CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110454 (11301)

Formula C₂₉H₂₈N₂O₃

MW 452.55

InChIKey QKEJOYUJIFWGBW-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 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 0

XLogP3 0

XLogP 4.95

logP 6.1942

PSA 64.35

MR 134.697

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.20776

PM7_Total_Energy_ev -5197.72073

PM7_Electronic_Energy_ev -47472.62713

PM7_Dipole_Debye 5.13916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 470.33

PM7_COSMO_Volue_cubic_ang 555.34

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 2.6520769452634276

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

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

Canonical_SMILES COc1cc2c(cc1C(C)C)CCc1c2n(Cc2cccnc2)cc1c1ccc(cc1)C(=O)O

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

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

AuxInfo 1/1/N:25,26,27,1,6,2,3,4,5,23,24,9,8,7,10,28,11,29,18,12,15,16,17,19,13,14,20,21,22,30,31,32,33,34/E:(1,2)(6,7)(8,9)(32,33)/F:25,26,27,1,6,2,3,4,5,23,24,9,8,7,10,28,11,29,18,12,15,16,17,19,13,14,20,21,22,30,31,33,32,34/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;;;;s18;s19s25s26;d9s10;s11s21s28;d22;s22;s20s27;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:-.1687,4.5271,0;5.8709,2.2092,0;5.5046,.5134,0;6.8534,1.997,0;6.4871,.3011,0;.5013,3.7848,0;.8679,1.5134,0;.8679,-.4978,0;.1436,5.4826,0;1.7928,4.9436,0;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;-1.3665,.3641,0;-.3641,-1.3665,0;-1.521,2.8762,0;2.1472,3.2429,0;-.8653,-.5012,0;1.1259,5.6957,0;2.814,2.4976,0;8.4498,-.1214,0;8.8156,1.5716,0;-1.5181,1.8762,0;-.6578,4.4233,0;5.7173,2.6851,0;5.1682,.1434,0;7.1881,2.3684,0;6.6386,-.1754,0;.346,3.3095,0;.8679,2.0134,0;.8677,-.9978,0;-.1914,5.8538,0;2.2823,5.0453,0;4.0684,3.0321,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1135,-1.7992,0;-2.021,2.8748,0;-1.021,2.8777,0;-1.5224,3.3762,0;2.5199,3.5763,0;1.7746,2.9095,0;-1.298,-.7518,0;9.3043,1.466,0;

Duplicates CHEMBL110454

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110454.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110454.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110454.sdf

Formula	C₂₉H₂₈N₂O₃
MW	452.55
InChIKey	QKEJOYUJIFWGBW-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	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	0
XLogP3	0
XLogP	4.95
logP	6.1942
PSA	64.35
MR	134.697
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.20776
PM7_Total_Energy_ev	-5197.72073
PM7_Electronic_Energy_ev	-47472.62713
PM7_Dipole_Debye	5.13916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	470.33
PM7_COSMO_Volue_cubic_ang	555.34
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	2.6520769452634276
OPENEYE_Name	4-[7-isopropyl-8-methoxy-1-(3-pyridylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
SMILES	c1cc(cnc1)Cn2cc(c3c2-c4cc(c(cc4CC3)C(C)C)OC)c5ccc(cc5)C(=O)O
Canonical_SMILES	COc1cc2c(cc1C(C)C)CCc1c2n(Cc2cccnc2)cc1c1ccc(cc1)C(=O)O
InChI	1/C29H28N2O3/c1-18(2)24-13-22-10-11-23-26(20-6-8-21(9-7-20)29(32)33)17-31(16-19-5-4-12-30-15-19)28(23)25(22)14-27(24)34-3/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H28N2O3/c1-18(2)24-13-22-10-11-23-26(20-6-8-21(9-7-20)29(32)33)17-31(16-19-5-4-12-30-15-19)28(23)25(22)14-27(24)34-3/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:25,26,27,1,6,2,3,4,5,23,24,9,8,7,10,28,11,29,18,12,15,16,17,19,13,14,20,21,22,30,31,32,33,34/E:(1,2)(6,7)(8,9)(32,33)/F:25,26,27,1,6,2,3,4,5,23,24,9,8,7,10,28,11,29,18,12,15,16,17,19,13,14,20,21,22,30,31,33,32,34/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;;;;s18;s19s25s26;d9s10;s11s21s28;d22;s22;s20s27;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:-.1687,4.5271,0;5.8709,2.2092,0;5.5046,.5134,0;6.8534,1.997,0;6.4871,.3011,0;.5013,3.7848,0;.8679,1.5134,0;.8679,-.4978,0;.1436,5.4826,0;1.7928,4.9436,0;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;-1.3665,.3641,0;-.3641,-1.3665,0;-1.521,2.8762,0;2.1472,3.2429,0;-.8653,-.5012,0;1.1259,5.6957,0;2.814,2.4976,0;8.4498,-.1214,0;8.8156,1.5716,0;-1.5181,1.8762,0;-.6578,4.4233,0;5.7173,2.6851,0;5.1682,.1434,0;7.1881,2.3684,0;6.6386,-.1754,0;.346,3.3095,0;.8679,2.0134,0;.8677,-.9978,0;-.1914,5.8538,0;2.2823,5.0453,0;4.0684,3.0321,0;2.925,-.8821,0;2.2825,-.882,0;3.9671,.0895,0;3.6457,-.4677,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;-.7967,-1.6172,0;.0686,-1.1159,0;-.1135,-1.7992,0;-2.021,2.8748,0;-1.021,2.8777,0;-1.5224,3.3762,0;2.5199,3.5763,0;1.7746,2.9095,0;-1.298,-.7518,0;9.3043,1.466,0;
Duplicates	CHEMBL110454
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110454.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110454.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110454.sdf