CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110849 (11744)

Formula C₃₂H₃₂N₂O₆

MW 540.61

InChIKey KIQWCLYGOZDPJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 7.10656

PSA 146.96

MR 156.488

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.99454

PM7_Total_Energy_ev -6504.74665

PM7_Electronic_Energy_ev -66703.06166

PM7_Dipole_Debye 5.00697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -1.456

PM7_COSMO_Area_square_ang 505.02

PM7_COSMO_Volue_cubic_ang 651

PM7_Electron_Affinity_ev 1.456

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 7.269

PM7_Global_Hardness_ev 3.6345

PM7_Global_Softness_ev 0.27514100976750583

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -0.908625

PM7_Electrophilicity_ev 3.5648906658412436

OPENEYE_Name 7-(8-cyano-6,7-dihydroxy-5-isopropyl-1-methoxy-3-methyl-2-naphthyl)-2,3-dihydroxy-4-isopropyl-8-methoxy-6-methyl-naphthalene-1-carbonitrile

SMILES C(#N)c1c2c(cc(c(c2OC)c3c(cc4c(c3OC)c(c(c(c4C(C)C)O)O)C#N)C)C)c(c(c1O)O)C(C)C

Canonical_SMILES COc1c(c(C)cc2c1c(C#N)c(O)c(c2C(C)C)O)c1c(C)cc2c(c1OC)c(C#N)c(c(c2C(C)C)O)O

InChI 1/C32H32N2O6/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,35-38H,1-8H3

InChI_3D 1S/C32H32N2O6/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,35-38H,1-8H3

AuxInfo 1/0/N:25,26,27,28,23,24,29,30,3,4,1,2,31,32,13,14,7,8,5,6,15,16,11,12,9,10,17,18,21,22,19,20,33,34,35,36,37,38,39,40/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;d3;d4;s5s7;s6s8;;s11;s3d11;s4d12;s7;s8;d5;d6;d9s11;d10s12;d15s17;d16s18;s13;s14;;;;;;;s15s25s26;s16s27s28;t1;t2;s17;s18;s21;s22;s19s29;s20s30;s3;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s35;s36;s37;s38;/rC:2.6036,-2.2489,0;-1.5095,-3.8815,0;.8679,1.5135,0;-3.259,-.877,0;2.6038,-.4989,0;-2.377,-3.384,0;1.7358,1.0057,0;-3.2503,-1.8825,0;1.7371,0,0;-2.3786,-2.384,0;;-1.5143,-.8772,0;0,1.0057,0;-2.3867,-.3768,0;2.6012,1.5124,0;-4.1204,-2.3811,0;3.4748,.0022,0;-3.245,-3.8902,0;.8679,-.4978,0;-1.5143,-1.8777,0;3.4735,1.0079,0;-4.1168,-3.3887,0;-.8675,1.5032,0;-2.3866,.6232,0;3.5965,3.2651,0;2.5939,4.2624,0;-5.1363,-.6402,0;-6.136,-2.3724,0;1.7334,-1.9981,0;.0072,-3.7479,0;2.5965,3.2624,0;-5.6361,-1.5063,0;2.6035,-3.2489,0;-.642,-4.3789,0;4.3408,-.4979,0;-3.2421,-4.8902,0;4.3394,1.5081,0;-4.9815,-3.891,0;.8676,-1.4978,0;.004,-2.7479,0;.8679,2.0135,0;-3.6927,-.6282,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-1.8866,.6232,0;-2.8866,.6232,0;-2.3866,1.1232,0;3.5952,3.7651,0;3.5979,2.7651,0;4.0965,3.2664,0;2.0939,4.2611,0;3.0939,4.2637,0;2.5925,4.7624,0;-4.7032,-.8901,0;-5.5693,-.3903,0;-4.8863,-.2072,0;-6.569,-2.1225,0;-5.7029,-2.6224,0;-6.3859,-2.8055,0;1.9836,-1.5651,0;1.4833,-2.431,0;2.1664,-2.2482,0;-.4928,-3.7495,0;.5072,-3.7463,0;.0088,-4.2479,0;2.0965,3.2611,0;-6.0692,-1.2564,0;4.7738,-.248,0;-3.6744,-5.1415,0;4.7725,1.2582,0;-4.9802,-4.391,0;

Duplicates CHEMBL110849

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110849.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110849.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110849.sdf

