CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186974 (2528858)

Formula C₃₈H₄₀O₁₂

MW 688.73

InChIKey WCJDAXJZZVWGNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 50

Number_Rings 9

Number_Bonds 98

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 12

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -1.71

logP 1.6123

PSA 217.74

MR 174.677

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.13132

PM7_Total_Energy_ev -8749.12518

PM7_Electronic_Energy_ev -108921.41055

PM7_Dipole_Debye 4.0191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 516.86

PM7_COSMO_Volue_cubic_ang 762.19

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -5.34

PM7_Electronigativity_ev 5.34

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 3.372232734153264

OPENEYE_Name (1~{S},2~{S},3~{R},7~{S},10~{S},18~{S})-13-[[(3~{R},4~{a}~{S},6~{a}~{R},12~{S},12~{a}~{S},12~{b}~{S})-3,4~{a},8,12,12~{a}-pentahydroxy-3-methyl-7-oxo-5,6,12,12~{b}-tetrahydro-4~{H}-benzo[a]anthracen-6~{a}-yl]oxy]-3,7,18-trihydroxy-5-methyl-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12(17),13,15-tetraen-11-one

SMILES c1cc2c(c(c1)O)C(=O)C3(CCC4(CC(C=CC4C3(C2O)O)(C)O)O)Oc5cccc6c5C(=O)C78CCC9(CC(=CC(C9C7(C6O)O8)O)C)O

Canonical_SMILES CC1=C[C@@H](O)[C@H]2[C@](C1)(O)CC[C@@]13[C@@]2(O1)[C@@H](O)c1cccc(c1C3=O)O[C@@]12CC[C@]3([C@@H]([C@]2(O)[C@H](c2c(C1=O)c(O)ccc2)O)C=C[C@](C3)(C)O)O

InChI 1/C38H40O12/c1-18-15-22(40)27-33(46,16-18)11-14-36-31(44)26-20(29(42)38(27,36)50-36)6-4-8-23(26)49-35-13-12-34(47)17-32(2,45)10-9-24(34)37(35,48)28(41)19-5-3-7-21(39)25(19)30(35)43/h3-10,15,22,24,27-29,39-42,45-48H,11-14,16-17H2,1-2H3

InChI_3D 1S/C38H40O12/c1-18-15-22(40)27-33(46,16-18)11-14-36-31(44)26-20(29(42)38(27,36)50-36)6-4-8-23(26)49-35-13-12-34(47)17-32(2,45)10-9-24(34)37(35,48)28(41)19-5-3-7-21(39)25(19)30(35)43/h3-10,15,22,24,27-29,39-42,45-48H,11-14,16-17H2,1-2H3/t22-,24+,27+,28+,29+,32+,33+,34+,35+,36-,37+,38+/m1/s1

