CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185779 (2527578)

Formula C₂₂H₂₈N₄O₃

MW 396.49

InChIKey LJOOHRDOZNVFFG-LNNLXFCONA-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 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 2.92

logP 3.7569

PSA 81.17

MR 111.895

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.07682

PM7_Total_Energy_ev -4710.21309

PM7_Electronic_Energy_ev -38795.52695

PM7_Dipole_Debye 5.95647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 438.71

PM7_COSMO_Volue_cubic_ang 482.99

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.1808949502878074

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

SMILES c1c[nH]c2c1cc(cc2C(=O)NC3CCC(CC3)OCCOC)n4cc(nc4)C

Canonical_SMILES COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2)n1cnc(c1)C

InChI 1/C22H28N4O3/c1-15-13-26(14-24-15)18-11-16-7-8-23-21(16)20(12-18)22(27)25-17-3-5-19(6-4-17)29-10-9-28-2/h7-8,11-14,17,19,23H,3-6,9-10H2,1-2H3,(H,25,27)/f/h25H

InChI_3D 1S/C22H28N4O3/c1-15-13-26(14-24-15)18-11-16-7-8-23-21(16)20(12-18)22(27)25-17-3-5-19(6-4-17)29-10-9-28-2/h7-8,11-14,17,19,23H,3-6,9-10H2,1-2H3,(H,25,27)/t17-,19-

AuxInfo 1/1/N:19,20,13,14,15,16,1,4,22,21,2,3,5,6,11,7,17,10,18,8,9,12,24,23,26,25,27,29,28/E:(3,4)(5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1d2;s3;s7d8;s2d3;d5;s8;;;s13;s14;s13s14;s15s16;s11;;;s21;d6s11;s4s9;s5s6s10;s12s17;d12;s18s21;s20s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;/rC:2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;-.9703,-1.496,0;-1.7843,-.0958,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;;-1.9473,-1.7094,0;.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;-2.3501,-2.6247,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;-2.4506,-.8436,0;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;3.7858,.5023,0;-.5979,-1.8296,0;-1.8903,.3928,0;.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;-2.8077,-2.4233,0;-1.8925,-2.8261,0;-2.5515,-3.0823,0;-.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 CHEMBL5185779

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185779.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185779.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185779.sdf

Formula	C₂₂H₂₈N₄O₃
MW	396.49
InChIKey	LJOOHRDOZNVFFG-LNNLXFCONA-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	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	2.92
logP	3.7569
PSA	81.17
MR	111.895
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.07682
PM7_Total_Energy_ev	-4710.21309
PM7_Electronic_Energy_ev	-38795.52695
PM7_Dipole_Debye	5.95647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	438.71
PM7_COSMO_Volue_cubic_ang	482.99
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.1808949502878074
OPENEYE_Name	~{N}-[4-(2-methoxyethoxy)cyclohexyl]-5-(4-methylimidazol-1-yl)-1~{H}-indole-7-carboxamide
SMILES	c1c[nH]c2c1cc(cc2C(=O)NC3CCC(CC3)OCCOC)n4cc(nc4)C
Canonical_SMILES	COCCO[C@@H]1CC[C@H](CC1)NC(=O)c1cc(cc2c1[nH]cc2)n1cnc(c1)C
InChI	1/C22H28N4O3/c1-15-13-26(14-24-15)18-11-16-7-8-23-21(16)20(12-18)22(27)25-17-3-5-19(6-4-17)29-10-9-28-2/h7-8,11-14,17,19,23H,3-6,9-10H2,1-2H3,(H,25,27)/f/h25H
InChI_3D	1S/C22H28N4O3/c1-15-13-26(14-24-15)18-11-16-7-8-23-21(16)20(12-18)22(27)25-17-3-5-19(6-4-17)29-10-9-28-2/h7-8,11-14,17,19,23H,3-6,9-10H2,1-2H3,(H,25,27)/t17-,19-
AuxInfo	1/1/N:19,20,13,14,15,16,1,4,22,21,2,3,5,6,11,7,17,10,18,8,9,12,24,23,26,25,27,29,28/E:(3,4)(5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1d2;s3;s7d8;s2d3;d5;s8;;;s13;s14;s13s14;s15s16;s11;;;s21;d6s11;s4s9;s5s6s10;s12s17;d12;s18s21;s20s22;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s26;/rC:2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;3.2858,.5023,0;-.9703,-1.496,0;-1.7843,-.0958,0;1.736,-.0012,0;.868,1.5138,0;1.736,1.0058,0;;-1.9473,-1.7094,0;.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;-2.3501,-2.6247,0;-1.2719,12.0551,0;-1.2807,9.0551,0;-1.2778,10.0551,0;-2.4506,-.8436,0;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;3.7858,.5023,0;-.5979,-1.8296,0;-1.8903,.3928,0;.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;-2.8077,-2.4233,0;-1.8925,-2.8261,0;-2.5515,-3.0823,0;-.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	CHEMBL5185779
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185779.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185779.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185779.sdf