CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182860_s0 (97797)

Formula C₃₅H₅₄O₁₄

MW 698.8

InChIKey RIPMDUQTRRLJTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 49

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.75

logP -0.7473

PSA 225.06

MR 169.524

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -608.14358

PM7_Total_Energy_ev -9162.55553

PM7_Electronic_Energy_ev -104206.47174

PM7_Dipole_Debye 5.19875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.079

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 625.61

PM7_COSMO_Volue_cubic_ang 820.85

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 10.079

PM7_Energy_Gap_ev 9.668

PM7_Global_Hardness_ev 4.834

PM7_Global_Softness_ev 0.2068680182043856

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -1.2085

PM7_Electrophilicity_ev 2.8454721762515516

OPENEYE_Name 3-[(3~{R},5~{R},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-14-hydroxy-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)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C35H54O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3

InChI_3D 1S/C35H54O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t17-,18-,19-,20-,21+,22+,23+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34-,35+/m1/s1

AuxInfo 1/0/N:33,32,6,7,9,8,5,11,10,12,1,13,34,35,4,2,15,18,14,16,17,25,26,3,21,22,19,20,23,24,27,28,30,29,31,46,47,36,42,43,40,41,44,45,37,48,38,39,49/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;;s19;s20;s19;s20;s21;s22;s23;s24;s10s14;s11s15s16;s12s17s29;s29;s30;s25;s26;d3;s3s4;s25s27;s26s28;s19;s20;s21;s22;s23;s31;s34;s35;s18s28;s24s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:-9.9966,7.8939,0;-9.563,6.9911,0;-10.9872,7.7581,0;-10.286,6.298,0;-7.832,7.6918,0;-3.4807,6.165,0;-4.3489,6.6713,0;-6.0957,4.6573,0;-3.4906,3.1578,0;-6.9696,5.1678,0;-4.3629,3.6581,0;-6.9551,8.1931,0;-2.6183,4.6586,0;-7.8411,6.6789,0;-3.4824,5.165,0;-5.2242,5.1623,0;-5.2211,6.1724,0;-2.6183,3.6581,0;;2.4626,4.8479,0;-.8675,.4975,0;2.1279,5.7903,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;1.1388,5.9697,0;.8675,1.5027,0;.8292,4.2625,0;-6.9664,6.178,0;-4.3541,4.6636,0;-6.0896,6.6793,0;-6.966,7.178,0;-3.4907,4.1591,0;-2.5903,1.1954,0;-.369,6.858,0;-11.6773,8.4819,0;-11.1703,6.7746,0;0,2.0104,0;.4844,5.2067,0;1.1236,-1.3417,0;3.5821,3.5029,0;-1.4629,-1.1481,0;3.8533,6.0824,0;2.5912,.7997,0;-4.8467,7.9112,0;-3.5748,1.0198,0;-1.2305,7.3657,0;-.8946,3.9603,0;1.2132,2.441,0;-9.7598,8.3343,0;-10.5676,5.8849,0;-9.9043,5.975,0;-8.325,7.6086,0;-8.0003,8.1626,0;-3.3081,6.6342,0;-2.9886,6.0769,0;-4.6687,7.0556,0;-4.0258,7.0529,0;-5.7746,4.274,0;-6.4183,4.2752,0;-3.1696,2.7745,0;-3.8116,2.7745,0;-7.1427,4.6987,0;-7.4617,5.2565,0;-4.5344,3.1884,0;-4.8549,3.7473,0;-7.2033,8.6272,0;-6.521,8.4413,0;-2.4452,5.1277,0;-2.1261,4.5707,0;-8.0124,6.2092,0;-3.915,5.4157,0;-4.7912,5.4123,0;-5.655,5.9241,0;-2.4482,3.1879,0;-.321,-.3833,0;2.897,5.0954,0;-1.36,.5838,0;2.1308,6.2903,0;1.0376,.0273,0;2.2505,3.8319,0;-1.0404,1.9719,0;1.313,6.4383,0;1.3597,1.4149,0;.8277,3.7625,0;-6.466,7.1778,0;-7.466,7.1782,0;-6.9658,7.678,0;-3.2384,4.5908,0;-3.743,3.7274,0;-3.059,3.9069,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1151,7.2888,0;-.6228,6.4272,0;.9521,-1.8113,0;4.0749,3.5878,0;-1.9551,-1.2359,0;4.0275,6.551,0;2.9122,.4164,0;-4.9739,8.3947,0;-3.7449,.5497,0;-1.2261,7.8656,0;

Duplicates ChEBI182860_s0;ChEBI182921_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182860_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182860_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182860_s0.sdf

