CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106553 (6924)

Formula C₃₅H₃₈N₂O₂

MW 518.7

InChIKey YVLFYHDKVVFNAP-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.69

logP 8.1463

PSA 55.12

MR 159.548

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.33902

PM7_Total_Energy_ev -5775.64892

PM7_Electronic_Energy_ev -61840.92067

PM7_Dipole_Debye 4.30132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -0.545

PM7_COSMO_Area_square_ang 511

PM7_COSMO_Volue_cubic_ang 667

PM7_Electron_Affinity_ev 0.545

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -4.437

PM7_Electronigativity_ev 4.437

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 2.5291584018499487

OPENEYE_Name 4-[5,5,7,7,10,10-hexamethyl-1-(3-pyridylmethyl)-8,9-dihydro-4~{H}-naphtho[2,3-g]indol-3-yl]benzoic acid

SMILES c1cc(cnc1)Cn2cc(c3c2-c4cc5c(cc4C(C3)(C)C)C(CCC5(C)C)(C)C)c6ccc(cc6)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cn(c2c1CC(C)(C)c1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1cccnc1

InChI 1/C35H38N2O2/c1-33(2)13-14-34(3,4)30-17-28-25(16-29(30)33)31-26(18-35(28,5)6)27(23-9-11-24(12-10-23)32(38)39)21-37(31)20-22-8-7-15-36-19-22/h7-12,15-17,19,21H,13-14,18,20H2,1-6H3,(H,38,39)/f/h38H

InChI_3D 1S/C35H38N2O2/c1-33(2)13-14-34(3,4)30-17-28-25(16-29(30)33)31-26(18-35(28,5)6)27(23-9-11-24(12-10-23)32(38)39)21-37(31)20-22-8-7-15-36-19-22/h7-12,15-17,19,21H,13-14,18,20H2,1-6H3,(H,38,39)

AuxInfo 1/1/N:29,30,33,34,31,32,1,6,2,3,4,5,24,25,9,7,8,23,10,35,11,20,12,15,13,19,14,17,16,18,21,22,26,28,27,36,37,38,39/E:(1,2)(3,4)(5,6)(9,10)(11,12)(38,39)/F:29,30,33,34,31,32,1,6,2,3,4,5,24,25,9,7,8,23,10,35,11,20,12,15,13,19,14,17,16,18,21,22,26,28,27,36,37,39,38/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;s7;d8s13;s8d16;s14;s6d10;s13d19;s15;s19;;s24;s16s24;s17s23;s18s25;s26;s26;s27;s27;s28;s28;s20;d9s10;s11s21s35;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s39;/rC:4.2526,6.131,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.5498,5.4196,0;2.6126,1.5041,0;2.6045,-.5048,0;5.2244,5.874,0;4.7807,4.1967,0;6.0926,2.5101,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;3.8089,4.4537,0;4.3461,1.5014,0;10.2153,-.8803,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;4.3494,-.5121,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;5.4771,-1.8503,0;3.7081,-1.2794,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.103,3.7454,0;5.4933,4.9055,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;4.121,6.6134,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.0664,5.5475,0;2.6143,2.0041,0;2.6034,-1.0048,0;5.5758,6.2297,0;4.9102,3.7137,0;6.4462,2.8637,0;5.7101,.0792,0;5.3896,-.4776,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;-.6279,2.5368,0;.141,3.176,0;-.5631,3.2409,0;1.14,2.5969,0;1.9031,1.9507,0;1.8447,2.6554,0;5.8595,-1.5281,0;5.0948,-2.1725,0;5.7993,-2.2326,0;3.3244,-.9587,0;4.0917,-1.6,0;3.3874,-1.663,0;1.1269,-1.5899,0;1.894,-.9483,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;2.7501,3.3912,0;2.7489,4.0983,0;11.5143,-.6302,0;

Duplicates CHEMBL106553

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106553.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106553.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106553.sdf

