CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186368 (2528225)

Formula C₂₁H₂₆N₄O₃

MW 382.46

InChIKey ZVTGECUAYINVQK-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.4485

PSA 81.17

MR 106.929

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.1687

PM7_Total_Energy_ev -4560.09129

PM7_Electronic_Energy_ev -36692.06937

PM7_Dipole_Debye 6.53068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 419.31

PM7_COSMO_Volue_cubic_ang 463.32

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -5.027

PM7_Electronigativity_ev 5.027

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.2708683665544913

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

SMILES c1c[nH]c2c1cc(cc2C(=O)NC3CCC(CC3)OCCOC)n4ccnc4

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2)n1cncc1

InChI 1/C21H26N4O3/c1-27-10-11-28-18-4-2-16(3-5-18)24-21(26)19-13-17(25-9-8-22-14-25)12-15-6-7-23-20(15)19/h6-9,12-14,16,18,23H,2-5,10-11H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H26N4O3/c1-27-10-11-28-18-4-2-16(3-5-18)24-21(26)19-13-17(25-9-8-22-14-25)12-15-6-7-23-20(15)19/h6-9,12-14,16,18,23H,2-5,10-11H2,1H3,(H,24,26)/t16-,18-

AuxInfo 1/1/N:19,13,14,15,16,1,5,4,6,21,20,2,3,7,8,17,11,18,9,10,12,22,23,25,24,26,28,27/E:(2,3)(4,5)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4;;s1d2;s3;s8d9;s2d3;s9;;;s13;s14;s13s14;s15s16;;;s20;s4d7;s5s10;s6s7s11;s12s17;d12;s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s25;/rC:2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;3.2858,.5023,0;-1.7804,-.0975,0;-.9707,-1.5002,0;1.736,-.0012,0;.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;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;.002,3.0138,0;1.734,3.0138,0;-1.2837,8.0551,0;-1.2749,11.0551,0;2.8483,-.788,0;.8677,-.9978,0;-.4337,1.2545,0;-2.9488,-.7858,0;3.7858,.5023,0;-1.8845,.3916,0;-.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;-.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 CHEMBL5186368

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186368.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186368.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186368.sdf

Formula	C₂₁H₂₆N₄O₃
MW	382.46
InChIKey	ZVTGECUAYINVQK-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.4485
PSA	81.17
MR	106.929
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.1687
PM7_Total_Energy_ev	-4560.09129
PM7_Electronic_Energy_ev	-36692.06937
PM7_Dipole_Debye	6.53068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	419.31
PM7_COSMO_Volue_cubic_ang	463.32
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-5.027
PM7_Electronigativity_ev	5.027
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.2708683665544913
OPENEYE_Name	5-imidazol-1-yl-~{N}-[4-(2-methoxyethoxy)cyclohexyl]-1~{H}-indole-7-carboxamide
SMILES	c1c[nH]c2c1cc(cc2C(=O)NC3CCC(CC3)OCCOC)n4ccnc4
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2)n1cncc1
InChI	1/C21H26N4O3/c1-27-10-11-28-18-4-2-16(3-5-18)24-21(26)19-13-17(25-9-8-22-14-25)12-15-6-7-23-20(15)19/h6-9,12-14,16,18,23H,2-5,10-11H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H26N4O3/c1-27-10-11-28-18-4-2-16(3-5-18)24-21(26)19-13-17(25-9-8-22-14-25)12-15-6-7-23-20(15)19/h6-9,12-14,16,18,23H,2-5,10-11H2,1H3,(H,24,26)/t16-,18-
AuxInfo	1/1/N:19,13,14,15,16,1,5,4,6,21,20,2,3,7,8,17,11,18,9,10,12,22,23,25,24,26,28,27/E:(2,3)(4,5)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d4;;s1d2;s3;s8d9;s2d3;s9;;;s13;s14;s13s14;s15s16;;;s20;s4d7;s5s10;s6s7s11;s12s17;d12;s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s23;s25;/rC:2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;-2.4516,-.8388,0;3.2858,.5023,0;-1.7804,-.0975,0;-.9707,-1.5002,0;1.736,-.0012,0;.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;-1.951,-1.7061,0;2.6938,1.3169,0;-.8653,-.5013,0;.002,3.0138,0;1.734,3.0138,0;-1.2837,8.0551,0;-1.2749,11.0551,0;2.8483,-.788,0;.8677,-.9978,0;-.4337,1.2545,0;-2.9488,-.7858,0;3.7858,.5023,0;-1.8845,.3916,0;-.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;-.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	CHEMBL5186368
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186368.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186368.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186368.sdf