CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108497 (9097)

Formula C₃₃H₃₄N₂O₂

MW 490.64

InChIKey XNLAYFRZRBRIEL-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 76

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 1

XLogP3 0

XLogP 6.78

logP 7.4112

PSA 55.12

MR 150.051

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.49514

PM7_Total_Energy_ev -5475.71314

PM7_Electronic_Energy_ev -54859.64327

PM7_Dipole_Debye 6.80355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 500.1

PM7_COSMO_Volue_cubic_ang 616.02

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.493

PM7_Electronigativity_ev 4.493

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.6216946753246755

OPENEYE_Name 4-[7,7,10,10-tetramethyl-1-(4-pyridylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid

SMILES c1cc(ccc1c2cn(c-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)Cc6ccncc6)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1ccncc1

InChI 1/C33H34N2O2/c1-32(2)13-14-33(3,4)29-18-26-24(17-28(29)32)9-10-25-27(22-5-7-23(8-6-22)31(36)37)20-35(30(25)26)19-21-11-15-34-16-12-21/h5-8,11-12,15-18,20H,9-10,13-14,19H2,1-4H3,(H,36,37)/f/h36H

InChI_3D 1S/C33H34N2O2/c1-32(2)13-14-33(3,4)29-18-26-24(17-28(29)32)9-10-25-27(22-5-7-23(8-6-22)31(36)37)20-35(30(25)26)19-21-11-15-34-16-12-21/h5-8,11-12,15-18,20H,9-10,13-14,19H2,1-4H3,(H,36,37)

AuxInfo 1/1/N:31,32,29,30,1,2,3,4,23,24,5,6,26,25,9,10,8,7,33,11,20,12,15,17,19,13,14,18,16,21,22,28,27,34,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(36,37)/F:31,32,29,30,1,2,3,4,23,24,5,6,26,25,9,10,8,7,33,11,20,12,15,17,19,13,14,18,16,21,22,28,27,34,35,37,36/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s6;;s1d2;d7;d11s12;s3d4;s7;d8s13;s8d16;s14;s5d6;s13d19;s15;s17;s19s23;;s25;s16s25;s18s26;s27;s27;s28;s28;s20;s9d10;s11s21s33;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;/rC:8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.5456,5.4185,0;4.7746,4.1938,0;2.6126,1.5041,0;2.6045,-.5048,0;4.2551,6.1305,0;5.4841,4.9058,0;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;4.3494,-.5121,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.103,3.7454,0;5.228,5.8778,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.0622,5.5463,0;4.9041,3.7108,0;2.6143,2.0041,0;2.6034,-1.0048,0;4.1235,6.6128,0;5.9669,4.7758,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;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;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 CHEMBL108497

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108497.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108497.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108497.sdf

Formula	C₃₃H₃₄N₂O₂
MW	490.64
InChIKey	XNLAYFRZRBRIEL-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	76
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	1
XLogP3	0
XLogP	6.78
logP	7.4112
PSA	55.12
MR	150.051
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.49514
PM7_Total_Energy_ev	-5475.71314
PM7_Electronic_Energy_ev	-54859.64327
PM7_Dipole_Debye	6.80355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	500.1
PM7_COSMO_Volue_cubic_ang	616.02
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.493
PM7_Electronigativity_ev	4.493
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.6216946753246755
OPENEYE_Name	4-[7,7,10,10-tetramethyl-1-(4-pyridylmethyl)-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
SMILES	c1cc(ccc1c2cn(c-3c2CCc4c3cc5c(c4)C(CCC5(C)C)(C)C)Cc6ccncc6)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1ccncc1
InChI	1/C33H34N2O2/c1-32(2)13-14-33(3,4)29-18-26-24(17-28(29)32)9-10-25-27(22-5-7-23(8-6-22)31(36)37)20-35(30(25)26)19-21-11-15-34-16-12-21/h5-8,11-12,15-18,20H,9-10,13-14,19H2,1-4H3,(H,36,37)/f/h36H
InChI_3D	1S/C33H34N2O2/c1-32(2)13-14-33(3,4)29-18-26-24(17-28(29)32)9-10-25-27(22-5-7-23(8-6-22)31(36)37)20-35(30(25)26)19-21-11-15-34-16-12-21/h5-8,11-12,15-18,20H,9-10,13-14,19H2,1-4H3,(H,36,37)
AuxInfo	1/1/N:31,32,29,30,1,2,3,4,23,24,5,6,26,25,9,10,8,7,33,11,20,12,15,17,19,13,14,18,16,21,22,28,27,34,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)(36,37)/F:31,32,29,30,1,2,3,4,23,24,5,6,26,25,9,10,8,7,33,11,20,12,15,17,19,13,14,18,16,21,22,28,27,34,35,37,36/E:(1,2)(3,4)(5,6)(7,8)(11,12)(15,16)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s6;;s1d2;d7;d11s12;s3d4;s7;d8s13;s8d16;s14;s5d6;s13d19;s15;s17;s19s23;;s25;s16s25;s18s26;s27;s27;s28;s28;s20;s9d10;s11s21s33;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;/rC:8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.5456,5.4185,0;4.7746,4.1938,0;2.6126,1.5041,0;2.6045,-.5048,0;4.2551,6.1305,0;5.4841,4.9058,0;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;4.3494,-.5121,0;5.2178,-.008,0;.0009,1.0112,0;;.8753,1.5107,0;.8689,-.502,0;-.2434,2.8564,0;1.5216,2.2738,0;1.5104,-1.2691,0;-.2573,-1.8415,0;3.103,3.7454,0;5.228,5.8778,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.0622,5.5463,0;4.9041,3.7108,0;2.6143,2.0041,0;2.6034,-1.0048,0;4.1235,6.6128,0;5.9669,4.7758,0;6.4462,2.8637,0;4.6716,-.8944,0;4.0287,-.8957,0;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;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	CHEMBL108497
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108497.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108497.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108497.sdf