CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188025 (2529966)

Formula C₂₃H₂₈N₄O₅

MW 440.5

InChIKey ZEPVWUQMPAGVEX-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.2351

PSA 107.47

MR 118.208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.71981

PM7_Total_Energy_ev -5423.5658

PM7_Electronic_Energy_ev -45274.16186

PM7_Dipole_Debye 8.26191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.109

PM7_LUMO_Energy_ev -1.363

PM7_COSMO_Area_square_ang 470.49

PM7_COSMO_Volue_cubic_ang 520.79

PM7_Electron_Affinity_ev 1.363

PM7_Ionization_Energy_ev 9.109

PM7_Energy_Gap_ev 7.746

PM7_Global_Hardness_ev 3.873

PM7_Global_Softness_ev 0.2581977794990963

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -0.96825

PM7_Electrophilicity_ev 3.539335915311128

OPENEYE_Name methyl 5-imidazol-1-yl-7-[[4-(2-methoxyethoxy)cyclohexyl]carbamoyl]-1~{H}-indole-3-carboxylate

SMILES c1c2c(c[nH]c2c(cc1n3ccnc3)C(=O)NC4CCC(CC4)OCCOC)C(=O)OC

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2C(=O)OC)n1ccnc1

InChI 1/C23H28N4O5/c1-30-9-10-32-17-5-3-15(4-6-17)26-22(28)19-12-16(27-8-7-24-14-27)11-18-20(23(29)31-2)13-25-21(18)19/h7-8,11-15,17,25H,3-6,9-10H2,1-2H3,(H,26,28)/f/h26H

InChI_3D 1S/C23H28N4O5/c1-30-9-10-32-17-5-3-15(4-6-17)26-22(28)19-12-16(27-8-7-24-14-27)11-18-20(23(29)31-2)13-25-21(18)19/h7-8,11-15,17,25H,3-6,9-10H2,1-2H3,(H,26,28)/t15-,17-

AuxInfo 1/1/N:21,20,14,15,16,17,3,4,23,22,1,2,5,6,18,11,19,7,8,9,10,12,13,24,25,27,26,28,29,32,30,31/E:(3,4)(5,6)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5s7;s7d8;s1d2;s8;s9;;;s14;s15;s14s15;s16s17;;;;s22;s3d6;s5s10;s4s6s11;s12s18;d12;d13;s13s20;s19s22;s21s23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s27;/rC:.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;-1.7804,-.0975,0;3.2858,.5023,0;-.9707,-1.5002,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;;.868,2.5138,0;3.0028,-1.2636,0;.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;4.2899,-2.4226,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;.002,3.0138,0;1.734,3.0138,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-1.2837,8.0551,0;-1.2749,11.0551,0;.8677,-.9978,0;-.4337,1.2545,0;-2.9488,-.7858,0;-1.8845,.3916,0;3.7858,.5023,0;-.5996,-1.8352,0;.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;4.7654,-2.2681,0;3.8143,-2.5771,0;4.4444,-2.8981,0;-1.7719,12.0565,0;-.7719,12.0536,0;-1.2704,12.5551,0;-.7807,9.0536,0;-1.7807,9.0566,0;-1.7778,10.0566,0;-.7778,10.0536,0;2.8483,1.7924,0;-.431,2.7638,0;

Duplicates CHEMBL5188025

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188025.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188025.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188025.sdf

Formula	C₂₃H₂₈N₄O₅
MW	440.5
InChIKey	ZEPVWUQMPAGVEX-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.2351
PSA	107.47
MR	118.208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.71981
PM7_Total_Energy_ev	-5423.5658
PM7_Electronic_Energy_ev	-45274.16186
PM7_Dipole_Debye	8.26191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.109
PM7_LUMO_Energy_ev	-1.363
PM7_COSMO_Area_square_ang	470.49
PM7_COSMO_Volue_cubic_ang	520.79
PM7_Electron_Affinity_ev	1.363
PM7_Ionization_Energy_ev	9.109
PM7_Energy_Gap_ev	7.746
PM7_Global_Hardness_ev	3.873
PM7_Global_Softness_ev	0.2581977794990963
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-0.96825
PM7_Electrophilicity_ev	3.539335915311128
OPENEYE_Name	methyl 5-imidazol-1-yl-7-[[4-(2-methoxyethoxy)cyclohexyl]carbamoyl]-1~{H}-indole-3-carboxylate
SMILES	c1c2c(c[nH]c2c(cc1n3ccnc3)C(=O)NC4CCC(CC4)OCCOC)C(=O)OC
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2C(=O)OC)n1ccnc1
InChI	1/C23H28N4O5/c1-30-9-10-32-17-5-3-15(4-6-17)26-22(28)19-12-16(27-8-7-24-14-27)11-18-20(23(29)31-2)13-25-21(18)19/h7-8,11-15,17,25H,3-6,9-10H2,1-2H3,(H,26,28)/f/h26H
InChI_3D	1S/C23H28N4O5/c1-30-9-10-32-17-5-3-15(4-6-17)26-22(28)19-12-16(27-8-7-24-14-27)11-18-20(23(29)31-2)13-25-21(18)19/h7-8,11-15,17,25H,3-6,9-10H2,1-2H3,(H,26,28)/t15-,17-
AuxInfo	1/1/N:21,20,14,15,16,17,3,4,23,22,1,2,5,6,18,11,19,7,8,9,10,12,13,24,25,27,26,28,29,32,30,31/E:(3,4)(5,6)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;;;d1;s2;d5s7;s7d8;s1d2;s8;s9;;;s14;s15;s14s15;s16s17;;;;s22;s3d6;s5s10;s4s6s11;s12s18;d12;d13;s13s20;s19s22;s21s23;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s27;/rC:.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;-1.7804,-.0975,0;3.2858,.5023,0;-.9707,-1.5002,0;1.736,-.0012,0;.868,1.5138,0;2.6938,-.3125,0;1.736,1.0058,0;;.868,2.5138,0;3.0028,-1.2636,0;.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;4.2899,-2.4226,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;.002,3.0138,0;1.734,3.0138,0;2.3336,-2.0067,0;3.9809,-1.4715,0;-1.2837,8.0551,0;-1.2749,11.0551,0;.8677,-.9978,0;-.4337,1.2545,0;-2.9488,-.7858,0;-1.8845,.3916,0;3.7858,.5023,0;-.5996,-1.8352,0;.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;4.7654,-2.2681,0;3.8143,-2.5771,0;4.4444,-2.8981,0;-1.7719,12.0565,0;-.7719,12.0536,0;-1.2704,12.5551,0;-.7807,9.0536,0;-1.7807,9.0566,0;-1.7778,10.0566,0;-.7778,10.0536,0;2.8483,1.7924,0;-.431,2.7638,0;
Duplicates	CHEMBL5188025
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188025.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188025.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188025.sdf