CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108870 (9490)

Formula C₃₃H₃₄N₂O₂

MW 490.64

InChIKey KSHBUZXOUSYXAJ-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 7.32

logP 7.4112

PSA 55.12

MR 150.051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.5062

PM7_Total_Energy_ev -5475.17898

PM7_Electronic_Energy_ev -55704.35026

PM7_Dipole_Debye 6.3588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 488.89

PM7_COSMO_Volue_cubic_ang 621.72

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.7061829079420145

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

SMILES c1ccc(cc1)Cn2c-3c(c(n2)c4ccc(cc4)C(=O)O)CCc5c3cc6c(c5)C(CCC6(C)C)(C)C

Canonical_SMILES OC(=O)c1ccc(cc1)c1nn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1ccccc1

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

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

AuxInfo 1/1/N:31,32,29,30,1,2,3,8,9,4,5,6,7,23,24,26,25,11,10,33,19,12,14,16,18,13,17,15,20,21,22,28,27,34,35,36,37/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(36,37)/F:31,32,29,30,1,2,3,8,9,4,5,6,7,23,24,26,25,11,10,33,19,12,14,16,18,13,17,15,20,21,22,28,27,34,35,37,36/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;s4d5;d10;s6d7;s10;d11s13;s11d15;;d8s9;s12s18;s13d18;s14;s16;s18s23;;s25;s15s25;s17s26;s27;s27;s28;s28;s19;d20;s21s33s34;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:6.2887,5.8796,0;6.552,4.9148,0;5.323,6.1395,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;5.8424,4.2028,0;4.6135,5.4275,0;2.6126,1.5041,0;2.6045,-.5048,0;7.6082,.6248,0;3.4788,.9979,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;4.8696,4.4556,0;6.0926,1.4998,0;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;3.6343,3.216,0;6.0926,2.5101,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;6.6416,6.2338,0;7.0353,4.787,0;5.1935,6.6225,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;5.9741,3.7205,0;4.1307,5.5575,0;2.6143,2.0041,0;2.6034,-1.0048,0;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;3.2813,2.8618,0;3.2801,3.5689,0;11.5143,-.6302,0;

Duplicates CHEMBL108870

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108870.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108870.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108870.sdf

Formula	C₃₃H₃₄N₂O₂
MW	490.64
InChIKey	KSHBUZXOUSYXAJ-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	7.32
logP	7.4112
PSA	55.12
MR	150.051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.5062
PM7_Total_Energy_ev	-5475.17898
PM7_Electronic_Energy_ev	-55704.35026
PM7_Dipole_Debye	6.3588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	488.89
PM7_COSMO_Volue_cubic_ang	621.72
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.7061829079420145
OPENEYE_Name	4-(1-benzyl-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indazol-3-yl)benzoic acid
SMILES	c1ccc(cc1)Cn2c-3c(c(n2)c4ccc(cc4)C(=O)O)CCc5c3cc6c(c5)C(CCC6(C)C)(C)C
Canonical_SMILES	OC(=O)c1ccc(cc1)c1nn(c2c1CCc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1ccccc1
InChI	1/C33H34N2O2/c1-32(2)16-17-33(3,4)28-19-26-24(18-27(28)32)14-15-25-29(22-10-12-23(13-11-22)31(36)37)34-35(30(25)26)20-21-8-6-5-7-9-21/h5-13,18-19H,14-17,20H2,1-4H3,(H,36,37)/f/h36H
InChI_3D	1S/C33H34N2O2/c1-32(2)16-17-33(3,4)28-19-26-24(18-27(28)32)14-15-25-29(22-10-12-23(13-11-22)31(36)37)34-35(30(25)26)20-21-8-6-5-7-9-21/h5-13,18-19H,14-17,20H2,1-4H3,(H,36,37)
AuxInfo	1/1/N:31,32,29,30,1,2,3,8,9,4,5,6,7,23,24,26,25,11,10,33,19,12,14,16,18,13,17,15,20,21,22,28,27,34,35,36,37/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(36,37)/F:31,32,29,30,1,2,3,8,9,4,5,6,7,23,24,26,25,11,10,33,19,12,14,16,18,13,17,15,20,21,22,28,27,34,35,37,36/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;;;s4d5;d10;s6d7;s10;d11s13;s11d15;;d8s9;s12s18;s13d18;s14;s16;s18s23;;s25;s15s25;s17s26;s27;s27;s28;s28;s19;d20;s21s33s34;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:6.2887,5.8796,0;6.552,4.9148,0;5.323,6.1395,0;8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;5.8424,4.2028,0;4.6135,5.4275,0;2.6126,1.5041,0;2.6045,-.5048,0;7.6082,.6248,0;3.4788,.9979,0;9.3493,-.3803,0;1.7435,1.0042,0;3.4722,-.0076,0;1.7377,-.0031,0;5.2177,.9946,0;4.8696,4.4556,0;6.0926,1.4998,0;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;3.6343,3.216,0;6.0926,2.5101,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;6.6416,6.2338,0;7.0353,4.787,0;5.1935,6.6225,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;5.9741,3.7205,0;4.1307,5.5575,0;2.6143,2.0041,0;2.6034,-1.0048,0;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;3.2813,2.8618,0;3.2801,3.5689,0;11.5143,-.6302,0;
Duplicates	CHEMBL108870
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108870.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108870.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108870.sdf