CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185937 (2527762)

Formula C₃₃H₅₀O₁₀

MW 606.75

InChIKey NVYABJBGTDGEGR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 97

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.79

logP 2.4765

PSA 162.98

MR 158.285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -460.83064

PM7_Total_Energy_ev -7682.75381

PM7_Electronic_Energy_ev -85951.13736

PM7_Dipole_Debye 3.42061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.659

PM7_LUMO_Energy_ev 0.161

PM7_COSMO_Area_square_ang 556.79

PM7_COSMO_Volue_cubic_ang 741.42

PM7_Electron_Affinity_ev -0.161

PM7_Ionization_Energy_ev 9.659

PM7_Energy_Gap_ev 9.82

PM7_Global_Hardness_ev 4.91

PM7_Global_Softness_ev 0.20366598778004075

PM7_Chemical_Potential_ev -4.749

PM7_Electronigativity_ev 4.749

PM7_Back_Donation_Energy_ev -1.2275

PM7_Electrophilicity_ev 2.2966396130346234

OPENEYE_Name [(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-17-acetyl-3-[(2~{S},4~{S},5~{R})-4,5-dihydroxytetrahydropyran-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (~{E})-3,4-dimethylpent-2-enoate

SMILES C1=C2CC(CCC2(C3CC(C4(C(CCC4(C3(C1)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC5CC(C(CO5)O)O

Canonical_SMILES O=C(O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@@](O)(CC2)C(=O)C)O)O)O[C@@H]1OC[C@H]([C@H](C1)O)O)/C=C(/C(C)C)C

InChI 1/C33H50O10/c1-18(2)19(3)13-27(37)43-26-16-25-29(5)9-8-22(42-28-15-23(35)24(36)17-41-28)14-21(29)7-10-32(25,39)33(40)12-11-31(38,20(4)34)30(26,33)6/h7,13,18,22-26,28,35-36,38-40H,8-12,14-17H2,1-6H3

InChI_3D 1S/C33H50O10/c1-18(2)19(3)13-27(37)43-26-16-25-29(5)9-8-22(42-28-15-23(35)24(36)17-41-28)14-21(29)7-10-32(25,39)33(40)12-11-31(38,20(4)34)30(26,33)6/h7,13,18,22-26,28,35-36,38-40H,8-12,14-17H2,1-6H3/b19-13+/t22-,23-,24+,25+,26+,28-,29-,30+,31+,32-,33+/m0/s1

