094791459

OPENEYE_Name 3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},16~{S},17~{R})-3-[(2~{R},4~{S},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2C(CC3(C2(C(CC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)O)O)C)O)C)O)O

Canonical_SMILES O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O

InChI 1/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3

InChI_3D 1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

AuxInfo 1/0/N:37,38,39,40,41,5,6,7,8,1,9,10,11,12,13,14,4,28,29,30,2,16,19,17,18,21,22,23,24,20,3,32,31,33,15,25,26,27,34,35,36,48,49,50,51,47,42,52,53,43,44,45,46,54,55,56/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;s7;;;;;;;s2;s5s9;s6;s10s17;s7s9;s10;s11;s12;s13;s14s15;s21;s22;s23;s25;s26;s27;s11;s12;s13;s8s16s18;s15s20;s14s17s35;s28;s29;s30;s34;s35;d3;s3s4;s28s31;s29s32;s30s33;s20;s21;s22;s23;s24;s25;s36;s19s32;s27s31;s26s33;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s47;s48;s49;s50;s51;s52;s53;/rC:-12.3899,-2.8101,0;-13.3006,-3.2269,0;-11.7152,-3.5481,0;-13.1881,-4.2221,0;-13.6019,1.8513,0;-14.2437,1.078,0;-10.6371,1.3484,0;-11.2736,.5699,0;-11.9745,2.455,0;-12.5435,-.9756,0;-.8675,.4975,0;-8.2772,1.7845,0;-4.5714,1.1464,0;-16.1724,-1.2434,0;-14.824,-2.3657,0;-12.6158,1.6856,0;-13.8946,.1358,0;-12.8987,-.033,0;-10.9875,2.2909,0;-13.1904,-1.7539,0;;-7.4068,1.2921,0;-3.7025,.6515,0;-15.8217,-2.1906,0;.8675,.4975,0;-6.5423,1.7947,0;-2.8364,1.1515,0;.8675,1.5027,0;-6.5482,2.7999,0;-2.8394,2.1567,0;-.8675,1.5027,0;-8.2831,2.7897,0;-4.5744,2.1516,0;-12.2641,.7435,0;-14.1864,-1.5851,0;-14.5371,-.6379,0;1.2132,2.441,0;-5.9528,4.4455,0;-2.2392,3.8006,0;-11.6248,1.5125,0;-15.1728,-1.4207,0;-10.7218,-3.4329,0;-12.2034,-4.4212,0;0,2.0104,0;-7.4186,3.3025,0;-3.7084,2.6619,0;-11.6703,-2.6208,0;1.1236,-1.3417,0;-6.2754,-.0429,0;-2.575,-.6869,0;-15.8174,-3.9406,0;2.5912,.7997,0;-15.5485,.7902,0;-9.2665,2.6083,0;-1.852,1.3271,0;-5.5583,1.9732,0;-12.2904,-2.3202,0;-13.2358,-4.7198,0;-13.6881,-4.2264,0;-14.0365,2.0986,0;-13.4343,2.3224,0;-14.6753,.8255,0;-14.5672,1.4592,0;-10.2063,1.6022,0;-10.3116,.9688,0;-10.8384,.3237,0;-11.4423,.0992,0;-12.4088,2.7027,0;-11.807,2.9262,0;-12.1128,-.7216,0;-12.2195,-1.3564,0;-1.0376,.0273,0;-1.36,.5838,0;-8.4446,1.3133,0;-8.7702,1.868,0;-4.7401,.6758,0;-5.0642,1.2313,0;-16.6413,-1.417,0;-16.346,-.7745,0;-14.9927,-2.8364,0;-12.934,1.3,0;-13.7209,-.3331,0;-13.0743,.4352,0;-10.9919,2.7909,0;-13.3586,-2.2247,0;-.321,-.3833,0;-7.7256,.9069,0;-4.0224,.2672,0;-16.3137,-2.2794,0;1.0376,.0273,0;-6.3694,1.3255,0;-2.6649,.6819,0;1.3597,1.4149,0;-6.0554,2.715,0;-2.3469,2.0704,0;-1.0404,1.9719,0;-8.4587,3.2578,0;-4.7486,2.6203,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.423,4.6156,0;-5.4826,4.2754,0;-5.7827,4.9157,0;-1.7695,3.6291,0;-2.7089,3.9721,0;-2.0677,4.2703,0;-12.0093,1.8321,0;-11.3052,1.897,0;-11.2404,1.1929,0;-15.255,-1.9139,0;-15.0906,-.9275,0;-15.666,-1.3385,0;-11.2386,-2.3685,0;.9521,-1.8113,0;-6.4441,-.5136,0;-2.745,-1.1571,0;-16.2498,-4.1917,0;2.9122,.4164,0;-16.0464,.744,0;