AuxInfo 1/0/N:37,38,1,2,3,4,5,6,13,14,22,23,21,20,15,19,24,18,9,10,11,28,12,27,7,8,29,26,25,17,16,30,34,35,32,31,36,33,42,45,44,43,40,39,46,47,48,49,50,41/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;d13;;s8;s7;d15;s18;;;s20;s21;;s10;s9;s13;s15;s28;s14s24;s16s20;s17s21;s25s29s31;s19s22s29;s23s24s27;s26s27s32;s18;s30;d16;d17;s31s33;s11;s25;s26;s28;s30;s34;s35;s36;s12s32;s1;s2;s3;s4;s5;s6;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s37;s37;s37;s38;s38;s38;s42;s43;s44;s45;s46;s47;s48;s49;/rC:-6.1156,-1.4914,0;-5.244,-4.743,0;-5.2449,-.9818,0;-5.2486,-5.743,0;-6.1156,-2.5002,0;-4.3756,-4.2471,0;-4.3785,-2.5002,0;-3.5166,-5.7511,0;-4.3742,-1.4914,0;-4.3849,-6.247,0;-5.2449,-2.9996,0;-3.5119,-4.7511,0;-1.7588,.0143,0;-.874,.5136,0;-4.4034,-10.247,0;-2.6529,-6.2551,0;-3.5117,-3.0056,0;-3.5397,-10.751,0;-2.6714,-10.255,0;-1.7938,-7.7591,0;-1.771,-3.0096,0;-1.7984,-8.759,0;-.8964,-2.5132,0;-.0106,-1.0132,0;-4.3895,-7.247,0;-3.5031,-.9878,0;-1.7617,-.9968,0;-4.3988,-9.247,0;-3.5305,-8.751,0;;-2.6575,-7.255,0;-2.6355,-2.5051,0;-3.5258,-7.751,0;-2.6668,-9.255,0;-.8877,-1.5106,0;-2.6308,-1.4988,0;-3.5444,-11.751,0;.3501,.9367,0;-1.7845,-5.7591,0;-3.5161,-4.0056,0;-2.6621,-8.255,0;-5.243,-4.7496,0;-5.3735,-7.0688,0;-4.1446,-.2206,0;-5.3844,-9.4161,0;1.7204,-.3203,0;-3.5351,-9.751,0;-1.7578,-2.0034,0;-3.4996,-1.994,0;-2.6436,-4.2551,0;-6.5493,-1.2427,0;-5.6758,-4.491,0;-5.2449,-.4818,0;-5.6828,-5.991,0;-6.5483,-2.7508,0;-4.3733,-3.7471,0;-2.1902,.267,0;-.8696,1.0136,0;-4.8376,-10.495,0;-2.1786,-10.1705,0;-2.5026,-10.7256,0;-1.6206,-7.29,0;-1.3018,-7.8482,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-1.3056,-8.6745,0;-1.6296,-9.2297,0;-.4033,-2.4304,0;-.7291,-2.9844,0;.4826,-.9311,0;.1563,-1.4845,0;-4.5627,-7.7161,0;-3.1802,-.6061,0;-1.3274,-.7491,0;-4.5676,-8.7764,0;-3.5328,-9.251,0;-3.0444,-11.7533,0;-4.0444,-11.7487,0;-3.5467,-12.251,0;-.1183,1.1118,0;.8185,.7617,0;.5251,1.4051,0;-4.8097,-4.9991,0;-5.6967,-7.4503,0;-3.9727,.2489,0;-5.704,-9.0316,0;2.0455,.0596,0;-3.5374,-10.251,0;-2.1888,-1.7499,0;-3.5023,-2.494,0;

