CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198749 (2541678)

Formula C₂₄H₂₈N₂O₃

MW 392.5

InChIKey XOQULAARMNGEPQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.9298

PSA 63.35

MR 115.243

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.38231

PM7_Total_Energy_ev -4583.82819

PM7_Electronic_Energy_ev -37840.77804

PM7_Dipole_Debye 2.62367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 438.81

PM7_COSMO_Volue_cubic_ang 488.21

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.645

PM7_Electronigativity_ev 4.645

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.7132828219315894

OPENEYE_Name ~{N}-[4-(2-methoxyethoxy)cyclohexyl]-5-phenyl-1~{H}-indole-7-carboxamide

SMILES c1ccc(cc1)c2cc3cc[nH]c3c(c2)C(=O)NC4CCC(CC4)OCCOC

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2)c1ccccc1

InChI 1/C24H28N2O3/c1-28-13-14-29-21-9-7-20(8-10-21)26-24(27)22-16-19(17-5-3-2-4-6-17)15-18-11-12-25-23(18)22/h2-6,11-12,15-16,20-21,25H,7-10,13-14H2,1H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H28N2O3/c1-28-13-14-29-21-9-7-20(8-10-21)26-24(27)22-16-19(17-5-3-2-4-6-17)15-18-11-12-25-23(18)22/h2-6,11-12,15-16,20-21,25H,7-10,13-14H2,1H3,(H,26,27)/t20-,21-

AuxInfo 1/1/N:22,1,2,3,4,5,16,17,18,19,6,9,24,23,7,8,11,10,12,20,21,13,14,15,25,26,27,29,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s6d7;d4s5;s7d8s11;s8;s10d13;s13;;;s16;s17;s16s17;s18s19;;;s23;s9s14;s15s20;d15;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.0051,0;-.8698,-1.5064,0;2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;-.8653,-.5013,0;;.868,1.5138,0;1.736,1.0058,0;.868,2.5138,0;.3476,5.7022,0;-.9825,4.5882,0;-.2977,6.4728,0;-1.6279,5.3589,0;.002,4.7638,0;-1.2888,6.3051,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;2.6938,1.3169,0;.002,3.0138,0;1.734,3.0138,0;-1.2837,8.0551,0;-1.2749,11.0551,0;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;2.8483,-.788,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;.7799,5.4509,0;.6698,6.0846,0;-1.4155,4.3382,0;-.8111,4.1186,0;.136,6.7216,0;-.4664,6.9435,0;-2.0617,5.6076,0;-1.9489,4.9756,0;.4942,4.676,0;-1.7813,6.3914,0;-.7719,12.0536,0;-1.7719,12.0566,0;-1.2704,12.5551,0;-1.7807,9.0566,0;-.7807,9.0536,0;-.7778,10.0536,0;-1.7778,10.0566,0;2.8483,1.7924,0;-.431,2.7638,0;

Duplicates CHEMBL5198749

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198749.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198749.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198749.sdf

Formula	C₂₄H₂₈N₂O₃
MW	392.5
InChIKey	XOQULAARMNGEPQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.9298
PSA	63.35
MR	115.243
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.38231
PM7_Total_Energy_ev	-4583.82819
PM7_Electronic_Energy_ev	-37840.77804
PM7_Dipole_Debye	2.62367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	438.81
PM7_COSMO_Volue_cubic_ang	488.21
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.645
PM7_Electronigativity_ev	4.645
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.7132828219315894
OPENEYE_Name	~{N}-[4-(2-methoxyethoxy)cyclohexyl]-5-phenyl-1~{H}-indole-7-carboxamide
SMILES	c1ccc(cc1)c2cc3cc[nH]c3c(c2)C(=O)NC4CCC(CC4)OCCOC
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2)c1ccccc1
InChI	1/C24H28N2O3/c1-28-13-14-29-21-9-7-20(8-10-21)26-24(27)22-16-19(17-5-3-2-4-6-17)15-18-11-12-25-23(18)22/h2-6,11-12,15-16,20-21,25H,7-10,13-14H2,1H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H28N2O3/c1-28-13-14-29-21-9-7-20(8-10-21)26-24(27)22-16-19(17-5-3-2-4-6-17)15-18-11-12-25-23(18)22/h2-6,11-12,15-16,20-21,25H,7-10,13-14H2,1H3,(H,26,27)/t20-,21-
AuxInfo	1/1/N:22,1,2,3,4,5,16,17,18,19,6,9,24,23,7,8,11,10,12,20,21,13,14,15,25,26,27,29,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s6d7;d4s5;s7d8s11;s8;s10d13;s13;;;s16;s17;s16s17;s18s19;;;s23;s9s14;s15s20;d15;s21s23;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;s26;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.0051,0;-.8698,-1.5064,0;2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;-.8653,-.5013,0;;.868,1.5138,0;1.736,1.0058,0;.868,2.5138,0;.3476,5.7022,0;-.9825,4.5882,0;-.2977,6.4728,0;-1.6279,5.3589,0;.002,4.7638,0;-1.2888,6.3051,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;2.6938,1.3169,0;.002,3.0138,0;1.734,3.0138,0;-1.2837,8.0551,0;-1.2749,11.0551,0;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;2.8483,-.788,0;.8677,-.9978,0;-.4337,1.2545,0;3.7858,.5023,0;.7799,5.4509,0;.6698,6.0846,0;-1.4155,4.3382,0;-.8111,4.1186,0;.136,6.7216,0;-.4664,6.9435,0;-2.0617,5.6076,0;-1.9489,4.9756,0;.4942,4.676,0;-1.7813,6.3914,0;-.7719,12.0536,0;-1.7719,12.0566,0;-1.2704,12.5551,0;-1.7807,9.0566,0;-.7807,9.0536,0;-.7778,10.0536,0;-1.7778,10.0566,0;2.8483,1.7924,0;-.431,2.7638,0;
Duplicates	CHEMBL5198749
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198749.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198749.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198749.sdf