AuxInfo 1/0/N:31,32,27,28,29,30,1,9,10,7,11,12,3,8,14,13,15,33,4,6,2,17,19,20,16,18,5,21,22,24,23,25,26,35,37,38,34,39,40,41,36,43,42/E:(1,2)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;s1;s2;;s9;;s11;;;;s13;s8s9;s13;s14;s15s19;s14;s2s10s16;s6s11;s18s23;s7s16;s12s24s25;s4;s6;s22;s24;;;s4s31s32;d5;d6;s15s21;s19;s20;s23;s25;s26;s5s18;s17s21;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s37;s38;s39;s40;s41;/rC:-3.7063,3.6558,0;-3.705,2.6559,0;-8.8642,.598,0;-9.8493,.4259,0;-8.5207,1.5372,0;-9.7909,4.4642,0;-4.5759,4.1596,0;-2.8394,2.152,0;-3.7073,.6487,0;-4.5811,1.1464,0;-8.062,5.1699,0;-7.1866,5.6738,0;-6.3168,2.1405,0;-.8675,.4975,0;.8675,1.5027,0;-5.4467,2.648,0;-2.8364,1.1515,0;-7.1922,2.6484,0;;.8675,.4975,0;-.8675,1.5027,0;-4.5752,2.152,0;-8.0681,4.157,0;-7.192,3.6586,0;-5.4466,3.6582,0;-6.3166,4.1625,0;-10.4909,1.1929,0;-10.4351,3.6993,0;-3.7103,1.65,0;-7.1945,4.6586,0;-11.1319,-.1698,0;-9.2536,-.8568,0;-10.1928,-.5133,0;-9.1624,2.3042,0;-10.1312,5.4045,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-8.408,3.2166,0;-6.3131,3.159,0;-5.0773,5.3981,0;-7.5357,1.7093,0;-1.852,1.3271,0;-3.2732,3.9058,0;-8.5434,.2145,0;-4.8968,4.543,0;-4.254,4.5422,0;-2.6677,2.6216,0;-2.3469,2.0656,0;-3.3851,.2663,0;-4.0272,.2644,0;-4.7512,.6762,0;-5.0733,1.2342,0;-8.5548,5.0852,0;-8.2317,5.6402,0;-7.436,6.1071,0;-6.7532,5.9232,0;-5.9946,1.7582,0;-6.6382,1.7575,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0145,2.8993,0;-2.665,.6819,0;-7.6845,2.7357,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;-10.1074,1.5137,0;-10.8744,.8721,0;-10.8117,1.5764,0;-10.0527,3.3772,0;-10.8175,4.0214,0;-10.7572,3.3169,0;-3.4593,2.0824,0;-3.9613,1.2175,0;-3.2779,1.399,0;-7.6945,4.6573,0;-6.6945,4.6599,0;-7.1958,5.1586,0;-10.9602,.2997,0;-11.3037,-.6394,0;-11.6015,.0019,0;-9.4253,-1.3264,0;-9.0819,-.3872,0;-8.784,-1.0285,0;-10.3645,-.9829,0;.9521,-1.8113,0;2.9122,.4164,0;-8.0857,2.8343,0;-6.7459,3.4094,0;-5.206,5.8812,0;

Duplicates CHEMBL5185937

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185937.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185937.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185937.sdf

