CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184560_s0 (99261)

Formula C₃₉H₆₂O₁₅

MW 770.91

InChIKey NDEUIBHHZWDISF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 116

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 122

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 15

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0.6

logP 0.0431

PSA 234.29

MR 189.799

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -692.34912

PM7_Total_Energy_ev -10057.89972

PM7_Electronic_Energy_ev -134485.44631

PM7_Dipole_Debye 7.06703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.15

PM7_LUMO_Energy_ev 0.601

PM7_COSMO_Area_square_ang 616.92

PM7_COSMO_Volue_cubic_ang 933.72

PM7_Electron_Affinity_ev -0.601

PM7_Ionization_Energy_ev 9.15

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -4.2745

PM7_Electronigativity_ev 4.2745

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 1.8737924571838787

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

SMILES C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(=O)C)C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)OC7C(C(C(C(O7)C)O)O)O

Canonical_SMILES OC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3C(=O)C)C)C2)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C39H62O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,17-18,20-37,40,42-48H,7-15H2,1-5H3

InChI_3D 1S/C39H62O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,17-18,20-37,40,42-48H,7-15H2,1-5H3/t17-,18-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33+,34-,35-,36-,37+,38+,39+/m0/s1

AuxInfo 1/0/N:34,35,36,37,38,1,4,6,7,9,8,10,11,5,39,3,26,27,2,16,13,12,15,14,28,20,21,17,18,23,24,19,22,25,29,30,31,32,33,51,40,47,48,44,45,49,50,46,41,42,52,43,53,54/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;;;s9;s8;s3s6;s4;s8s13;s7s13;s5s9;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2s10s14;s11s12s15;s3;s26;s27;s32;s33;s28;d3;s26s29;s27s30;s28s31;s17;s18;s19;s20;s21;s23;s24;s39;s16s31;s22s29;s25s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-2.5316,4.237,0;-2.182,5.1738,0;-7.7786,5.4657,0;-3.5223,4.0678,0;-1.195,5.3445,0;-7.1419,4.3356,0;-6.497,3.5582,0;-4.4505,6.567,0;-1.4847,7.056,0;-2.4772,6.894,0;-5.448,6.3959,0;-6.7947,5.2871,0;-4.1637,4.8412,0;-3.8118,5.7881,0;-5.1549,4.6717,0;-.8436,6.2812,0;;2.1893,9.5447,0;2.2033,4.1442,0;-.8675,.4975,0;3.1743,9.372,0;1.5589,3.3794,0;.8675,.4975,0;1.5427,8.7817,0;1.8686,5.0865,0;-.8675,1.5027,0;3.5162,8.4267,0;.5699,3.5588,0;.8675,1.5027,0;1.8847,7.8365,0;.8795,5.2659,0;-2.822,5.9494,0;-5.7998,5.449,0;-8.1159,6.4071,0;-2.5903,1.1954,0;4.6438,7.0884,0;-1.8365,6.1185,0;-6.1506,4.5126,0;-.4151,3.3861,0;-8.4252,4.7028,0;0,2.0104,0;2.8732,7.6542,0;.2251,4.503,0;1.1236,-1.3417,0;.6763,10.4241,0;3.7239,5.0103,0;-1.4629,-1.1481,0;3.1743,11.122,0;2.5912,.7997,0;.6753,8.2842,0;-1.4001,3.2134,0;.0179,5.7736,0;1.2132,2.441,0;1.8788,6.8365,0;-2.2128,3.8518,0;-3.9567,3.8202,0;-3.3538,3.597,0;-1.1978,4.8445,0;-.7033,5.2539,0;-7.5743,4.5867,0;-7.4648,3.9539,0;-6.8818,3.239,0;-6.1777,3.1734,0;-4.0152,6.8131,0;-4.6183,7.038,0;-1.0495,7.3021,0;-1.6506,7.5276,0;-2.4727,7.394,0;-2.9691,6.9832,0;-5.4454,6.8959,0;-5.9399,6.4857,0;-6.7901,5.7871,0;-4.4828,5.2261,0;-3.4942,5.4019,0;-4.946,4.2174,0;-.5192,6.6617,0;-.321,-.3833,0;2.3607,10.0144,0;2.5231,3.7599,0;-1.36,.5838,0;3.6667,9.4583,0;1.9912,3.1281,0;1.0376,.0273,0;1.2228,9.166,0;2.3616,5.17,0;-1.0404,1.9719,0;3.9492,8.6767,0;.5684,3.0588,0;1.3597,1.4149,0;1.392,7.7516,0;1.0538,5.7346,0;-7.6452,6.5757,0;-8.5866,6.2384,0;-8.2846,6.8778,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;5.0262,7.4106,0;4.9659,6.706,0;4.2614,6.7662,0;-1.7519,5.6257,0;-1.921,6.6113,0;-1.3437,6.2031,0;-6.6189,4.688,0;-5.6824,4.3372,0;-6.3261,4.0444,0;-.3288,2.8936,0;-.5015,3.8786,0;.9521,-1.8113,0;.6777,10.9241,0;4.1555,4.7577,0;-1.9551,-1.2359,0;3.6073,11.372,0;2.9122,.4164,0;.243,8.5355,0;-1.5715,2.7437,0;

Duplicates ChEBI184560_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184560_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184560_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184560_s0.sdf