Formula	C₃₅H₃₈N₂O₂
MW	518.7
InChIKey	YVLFYHDKVVFNAP-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.69
logP	8.1463
PSA	55.12
MR	159.548
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.33902
PM7_Total_Energy_ev	-5775.64892
PM7_Electronic_Energy_ev	-61840.92067
PM7_Dipole_Debye	4.30132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-0.545
PM7_COSMO_Area_square_ang	511
PM7_COSMO_Volue_cubic_ang	667
PM7_Electron_Affinity_ev	0.545
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-4.437
PM7_Electronigativity_ev	4.437
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	2.5291584018499487
OPENEYE_Name	4-[5,5,7,7,10,10-hexamethyl-1-(3-pyridylmethyl)-8,9-dihydro-4~{H}-naphtho[2,3-g]indol-3-yl]benzoic acid
SMILES	c1cc(cnc1)Cn2cc(c3c2-c4cc5c(cc4C(C3)(C)C)C(CCC5(C)C)(C)C)c6ccc(cc6)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cn(c2c1CC(C)(C)c1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1cccnc1
InChI	1/C35H38N2O2/c1-33(2)13-14-34(3,4)30-17-28-25(16-29(30)33)31-26(18-35(28,5)6)27(23-9-11-24(12-10-23)32(38)39)21-37(31)20-22-8-7-15-36-19-22/h7-12,15-17,19,21H,13-14,18,20H2,1-6H3,(H,38,39)/f/h38H
InChI_3D	1S/C35H38N2O2/c1-33(2)13-14-34(3,4)30-17-28-25(16-29(30)33)31-26(18-35(28,5)6)27(23-9-11-24(12-10-23)32(38)39)21-37(31)20-22-8-7-15-36-19-22/h7-12,15-17,19,21H,13-14,18,20H2,1-6H3,(H,38,39)
AuxInfo	1/1/N:29,30,33,34,31,32,1,6,2,3,4,5,24,25,9,7,8,23,10,35,11,20,12,15,13,19,14,17,16,18,21,22,26,28,27,36,37,38,39/E:(1,2)(3,4)(5,6)(9,10)(11,12)(38,39)/F:29,30,33,34,31,32,1,6,2,3,4,5,24,25,9,7,8,23,10,35,11,20,12,15,13,19,14,17,16,18,21,22,26,28,27,36,37,39,38/E:(1,2)(3,4)(5,6)(9,10)(11,12)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;s7;d8s13;s8d16;s14;s6d10;s13d19;s15;s19;;s24;s16s24;s17s23;s18s25;s26;s26;s27;s27;s28;s28;s20;d9s10;s11s21s35;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s39;/rC:4.2526,6.131,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.5498,5.4196,0;2.6126,1.5041,0;2.6045,-.5048,0;5.2244,5.874,0;4.7807,4.1967,0;6.0926,2.5101,0;7.6082,.6248,0;3.4788,.9979,0;6.0926,1.4998,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;3.8089,4.4537,0;4.3461,1.5014,0;10.2153,-.8803,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;4.3494,-.5121,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;5.4771,-1.8503,0;3.7081,-1.2794,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.103,3.7454,0;5.4933,4.9055,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;4.121,6.6134,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.0664,5.5475,0;2.6143,2.0041,0;2.6034,-1.0048,0;5.5758,6.2297,0;4.9102,3.7137,0;6.4462,2.8637,0;5.7101,.0792,0;5.3896,-.4776,0;-.4917,.9254,0;-.1685,1.4816,0;-.1712,-.4698,0;-.4923,.0872,0;-.6279,2.5368,0;.141,3.176,0;-.5631,3.2409,0;1.14,2.5969,0;1.9031,1.9507,0;1.8447,2.6554,0;5.8595,-1.5281,0;5.0948,-2.1725,0;5.7993,-2.2326,0;3.3244,-.9587,0;4.0917,-1.6,0;3.3874,-1.663,0;1.1269,-1.5899,0;1.894,-.9483,0;1.8312,-1.6527,0;.1254,-2.1632,0;-.64,-1.5197,0;-.5791,-2.2242,0;2.7501,3.3912,0;2.7489,4.0983,0;11.5143,-.6302,0;
Duplicates	CHEMBL106553
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106553.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106553.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106553.sdf