Duplicates CHEMBL5186974

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186974.sdf

Formula	C₃₈H₄₀O₁₂
MW	688.73
InChIKey	WCJDAXJZZVWGNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	50
Number_Rings	9
Number_Bonds	98
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	12
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-1.71
logP	1.6123
PSA	217.74
MR	174.677
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.13132
PM7_Total_Energy_ev	-8749.12518
PM7_Electronic_Energy_ev	-108921.41055
PM7_Dipole_Debye	4.0191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	516.86
PM7_COSMO_Volue_cubic_ang	762.19
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-5.34
PM7_Electronigativity_ev	5.34
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	3.372232734153264
OPENEYE_Name	(1~{S},2~{S},3~{R},7~{S},10~{S},18~{S})-13-[[(3~{R},4~{a}~{S},6~{a}~{R},12~{S},12~{a}~{S},12~{b}~{S})-3,4~{a},8,12,12~{a}-pentahydroxy-3-methyl-7-oxo-5,6,12,12~{b}-tetrahydro-4~{H}-benzo[a]anthracen-6~{a}-yl]oxy]-3,7,18-trihydroxy-5-methyl-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12(17),13,15-tetraen-11-one
SMILES	c1cc2c(c(c1)O)C(=O)C3(CCC4(CC(C=CC4C3(C2O)O)(C)O)O)Oc5cccc6c5C(=O)C78CCC9(CC(=CC(C9C7(C6O)O8)O)C)O
Canonical_SMILES	CC1=C[C@@H](O)[C@H]2[C@](C1)(O)CC[C@@]13[C@@]2(O1)[C@@H](O)c1cccc(c1C3=O)O[C@@]12CC[C@]3([C@@H]([C@]2(O)[C@H](c2c(C1=O)c(O)ccc2)O)C=C[C@](C3)(C)O)O
InChI	1/C38H40O12/c1-18-15-22(40)27-33(46,16-18)11-14-36-31(44)26-20(29(42)38(27,36)50-36)6-4-8-23(26)49-35-13-12-34(47)17-32(2,45)10-9-24(34)37(35,48)28(41)19-5-3-7-21(39)25(19)30(35)43/h3-10,15,22,24,27-29,39-42,45-48H,11-14,16-17H2,1-2H3
InChI_3D	1S/C38H40O12/c1-18-15-22(40)27-33(46,16-18)11-14-36-31(44)26-20(29(42)38(27,36)50-36)6-4-8-23(26)49-35-13-12-34(47)17-32(2,45)10-9-24(34)37(35,48)28(41)19-5-3-7-21(39)25(19)30(35)43/h3-10,15,22,24,27-29,39-42,45-48H,11-14,16-17H2,1-2H3/t22-,24+,27+,28+,29+,32+,33+,34+,35+,36-,37+,38+/m1/s1
AuxInfo	1/0/N:37,38,1,2,3,4,5,6,13,14,22,23,21,20,15,19,24,18,9,10,11,28,12,27,7,8,29,26,25,17,16,30,34,35,32,31,36,33,42,45,44,43,40,39,46,47,48,49,50,41/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;;d13;;s8;s7;d15;s18;;;s20;s21;;s10;s9;s13;s15;s28;s14s24;s16s20;s17s21;s25s29s31;s19s22s29;s23s24s27;s26s27s32;s18;s30;d16;d17;s31s33;s11;s25;s26;s28;s30;s34;s35;s36;s12s32;s1;s2;s3;s4;s5;s6;s13;s14;s15;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s37;s37;s37;s38;s38;s38;s42;s43;s44;s45;s46;s47;s48;s49;/rC:-6.1156,-1.4914,0;-5.244,-4.743,0;-5.2449,-.9818,0;-5.2486,-5.743,0;-6.1156,-2.5002,0;-4.3756,-4.2471,0;-4.3785,-2.5002,0;-3.5166,-5.7511,0;-4.3742,-1.4914,0;-4.3849,-6.247,0;-5.2449,-2.9996,0;-3.5119,-4.7511,0;-1.7588,.0143,0;-.874,.5136,0;-4.4034,-10.247,0;-2.6529,-6.2551,0;-3.5117,-3.0056,0;-3.5397,-10.751,0;-2.6714,-10.255,0;-1.7938,-7.7591,0;-1.771,-3.0096,0;-1.7984,-8.759,0;-.8964,-2.5132,0;-.0106,-1.0132,0;-4.3895,-7.247,0;-3.5031,-.9878,0;-1.7617,-.9968,0;-4.3988,-9.247,0;-3.5305,-8.751,0;;-2.6575,-7.255,0;-2.6355,-2.5051,0;-3.5258,-7.751,0;-2.6668,-9.255,0;-.8877,-1.5106,0;-2.6308,-1.4988,0;-3.5444,-11.751,0;.3501,.9367,0;-1.7845,-5.7591,0;-3.5161,-4.0056,0;-2.6621,-8.255,0;-5.243,-4.7496,0;-5.3735,-7.0688,0;-4.1446,-.2206,0;-5.3844,-9.4161,0;1.7204,-.3203,0;-3.5351,-9.751,0;-1.7578,-2.0034,0;-3.4996,-1.994,0;-2.6436,-4.2551,0;-6.5493,-1.2427,0;-5.6758,-4.491,0;-5.2449,-.4818,0;-5.6828,-5.991,0;-6.5483,-2.7508,0;-4.3733,-3.7471,0;-2.1902,.267,0;-.8696,1.0136,0;-4.8376,-10.495,0;-2.1786,-10.1705,0;-2.5026,-10.7256,0;-1.6206,-7.29,0;-1.3018,-7.8482,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-1.3056,-8.6745,0;-1.6296,-9.2297,0;-.4033,-2.4304,0;-.7291,-2.9844,0;.4826,-.9311,0;.1563,-1.4845,0;-4.5627,-7.7161,0;-3.1802,-.6061,0;-1.3274,-.7491,0;-4.5676,-8.7764,0;-3.5328,-9.251,0;-3.0444,-11.7533,0;-4.0444,-11.7487,0;-3.5467,-12.251,0;-.1183,1.1118,0;.8185,.7617,0;.5251,1.4051,0;-4.8097,-4.9991,0;-5.6967,-7.4503,0;-3.9727,.2489,0;-5.704,-9.0316,0;2.0455,.0596,0;-3.5374,-10.251,0;-2.1888,-1.7499,0;-3.5023,-2.494,0;
Duplicates	CHEMBL5186974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186974.sdf