CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110572_s0_p0_t0 (11431)

Formula C₂₂H₂₃N₃O

MW 345.44

InChIKey ASCNNIHLNNCTAT-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 4.9984

PSA 64.98

MR 107.052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.33825

PM7_Total_Energy_ev -3865.7023

PM7_Electronic_Energy_ev -30522.54742

PM7_Dipole_Debye 6.6159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 396.7

PM7_COSMO_Volue_cubic_ang 433.2

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 3.426902241312492

OPENEYE_Name ~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide

SMILES c1ccc(cc1)CCCCNC(=N)NC(=O)c2cccc3c2cccc3

Canonical_SMILES N=C(NC(=O)c1cccc2c1cccc2)NCCCCc1ccccc1

InChI 1/C22H23N3O/c23-22(24-16-7-6-11-17-9-2-1-3-10-17)25-21(26)20-15-8-13-18-12-4-5-14-19(18)20/h1-5,8-10,12-15H,6-7,11,16H2,(H3,23,24,25,26)/f/h23-25H

InChI_3D 1S/C22H23N3O/c23-22(24-16-7-6-11-17-9-2-1-3-10-17)25-21(26)20-15-8-13-18-12-4-5-14-19(18)20/h1-5,8-10,12-15H,6-7,11,16H2,(H3,23,24,25,26)

AuxInfo 1/1/N:1,4,5,2,3,20,21,6,11,12,19,7,9,8,10,22,16,13,14,15,17,18,23,25,24,26/E:(2,3)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;d7s9;d8s13;d10s14;d11s12;s15;;s16;s19;s20;s21;w18;s17s18;s18s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:4.3065,11.5274,0;;0,1.0057,0;3.4403,11.0276,0;5.1753,11.0322,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;3.443,10.0224,0;5.178,10.027,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.3119,9.517,0;2.5985,2.5124,0;3.4605,4.0147,0;4.3145,8.517,0;4.3172,7.517,0;4.3199,6.517,0;4.3226,5.517,0;2.5932,4.5124,0;3.4632,3.0147,0;4.3252,4.517,0;1.7312,3.0101,0;4.3052,12.0274,0;-.4327,-.2506,0;-.4337,1.2544,0;3.007,11.277,0;5.6073,11.284,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.0099,9.7725,0;5.6124,9.7795,0;3.8145,8.5157,0;4.8145,8.5183,0;3.8172,7.5157,0;4.8172,7.5183,0;3.8199,6.5157,0;4.8199,6.5183,0;3.8226,5.5157,0;4.8226,5.5183,0;2.5918,5.0124,0;3.8969,2.7659,0;4.7589,4.2682,0;

Duplicates CHEMBL110572_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110572_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110572_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110572_s0_p0_t0.sdf

Formula	C₂₂H₂₃N₃O
MW	345.44
InChIKey	ASCNNIHLNNCTAT-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	4.9984
PSA	64.98
MR	107.052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.33825
PM7_Total_Energy_ev	-3865.7023
PM7_Electronic_Energy_ev	-30522.54742
PM7_Dipole_Debye	6.6159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	396.7
PM7_COSMO_Volue_cubic_ang	433.2
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	3.426902241312492
OPENEYE_Name	~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]naphthalene-1-carboxamide
SMILES	c1ccc(cc1)CCCCNC(=N)NC(=O)c2cccc3c2cccc3
Canonical_SMILES	N=C(NC(=O)c1cccc2c1cccc2)NCCCCc1ccccc1
InChI	1/C22H23N3O/c23-22(24-16-7-6-11-17-9-2-1-3-10-17)25-21(26)20-15-8-13-18-12-4-5-14-19(18)20/h1-5,8-10,12-15H,6-7,11,16H2,(H3,23,24,25,26)/f/h23-25H
InChI_3D	1S/C22H23N3O/c23-22(24-16-7-6-11-17-9-2-1-3-10-17)25-21(26)20-15-8-13-18-12-4-5-14-19(18)20/h1-5,8-10,12-15H,6-7,11,16H2,(H3,23,24,25,26)
AuxInfo	1/1/N:1,4,5,2,3,20,21,6,11,12,19,7,9,8,10,22,16,13,14,15,17,18,23,25,24,26/E:(2,3)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s6;s4;d5;d7s9;d8s13;d10s14;d11s12;s15;;s16;s19;s20;s21;w18;s17s18;s18s22;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:4.3065,11.5274,0;;0,1.0057,0;3.4403,11.0276,0;5.1753,11.0322,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;3.443,10.0224,0;5.178,10.027,0;1.7371,0,0;1.7358,1.0057,0;2.6012,1.5124,0;4.3119,9.517,0;2.5985,2.5124,0;3.4605,4.0147,0;4.3145,8.517,0;4.3172,7.517,0;4.3199,6.517,0;4.3226,5.517,0;2.5932,4.5124,0;3.4632,3.0147,0;4.3252,4.517,0;1.7312,3.0101,0;4.3052,12.0274,0;-.4327,-.2506,0;-.4337,1.2544,0;3.007,11.277,0;5.6073,11.284,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;3.0099,9.7725,0;5.6124,9.7795,0;3.8145,8.5157,0;4.8145,8.5183,0;3.8172,7.5157,0;4.8172,7.5183,0;3.8199,6.5157,0;4.8199,6.5183,0;3.8226,5.5157,0;4.8226,5.5183,0;2.5918,5.0124,0;3.8969,2.7659,0;4.7589,4.2682,0;
Duplicates	CHEMBL110572_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110572_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110572_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110572_s0_p0_t0.sdf