CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106497 (6856)

Formula C₃₃H₃₄N₂O₃

MW 506.64

InChIKey VPLVQXOHBWMNJJ-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.78

logP 7.3607

PSA 64.35

MR 152.131

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.86154

PM7_Total_Energy_ev -5770.51998

PM7_Electronic_Energy_ev -59131.46122

PM7_Dipole_Debye 5.62456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 493.48

PM7_COSMO_Volue_cubic_ang 631.51

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 2.870626039152588

OPENEYE_Name 4-[1-(4-methoxy-3-pyridyl)-7,7,10,10-tetramethyl-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)c6cnccc6OC)C(=O)O

Canonical_SMILES COc1ccncc1n1cc(c2c1c1cc3c(cc1CC2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(=O)O

InChI 1/C33H34N2O3/c1-32(2)13-14-33(3,4)27-17-24-22(16-26(27)32)10-11-23-25(20-6-8-21(9-7-20)31(36)37)19-35(30(23)24)28-18-34-15-12-29(28)38-5/h6-9,12,15-19H,10-11,13-14H2,1-5H3,(H,36,37)/f/h36H

InChI_3D 1S/C33H34N2O3/c1-32(2)13-14-33(3,4)27-17-24-22(16-26(27)32)10-11-23-25(20-6-8-21(9-7-20)31(36)37)19-35(30(23)24)28-18-34-15-12-29(28)38-5/h6-9,12,15-19H,10-11,13-14H2,1-5H3,(H,36,37)

AuxInfo 1/1/N:31,32,29,30,33,1,2,3,4,23,24,5,26,25,8,7,6,9,10,11,14,16,18,12,13,17,15,19,20,21,22,28,27,34,35,36,37,38/E:(1,2)(3,4)(6,7)(8,9)(36,37)/F:31,32,29,30,33,1,2,3,4,23,24,5,26,25,8,7,6,9,10,11,14,16,18,12,13,17,15,19,20,21,22,28,27,34,35,37,36,38/E:(1,2)(3,4)(6,7)(8,9)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;;;s1d2;d6;d10s11;s3d4;s6;d7s12;s7d15;s13;s9;s5d19;s12d18;s14;s16;s18s23;;s25;s15s25;s17s26;s27;s27;s28;s28;;s8d9;s10s19s21;d22;s22;s20s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s37;/rC:8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.1847,4.8917,0;2.6126,1.5041,0;2.6045,-.5048,0;2.2139,4.6313,0;2.6634,2.9555,0;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;3.6343,3.216,0;3.89,4.1828,0;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;5.5632,3.7349,0;1.9483,3.6619,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;4.8559,4.4418,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.3147,5.3745,0;2.6143,2.0041,0;2.6034,-1.0048,0;1.8613,4.9858,0;2.5355,2.4722,0;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;5.2097,3.3813,0;5.9166,4.0886,0;5.9168,3.3815,0;11.5143,-.6302,0;

Duplicates CHEMBL106497

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106497.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106497.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106497.sdf

Formula	C₃₃H₃₄N₂O₃
MW	506.64
InChIKey	VPLVQXOHBWMNJJ-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.78
logP	7.3607
PSA	64.35
MR	152.131
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.86154
PM7_Total_Energy_ev	-5770.51998
PM7_Electronic_Energy_ev	-59131.46122
PM7_Dipole_Debye	5.62456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	493.48
PM7_COSMO_Volue_cubic_ang	631.51
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	2.870626039152588
OPENEYE_Name	4-[1-(4-methoxy-3-pyridyl)-7,7,10,10-tetramethyl-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)c6cnccc6OC)C(=O)O
Canonical_SMILES	COc1ccncc1n1cc(c2c1c1cc3c(cc1CC2)C(C)(C)CCC3(C)C)c1ccc(cc1)C(=O)O
InChI	1/C33H34N2O3/c1-32(2)13-14-33(3,4)27-17-24-22(16-26(27)32)10-11-23-25(20-6-8-21(9-7-20)31(36)37)19-35(30(23)24)28-18-34-15-12-29(28)38-5/h6-9,12,15-19H,10-11,13-14H2,1-5H3,(H,36,37)/f/h36H
InChI_3D	1S/C33H34N2O3/c1-32(2)13-14-33(3,4)27-17-24-22(16-26(27)32)10-11-23-25(20-6-8-21(9-7-20)31(36)37)19-35(30(23)24)28-18-34-15-12-29(28)38-5/h6-9,12,15-19H,10-11,13-14H2,1-5H3,(H,36,37)
AuxInfo	1/1/N:31,32,29,30,33,1,2,3,4,23,24,5,26,25,8,7,6,9,10,11,14,16,18,12,13,17,15,19,20,21,22,28,27,34,35,36,37,38/E:(1,2)(3,4)(6,7)(8,9)(36,37)/F:31,32,29,30,33,1,2,3,4,23,24,5,26,25,8,7,6,9,10,11,14,16,18,12,13,17,15,19,20,21,22,28,27,34,35,37,36,38/E:(1,2)(3,4)(6,7)(8,9)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;;;s1d2;d6;d10s11;s3d4;s6;d7s12;s7d15;s13;s9;s5d19;s12d18;s14;s16;s18s23;;s25;s15s25;s17s26;s27;s27;s28;s28;;s8d9;s10s19s21;d22;s22;s20s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s37;/rC:8.4728,1.1274,0;7.6053,-.3752,0;9.3433,.6248,0;8.4758,-.8778,0;3.1847,4.8917,0;2.6126,1.5041,0;2.6045,-.5048,0;2.2139,4.6313,0;2.6634,2.9555,0;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;3.6343,3.216,0;3.89,4.1828,0;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;5.5632,3.7349,0;1.9483,3.6619,0;4.3426,2.5101,0;10.2153,-1.8803,0;11.0813,-.3802,0;4.8559,4.4418,0;8.472,1.6274,0;7.1719,-.6246,0;9.7756,.8761,0;8.4744,-1.3777,0;3.3147,5.3745,0;2.6143,2.0041,0;2.6034,-1.0048,0;1.8613,4.9858,0;2.5355,2.4722,0;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;5.2097,3.3813,0;5.9166,4.0886,0;5.9168,3.3815,0;11.5143,-.6302,0;
Duplicates	CHEMBL106497
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106497.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106497.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106497.sdf