Formula	C₃₉H₆₂O₁₅
MW	770.91
InChIKey	NDEUIBHHZWDISF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	116
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	122
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	15
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0.6
logP	0.0431
PSA	234.29
MR	189.799
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-692.34912
PM7_Total_Energy_ev	-10057.89972
PM7_Electronic_Energy_ev	-134485.44631
PM7_Dipole_Debye	7.06703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.15
PM7_LUMO_Energy_ev	0.601
PM7_COSMO_Area_square_ang	616.92
PM7_COSMO_Volue_cubic_ang	933.72
PM7_Electron_Affinity_ev	-0.601
PM7_Ionization_Energy_ev	9.15
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-4.2745
PM7_Electronigativity_ev	4.2745
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	1.8737924571838787
OPENEYE_Name	1-[(3~{S},8~{S},9~{S},10~{S},13~{S},14~{S},17~{S})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(=O)C)C)C)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)C)O)O)O)O)OC7C(C(C(C(O7)C)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4CC[C@@H]3C(=O)C)C)C2)C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C39H62O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,17-18,20-37,40,42-48H,7-15H2,1-5H3
InChI_3D	1S/C39H62O15/c1-16(41)22-8-9-23-21-7-6-19-14-20(10-12-38(19,4)24(21)11-13-39(22,23)5)51-37-34(54-36-31(47)29(45)27(43)18(3)50-36)32(48)33(25(15-40)52-37)53-35-30(46)28(44)26(42)17(2)49-35/h6,17-18,20-37,40,42-48H,7-15H2,1-5H3/t17-,18-,20-,21-,22+,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33+,34-,35-,36-,37+,38+,39+/m0/s1
AuxInfo	1/0/N:34,35,36,37,38,1,4,6,7,9,8,10,11,5,39,3,26,27,2,16,13,12,15,14,28,20,21,17,18,23,24,19,22,25,29,30,31,32,33,51,40,47,48,44,45,49,50,46,41,42,52,43,53,54/rA:116cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;;;s9;s8;s3s6;s4;s8s13;s7s13;s5s9;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2s10s14;s11s12s15;s3;s26;s27;s32;s33;s28;d3;s26s29;s27s30;s28s31;s17;s18;s19;s20;s21;s23;s24;s39;s16s31;s22s29;s25s30;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s44;s45;s46;s47;s48;s49;s50;s51;/rC:-2.5316,4.237,0;-2.182,5.1738,0;-7.7786,5.4657,0;-3.5223,4.0678,0;-1.195,5.3445,0;-7.1419,4.3356,0;-6.497,3.5582,0;-4.4505,6.567,0;-1.4847,7.056,0;-2.4772,6.894,0;-5.448,6.3959,0;-6.7947,5.2871,0;-4.1637,4.8412,0;-3.8118,5.7881,0;-5.1549,4.6717,0;-.8436,6.2812,0;;2.1893,9.5447,0;2.2033,4.1442,0;-.8675,.4975,0;3.1743,9.372,0;1.5589,3.3794,0;.8675,.4975,0;1.5427,8.7817,0;1.8686,5.0865,0;-.8675,1.5027,0;3.5162,8.4267,0;.5699,3.5588,0;.8675,1.5027,0;1.8847,7.8365,0;.8795,5.2659,0;-2.822,5.9494,0;-5.7998,5.449,0;-8.1159,6.4071,0;-2.5903,1.1954,0;4.6438,7.0884,0;-1.8365,6.1185,0;-6.1506,4.5126,0;-.4151,3.3861,0;-8.4252,4.7028,0;0,2.0104,0;2.8732,7.6542,0;.2251,4.503,0;1.1236,-1.3417,0;.6763,10.4241,0;3.7239,5.0103,0;-1.4629,-1.1481,0;3.1743,11.122,0;2.5912,.7997,0;.6753,8.2842,0;-1.4001,3.2134,0;.0179,5.7736,0;1.2132,2.441,0;1.8788,6.8365,0;-2.2128,3.8518,0;-3.9567,3.8202,0;-3.3538,3.597,0;-1.1978,4.8445,0;-.7033,5.2539,0;-7.5743,4.5867,0;-7.4648,3.9539,0;-6.8818,3.239,0;-6.1777,3.1734,0;-4.0152,6.8131,0;-4.6183,7.038,0;-1.0495,7.3021,0;-1.6506,7.5276,0;-2.4727,7.394,0;-2.9691,6.9832,0;-5.4454,6.8959,0;-5.9399,6.4857,0;-6.7901,5.7871,0;-4.4828,5.2261,0;-3.4942,5.4019,0;-4.946,4.2174,0;-.5192,6.6617,0;-.321,-.3833,0;2.3607,10.0144,0;2.5231,3.7599,0;-1.36,.5838,0;3.6667,9.4583,0;1.9912,3.1281,0;1.0376,.0273,0;1.2228,9.166,0;2.3616,5.17,0;-1.0404,1.9719,0;3.9492,8.6767,0;.5684,3.0588,0;1.3597,1.4149,0;1.392,7.7516,0;1.0538,5.7346,0;-7.6452,6.5757,0;-8.5866,6.2384,0;-8.2846,6.8778,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;5.0262,7.4106,0;4.9659,6.706,0;4.2614,6.7662,0;-1.7519,5.6257,0;-1.921,6.6113,0;-1.3437,6.2031,0;-6.6189,4.688,0;-5.6824,4.3372,0;-6.3261,4.0444,0;-.3288,2.8936,0;-.5015,3.8786,0;.9521,-1.8113,0;.6777,10.9241,0;4.1555,4.7577,0;-1.9551,-1.2359,0;3.6073,11.372,0;2.9122,.4164,0;.243,8.5355,0;-1.5715,2.7437,0;
Duplicates	ChEBI184560_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184560_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184560_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184560_s0.sdf