Formula	C₃₅H₅₄O₁₄
MW	698.8
InChIKey	RIPMDUQTRRLJTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	49
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.75
logP	-0.7473
PSA	225.06
MR	169.524
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-608.14358
PM7_Total_Energy_ev	-9162.55553
PM7_Electronic_Energy_ev	-104206.47174
PM7_Dipole_Debye	5.19875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.079
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	625.61
PM7_COSMO_Volue_cubic_ang	820.85
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	10.079
PM7_Energy_Gap_ev	9.668
PM7_Global_Hardness_ev	4.834
PM7_Global_Softness_ev	0.2068680182043856
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-1.2085
PM7_Electrophilicity_ev	2.8454721762515516
OPENEYE_Name	3-[(3~{R},5~{R},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-14-hydroxy-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)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C35H54O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3
InChI_3D	1S/C35H54O14/c1-33-8-5-18(46-32-30(28(42)26(40)23(14-37)48-32)49-31-29(43)27(41)25(39)22(13-36)47-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t17-,18-,19-,20-,21+,22+,23+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34-,35+/m1/s1
AuxInfo	1/0/N:33,32,6,7,9,8,5,11,10,12,1,13,34,35,4,2,15,18,14,16,17,25,26,3,21,22,19,20,23,24,27,28,30,29,31,46,47,36,42,43,40,41,44,45,37,48,38,39,49/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;;;s19;s20;s19;s20;s21;s22;s23;s24;s10s14;s11s15s16;s12s17s29;s29;s30;s25;s26;d3;s3s4;s25s27;s26s28;s19;s20;s21;s22;s23;s31;s34;s35;s18s28;s24s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;/rC:-9.9966,7.8939,0;-9.563,6.9911,0;-10.9872,7.7581,0;-10.286,6.298,0;-7.832,7.6918,0;-3.4807,6.165,0;-4.3489,6.6713,0;-6.0957,4.6573,0;-3.4906,3.1578,0;-6.9696,5.1678,0;-4.3629,3.6581,0;-6.9551,8.1931,0;-2.6183,4.6586,0;-7.8411,6.6789,0;-3.4824,5.165,0;-5.2242,5.1623,0;-5.2211,6.1724,0;-2.6183,3.6581,0;;2.4626,4.8479,0;-.8675,.4975,0;2.1279,5.7903,0;.8675,.4975,0;1.8182,4.0831,0;-.8675,1.5027,0;1.1388,5.9697,0;.8675,1.5027,0;.8292,4.2625,0;-6.9664,6.178,0;-4.3541,4.6636,0;-6.0896,6.6793,0;-6.966,7.178,0;-3.4907,4.1591,0;-2.5903,1.1954,0;-.369,6.858,0;-11.6773,8.4819,0;-11.1703,6.7746,0;0,2.0104,0;.4844,5.2067,0;1.1236,-1.3417,0;3.5821,3.5029,0;-1.4629,-1.1481,0;3.8533,6.0824,0;2.5912,.7997,0;-4.8467,7.9112,0;-3.5748,1.0198,0;-1.2305,7.3657,0;-.8946,3.9603,0;1.2132,2.441,0;-9.7598,8.3343,0;-10.5676,5.8849,0;-9.9043,5.975,0;-8.325,7.6086,0;-8.0003,8.1626,0;-3.3081,6.6342,0;-2.9886,6.0769,0;-4.6687,7.0556,0;-4.0258,7.0529,0;-5.7746,4.274,0;-6.4183,4.2752,0;-3.1696,2.7745,0;-3.8116,2.7745,0;-7.1427,4.6987,0;-7.4617,5.2565,0;-4.5344,3.1884,0;-4.8549,3.7473,0;-7.2033,8.6272,0;-6.521,8.4413,0;-2.4452,5.1277,0;-2.1261,4.5707,0;-8.0124,6.2092,0;-3.915,5.4157,0;-4.7912,5.4123,0;-5.655,5.9241,0;-2.4482,3.1879,0;-.321,-.3833,0;2.897,5.0954,0;-1.36,.5838,0;2.1308,6.2903,0;1.0376,.0273,0;2.2505,3.8319,0;-1.0404,1.9719,0;1.313,6.4383,0;1.3597,1.4149,0;.8277,3.7625,0;-6.466,7.1778,0;-7.466,7.1782,0;-6.9658,7.678,0;-3.2384,4.5908,0;-3.743,3.7274,0;-3.059,3.9069,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.1151,7.2888,0;-.6228,6.4272,0;.9521,-1.8113,0;4.0749,3.5878,0;-1.9551,-1.2359,0;4.0275,6.551,0;2.9122,.4164,0;-4.9739,8.3947,0;-3.7449,.5497,0;-1.2261,7.8656,0;
Duplicates	ChEBI182860_s0;ChEBI182921_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182860_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182860_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182860_s0.sdf