Duplicates ChEBI27614

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27614.sdf

Formula	C₄₁H₆₄O₁₅
MW	796.95
InChIKey	AASCKLXRKILUGL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	56
Number_Rings	8
Number_Bonds	127
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	22
ONatoms	15
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	1.2
logP	1.1889
PSA	223.29
MR	197.261
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-672.55773
PM7_Total_Energy_ev	-10330.53698
PM7_Electronic_Energy_ev	-121809.42798
PM7_Dipole_Debye	11.85851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.871
PM7_LUMO_Energy_ev	0.151
PM7_COSMO_Area_square_ang	721.51
PM7_COSMO_Volue_cubic_ang	941.22
PM7_Electron_Affinity_ev	-0.151
PM7_Ionization_Energy_ev	9.871
PM7_Energy_Gap_ev	10.022
PM7_Global_Hardness_ev	5.011
PM7_Global_Softness_ev	0.19956096587507482
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.25275
PM7_Electrophilicity_ev	2.356775094791459
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},12~{R},13~{S},14~{S},16~{S},17~{R})-3-[(2~{R},4~{S},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-5-[(2~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2C(CC3(C2(C(CC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)O)O)O)O)C)O)C)O)O
Canonical_SMILES	O=C1OCC(=C1)[C@H]1[C@@H](O)C[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O
InChI	1/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3
InChI_3D	1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
AuxInfo	1/0/N:37,38,39,40,41,5,6,7,8,1,9,10,11,12,13,14,4,28,29,30,2,16,19,17,18,21,22,23,24,20,3,32,31,33,15,25,26,27,34,35,36,48,49,50,51,47,42,52,53,43,44,45,46,54,55,56/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;s7;;;;;;;s2;s5s9;s6;s10s17;s7s9;s10;s11;s12;s13;s14s15;s21;s22;s23;s25;s26;s27;s11;s12;s13;s8s16s18;s15s20;s14s17s35;s28;s29;s30;s34;s35;d3;s3s4;s28s31;s29s32;s30s33;s20;s21;s22;s23;s24;s25;s36;s19s32;s27s31;s26s33;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s47;s48;s49;s50;s51;s52;s53;/rC:-12.3899,-2.8101,0;-13.3006,-3.2269,0;-11.7152,-3.5481,0;-13.1881,-4.2221,0;-13.6019,1.8513,0;-14.2437,1.078,0;-10.6371,1.3484,0;-11.2736,.5699,0;-11.9745,2.455,0;-12.5435,-.9756,0;-.8675,.4975,0;-8.2772,1.7845,0;-4.5714,1.1464,0;-16.1724,-1.2434,0;-14.824,-2.3657,0;-12.6158,1.6856,0;-13.8946,.1358,0;-12.8987,-.033,0;-10.9875,2.2909,0;-13.1904,-1.7539,0;;-7.4068,1.2921,0;-3.7025,.6515,0;-15.8217,-2.1906,0;.8675,.4975,0;-6.5423,1.7947,0;-2.8364,1.1515,0;.8675,1.5027,0;-6.5482,2.7999,0;-2.8394,2.1567,0;-.8675,1.5027,0;-8.2831,2.7897,0;-4.5744,2.1516,0;-12.2641,.7435,0;-14.1864,-1.5851,0;-14.5371,-.6379,0;1.2132,2.441,0;-5.9528,4.4455,0;-2.2392,3.8006,0;-11.6248,1.5125,0;-15.1728,-1.4207,0;-10.7218,-3.4329,0;-12.2034,-4.4212,0;0,2.0104,0;-7.4186,3.3025,0;-3.7084,2.6619,0;-11.6703,-2.6208,0;1.1236,-1.3417,0;-6.2754,-.0429,0;-2.575,-.6869,0;-15.8174,-3.9406,0;2.5912,.7997,0;-15.5485,.7902,0;-9.2665,2.6083,0;-1.852,1.3271,0;-5.5583,1.9732,0;-12.2904,-2.3202,0;-13.2358,-4.7198,0;-13.6881,-4.2264,0;-14.0365,2.0986,0;-13.4343,2.3224,0;-14.6753,.8255,0;-14.5672,1.4592,0;-10.2063,1.6022,0;-10.3116,.9688,0;-10.8384,.3237,0;-11.4423,.0992,0;-12.4088,2.7027,0;-11.807,2.9262,0;-12.1128,-.7216,0;-12.2195,-1.3564,0;-1.0376,.0273,0;-1.36,.5838,0;-8.4446,1.3133,0;-8.7702,1.868,0;-4.7401,.6758,0;-5.0642,1.2313,0;-16.6413,-1.417,0;-16.346,-.7745,0;-14.9927,-2.8364,0;-12.934,1.3,0;-13.7209,-.3331,0;-13.0743,.4352,0;-10.9919,2.7909,0;-13.3586,-2.2247,0;-.321,-.3833,0;-7.7256,.9069,0;-4.0224,.2672,0;-16.3137,-2.2794,0;1.0376,.0273,0;-6.3694,1.3255,0;-2.6649,.6819,0;1.3597,1.4149,0;-6.0554,2.715,0;-2.3469,2.0704,0;-1.0404,1.9719,0;-8.4587,3.2578,0;-4.7486,2.6203,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.423,4.6156,0;-5.4826,4.2754,0;-5.7827,4.9157,0;-1.7695,3.6291,0;-2.7089,3.9721,0;-2.0677,4.2703,0;-12.0093,1.8321,0;-11.3052,1.897,0;-11.2404,1.1929,0;-15.255,-1.9139,0;-15.0906,-.9275,0;-15.666,-1.3385,0;-11.2386,-2.3685,0;.9521,-1.8113,0;-6.4441,-.5136,0;-2.745,-1.1571,0;-16.2498,-4.1917,0;2.9122,.4164,0;-16.0464,.744,0;
Duplicates	ChEBI27614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27614.sdf