Formula	C₃₃H₅₀O₁₀
MW	606.75
InChIKey	NVYABJBGTDGEGR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	97
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.79
logP	2.4765
PSA	162.98
MR	158.285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-460.83064
PM7_Total_Energy_ev	-7682.75381
PM7_Electronic_Energy_ev	-85951.13736
PM7_Dipole_Debye	3.42061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.659
PM7_LUMO_Energy_ev	0.161
PM7_COSMO_Area_square_ang	556.79
PM7_COSMO_Volue_cubic_ang	741.42
PM7_Electron_Affinity_ev	-0.161
PM7_Ionization_Energy_ev	9.659
PM7_Energy_Gap_ev	9.82
PM7_Global_Hardness_ev	4.91
PM7_Global_Softness_ev	0.20366598778004075
PM7_Chemical_Potential_ev	-4.749
PM7_Electronigativity_ev	4.749
PM7_Back_Donation_Energy_ev	-1.2275
PM7_Electrophilicity_ev	2.2966396130346234
OPENEYE_Name	[(3~{S},8~{S},9~{R},10~{R},12~{R},13~{S},14~{R},17~{S})-17-acetyl-3-[(2~{S},4~{S},5~{R})-4,5-dihydroxytetrahydropyran-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (~{E})-3,4-dimethylpent-2-enoate
SMILES	C1=C2CC(CCC2(C3CC(C4(C(CCC4(C3(C1)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC5CC(C(CO5)O)O
Canonical_SMILES	O=C(O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](CC3=CC[C@]2([C@@]2([C@@]1(C)[C@@](O)(CC2)C(=O)C)O)O)O[C@@H]1OC[C@H]([C@H](C1)O)O)/C=C(/C(C)C)C
InChI	1/C33H50O10/c1-18(2)19(3)13-27(37)43-26-16-25-29(5)9-8-22(42-28-15-23(35)24(36)17-41-28)14-21(29)7-10-32(25,39)33(40)12-11-31(38,20(4)34)30(26,33)6/h7,13,18,22-26,28,35-36,38-40H,8-12,14-17H2,1-6H3
InChI_3D	1S/C33H50O10/c1-18(2)19(3)13-27(37)43-26-16-25-29(5)9-8-22(42-28-15-23(35)24(36)17-41-28)14-21(29)7-10-32(25,39)33(40)12-11-31(38,20(4)34)30(26,33)6/h7,13,18,22-26,28,35-36,38-40H,8-12,14-17H2,1-6H3/b19-13+/t22-,23-,24+,25+,26+,28-,29-,30+,31+,32-,33+/m0/s1
AuxInfo	1/0/N:31,32,27,28,29,30,1,9,10,7,11,12,3,8,14,13,15,33,4,6,2,17,19,20,16,18,5,21,22,24,23,25,26,35,37,38,34,39,40,41,36,43,42/E:(1,2)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;;s1;s2;;s9;;s11;;;;s13;s8s9;s13;s14;s15s19;s14;s2s10s16;s6s11;s18s23;s7s16;s12s24s25;s4;s6;s22;s24;;;s4s31s32;d5;d6;s15s21;s19;s20;s23;s25;s26;s5s18;s17s21;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s37;s38;s39;s40;s41;/rC:-3.7063,3.6558,0;-3.705,2.6559,0;-8.8642,.598,0;-9.8493,.4259,0;-8.5207,1.5372,0;-9.7909,4.4642,0;-4.5759,4.1596,0;-2.8394,2.152,0;-3.7073,.6487,0;-4.5811,1.1464,0;-8.062,5.1699,0;-7.1866,5.6738,0;-6.3168,2.1405,0;-.8675,.4975,0;.8675,1.5027,0;-5.4467,2.648,0;-2.8364,1.1515,0;-7.1922,2.6484,0;;.8675,.4975,0;-.8675,1.5027,0;-4.5752,2.152,0;-8.0681,4.157,0;-7.192,3.6586,0;-5.4466,3.6582,0;-6.3166,4.1625,0;-10.4909,1.1929,0;-10.4351,3.6993,0;-3.7103,1.65,0;-7.1945,4.6586,0;-11.1319,-.1698,0;-9.2536,-.8568,0;-10.1928,-.5133,0;-9.1624,2.3042,0;-10.1312,5.4045,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-8.408,3.2166,0;-6.3131,3.159,0;-5.0773,5.3981,0;-7.5357,1.7093,0;-1.852,1.3271,0;-3.2732,3.9058,0;-8.5434,.2145,0;-4.8968,4.543,0;-4.254,4.5422,0;-2.6677,2.6216,0;-2.3469,2.0656,0;-3.3851,.2663,0;-4.0272,.2644,0;-4.7512,.6762,0;-5.0733,1.2342,0;-8.5548,5.0852,0;-8.2317,5.6402,0;-7.436,6.1071,0;-6.7532,5.9232,0;-5.9946,1.7582,0;-6.6382,1.7575,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-5.0145,2.8993,0;-2.665,.6819,0;-7.6845,2.7357,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;-10.1074,1.5137,0;-10.8744,.8721,0;-10.8117,1.5764,0;-10.0527,3.3772,0;-10.8175,4.0214,0;-10.7572,3.3169,0;-3.4593,2.0824,0;-3.9613,1.2175,0;-3.2779,1.399,0;-7.6945,4.6573,0;-6.6945,4.6599,0;-7.1958,5.1586,0;-10.9602,.2997,0;-11.3037,-.6394,0;-11.6015,.0019,0;-9.4253,-1.3264,0;-9.0819,-.3872,0;-8.784,-1.0285,0;-10.3645,-.9829,0;.9521,-1.8113,0;2.9122,.4164,0;-8.0857,2.8343,0;-6.7459,3.4094,0;-5.206,5.8812,0;
Duplicates	CHEMBL5185937
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185937.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185937.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185937.sdf