CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108929 (9556)

Formula C₂₉H₂₈N₂O₃

MW 452.55

InChIKey IFWAOVIGNXOBAK-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.1

logP 6.1578

PSA 64.35

MR 134.697

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.7418

PM7_Total_Energy_ev -5197.99963

PM7_Electronic_Energy_ev -47637.61734

PM7_Dipole_Debye 5.71818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 470.09

PM7_COSMO_Volue_cubic_ang 557.14

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -4.545

PM7_Electronigativity_ev 4.545

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 2.6890165321530852

OPENEYE_Name 4-[8-isopropoxy-7-methyl-1-(3-pyridylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid

SMILES c1cc(cnc1)Cn2cc(c3c2-c4cc(c(cc4CC3)C)OC(C)C)c5ccc(cc5)C(=O)O

Canonical_SMILES CC(Oc1cc2c(cc1C)CCc1c2n(Cc2cccnc2)cc1c1ccc(cc1)C(=O)O)C

InChI 1/C29H28N2O3/c1-18(2)34-27-14-25-23(13-19(27)3)10-11-24-26(21-6-8-22(9-7-21)29(32)33)17-31(28(24)25)16-20-5-4-12-30-15-20/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H28N2O3/c1-18(2)34-27-14-25-23(13-19(27)3)10-11-24-26(21-6-8-22(9-7-21)29(32)33)17-31(28(24)25)16-20-5-4-12-30-15-20/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,32,33)

AuxInfo 1/1/N:26,27,25,1,6,2,3,4,5,23,24,9,8,7,10,28,11,29,19,18,12,15,16,17,13,14,20,21,22,30,31,32,33,34/E:(1,2)(6,7)(8,9)(32,33)/F:26,27,25,1,6,2,3,4,5,23,24,9,8,7,10,28,11,29,19,18,12,15,16,17,13,14,20,21,22,30,31,33,32,34/E:(1,2)(6,7)(8,9)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;d8s13;s14;s6d10;s8;s7d19;s13d17;s15;s16;s17s23;s19;;;s18;s26s27;d9s10;s11s21s28;d22;s22;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s33;/rC:1.1276,5.6869,0;5.8709,2.2092,0;5.5046,.5134,0;6.8534,1.997,0;6.4871,.3011,0;1.7912,4.9387,0;.8679,1.5134,0;.8679,-.4978,0;.1434,5.4824,0;.4963,3.7837,0;3.817,2.5999,0;5.2015,1.4663,0;1.7358,1.0056,0;4.224,1.6775,0;7.1665,1.0419,0;1.7371,0,0;3.4726,1.0054,0;1.4805,3.9881,0;;0,1.0056,0;2.6012,1.5124,0;8.144,.8307,0;2.6038,-.4989,0;3.4748,.0022,0;-.8653,-.5012,0;-1.8704,2.5002,0;-.8733,3.5031,0;2.1472,3.2429,0;-.8704,2.5031,0;-.1772,4.5298,0;2.814,2.4976,0;8.4498,-.1214,0;8.8156,1.5716,0;-.8675,1.5031,0;1.285,6.1615,0;5.7173,2.6851,0;5.1682,.1434,0;7.1881,2.3684,0;6.6386,-.1754,0;2.2807,5.0404,0;.8679,2.0134,0;.8677,-.9978,0;-.1883,5.8565,0;.341,3.3084,0;4.0684,3.0321,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.8718,3.0002,0;-2.3704,2.4987,0;-1.8689,2.0002,0;-1.3733,3.5016,0;-.3733,3.5045,0;-.8747,4.0031,0;2.5199,3.5763,0;1.7746,2.9095,0;-.3704,2.5045,0;9.3043,1.466,0;

Duplicates CHEMBL108929

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108929.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108929.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108929.sdf

Formula	C₂₉H₂₈N₂O₃
MW	452.55
InChIKey	IFWAOVIGNXOBAK-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.1
logP	6.1578
PSA	64.35
MR	134.697
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.7418
PM7_Total_Energy_ev	-5197.99963
PM7_Electronic_Energy_ev	-47637.61734
PM7_Dipole_Debye	5.71818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	470.09
PM7_COSMO_Volue_cubic_ang	557.14
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-4.545
PM7_Electronigativity_ev	4.545
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	2.6890165321530852
OPENEYE_Name	4-[8-isopropoxy-7-methyl-1-(3-pyridylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
SMILES	c1cc(cnc1)Cn2cc(c3c2-c4cc(c(cc4CC3)C)OC(C)C)c5ccc(cc5)C(=O)O
Canonical_SMILES	CC(Oc1cc2c(cc1C)CCc1c2n(Cc2cccnc2)cc1c1ccc(cc1)C(=O)O)C
InChI	1/C29H28N2O3/c1-18(2)34-27-14-25-23(13-19(27)3)10-11-24-26(21-6-8-22(9-7-21)29(32)33)17-31(28(24)25)16-20-5-4-12-30-15-20/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H28N2O3/c1-18(2)34-27-14-25-23(13-19(27)3)10-11-24-26(21-6-8-22(9-7-21)29(32)33)17-31(28(24)25)16-20-5-4-12-30-15-20/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:26,27,25,1,6,2,3,4,5,23,24,9,8,7,10,28,11,29,19,18,12,15,16,17,13,14,20,21,22,30,31,32,33,34/E:(1,2)(6,7)(8,9)(32,33)/F:26,27,25,1,6,2,3,4,5,23,24,9,8,7,10,28,11,29,19,18,12,15,16,17,13,14,20,21,22,30,31,33,32,34/E:(1,2)(6,7)(8,9)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;d8s13;s14;s6d10;s8;s7d19;s13d17;s15;s16;s17s23;s19;;;s18;s26s27;d9s10;s11s21s28;d22;s22;s20s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s33;/rC:1.1276,5.6869,0;5.8709,2.2092,0;5.5046,.5134,0;6.8534,1.997,0;6.4871,.3011,0;1.7912,4.9387,0;.8679,1.5134,0;.8679,-.4978,0;.1434,5.4824,0;.4963,3.7837,0;3.817,2.5999,0;5.2015,1.4663,0;1.7358,1.0056,0;4.224,1.6775,0;7.1665,1.0419,0;1.7371,0,0;3.4726,1.0054,0;1.4805,3.9881,0;;0,1.0056,0;2.6012,1.5124,0;8.144,.8307,0;2.6038,-.4989,0;3.4748,.0022,0;-.8653,-.5012,0;-1.8704,2.5002,0;-.8733,3.5031,0;2.1472,3.2429,0;-.8704,2.5031,0;-.1772,4.5298,0;2.814,2.4976,0;8.4498,-.1214,0;8.8156,1.5716,0;-.8675,1.5031,0;1.285,6.1615,0;5.7173,2.6851,0;5.1682,.1434,0;7.1881,2.3684,0;6.6386,-.1754,0;2.2807,5.0404,0;.8679,2.0134,0;.8677,-.9978,0;-.1883,5.8565,0;.341,3.3084,0;4.0684,3.0321,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.8718,3.0002,0;-2.3704,2.4987,0;-1.8689,2.0002,0;-1.3733,3.5016,0;-.3733,3.5045,0;-.8747,4.0031,0;2.5199,3.5763,0;1.7746,2.9095,0;-.3704,2.5045,0;9.3043,1.466,0;
Duplicates	CHEMBL108929
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108929.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108929.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108929.sdf