Formula	C₃₂H₃₂N₂O₆
MW	540.61
InChIKey	KIQWCLYGOZDPJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	7.10656
PSA	146.96
MR	156.488
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.99454
PM7_Total_Energy_ev	-6504.74665
PM7_Electronic_Energy_ev	-66703.06166
PM7_Dipole_Debye	5.00697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-1.456
PM7_COSMO_Area_square_ang	505.02
PM7_COSMO_Volue_cubic_ang	651
PM7_Electron_Affinity_ev	1.456
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	7.269
PM7_Global_Hardness_ev	3.6345
PM7_Global_Softness_ev	0.27514100976750583
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-0.908625
PM7_Electrophilicity_ev	3.5648906658412436
OPENEYE_Name	7-(8-cyano-6,7-dihydroxy-5-isopropyl-1-methoxy-3-methyl-2-naphthyl)-2,3-dihydroxy-4-isopropyl-8-methoxy-6-methyl-naphthalene-1-carbonitrile
SMILES	C(#N)c1c2c(cc(c(c2OC)c3c(cc4c(c3OC)c(c(c(c4C(C)C)O)O)C#N)C)C)c(c(c1O)O)C(C)C
Canonical_SMILES	COc1c(c(C)cc2c1c(C#N)c(O)c(c2C(C)C)O)c1c(C)cc2c(c1OC)c(C#N)c(c(c2C(C)C)O)O
InChI	1/C32H32N2O6/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,35-38H,1-8H3
InChI_3D	1S/C32H32N2O6/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,35-38H,1-8H3
AuxInfo	1/0/N:25,26,27,28,23,24,29,30,3,4,1,2,31,32,13,14,7,8,5,6,15,16,11,12,9,10,17,18,21,22,19,20,33,34,35,36,37,38,39,40/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;d3;d4;s5s7;s6s8;;s11;s3d11;s4d12;s7;s8;d5;d6;d9s11;d10s12;d15s17;d16s18;s13;s14;;;;;;;s15s25s26;s16s27s28;t1;t2;s17;s18;s21;s22;s19s29;s20s30;s3;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;s35;s36;s37;s38;/rC:2.6036,-2.2489,0;-1.5095,-3.8815,0;.8679,1.5135,0;-3.259,-.877,0;2.6038,-.4989,0;-2.377,-3.384,0;1.7358,1.0057,0;-3.2503,-1.8825,0;1.7371,0,0;-2.3786,-2.384,0;;-1.5143,-.8772,0;0,1.0057,0;-2.3867,-.3768,0;2.6012,1.5124,0;-4.1204,-2.3811,0;3.4748,.0022,0;-3.245,-3.8902,0;.8679,-.4978,0;-1.5143,-1.8777,0;3.4735,1.0079,0;-4.1168,-3.3887,0;-.8675,1.5032,0;-2.3866,.6232,0;3.5965,3.2651,0;2.5939,4.2624,0;-5.1363,-.6402,0;-6.136,-2.3724,0;1.7334,-1.9981,0;.0072,-3.7479,0;2.5965,3.2624,0;-5.6361,-1.5063,0;2.6035,-3.2489,0;-.642,-4.3789,0;4.3408,-.4979,0;-3.2421,-4.8902,0;4.3394,1.5081,0;-4.9815,-3.891,0;.8676,-1.4978,0;.004,-2.7479,0;.8679,2.0135,0;-3.6927,-.6282,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-1.8866,.6232,0;-2.8866,.6232,0;-2.3866,1.1232,0;3.5952,3.7651,0;3.5979,2.7651,0;4.0965,3.2664,0;2.0939,4.2611,0;3.0939,4.2637,0;2.5925,4.7624,0;-4.7032,-.8901,0;-5.5693,-.3903,0;-4.8863,-.2072,0;-6.569,-2.1225,0;-5.7029,-2.6224,0;-6.3859,-2.8055,0;1.9836,-1.5651,0;1.4833,-2.431,0;2.1664,-2.2482,0;-.4928,-3.7495,0;.5072,-3.7463,0;.0088,-4.2479,0;2.0965,3.2611,0;-6.0692,-1.2564,0;4.7738,-.248,0;-3.6744,-5.1415,0;4.7725,1.2582,0;-4.9802,-4.391,0;
Duplicates	CHEMBL110849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110849.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110849.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110849.sdf