CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108627_s0_p0_t0 (9244)

Formula C₂₀H₁₉N₃O

MW 317.39

InChIKey VPWXWSXUPGZSLH-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.35

logP 4.4841

PSA 64.98

MR 97.5966

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.17869

PM7_Total_Energy_ev -3565.93128

PM7_Electronic_Energy_ev -26500.6025

PM7_Dipole_Debye 7.82098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 357.27

PM7_COSMO_Volue_cubic_ang 387.63

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 3.0911058107079423

OPENEYE_Name 4-methyl-~{N}-[~{N}-(1-naphthylmethyl)carbamimidoyl]benzamide

SMILES c1ccc2c(c1)cccc2CNC(=N)NC(=O)c3ccc(cc3)C

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)NCc1cccc2c1cccc2

InChI 1/C20H19N3O/c1-14-9-11-16(12-10-14)19(24)23-20(21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H3,21,22,23,24)/f/h21-23H

InChI_3D 1S/C20H19N3O/c1-14-9-11-16(12-10-14)19(24)23-20(21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H3,21,22,23,24)

AuxInfo 1/1/N:19,1,2,3,4,6,9,5,10,11,7,8,20,15,12,14,16,13,17,18,21,23,22,24/E:(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;s10d11;d9s13;s14;;s15;s16;w18;s17s18;s18s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s22;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.013,7.0029,0;1.722,7.0076,0;3.4735,1.0079,0;-.0157,8.0081,0;1.7193,8.0128,0;1.7371,0,0;1.7358,1.0057,0;.8558,6.5078,0;.8504,8.5181,0;2.6012,1.5124,0;.8585,5.5078,0;1.7285,4.0101,0;.8478,9.5181,0;2.5985,2.5124,0;.8638,3.5078,0;1.7258,5.0101,0;2.5959,3.5124,0;-.0062,5.0054,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-.445,6.7512,0;2.1553,6.7581,0;3.9064,1.258,0;-.4501,8.2557,0;2.1524,8.2626,0;.3478,9.5168,0;1.3478,9.5195,0;.8464,10.0181,0;2.0985,2.5111,0;3.0985,2.5137,0;.8651,3.0078,0;2.1582,5.2612,0;3.0282,3.7635,0;

Duplicates CHEMBL108627_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t0.sdf

Formula	C₂₀H₁₉N₃O
MW	317.39
InChIKey	VPWXWSXUPGZSLH-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.35
logP	4.4841
PSA	64.98
MR	97.5966
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.17869
PM7_Total_Energy_ev	-3565.93128
PM7_Electronic_Energy_ev	-26500.6025
PM7_Dipole_Debye	7.82098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	357.27
PM7_COSMO_Volue_cubic_ang	387.63
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	3.0911058107079423
OPENEYE_Name	4-methyl-~{N}-[~{N}-(1-naphthylmethyl)carbamimidoyl]benzamide
SMILES	c1ccc2c(c1)cccc2CNC(=N)NC(=O)c3ccc(cc3)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)NCc1cccc2c1cccc2
InChI	1/C20H19N3O/c1-14-9-11-16(12-10-14)19(24)23-20(21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H3,21,22,23,24)/f/h21-23H
InChI_3D	1S/C20H19N3O/c1-14-9-11-16(12-10-14)19(24)23-20(21)22-13-17-7-4-6-15-5-2-3-8-18(15)17/h2-12H,13H2,1H3,(H3,21,22,23,24)
AuxInfo	1/1/N:19,1,2,3,4,6,9,5,10,11,7,8,20,15,12,14,16,13,17,18,21,23,22,24/E:(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d7;s8;d4s6;d5s12;s7d8;s10d11;d9s13;s14;;s15;s16;w18;s17s18;s18s20;d17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s21;s22;s23;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.013,7.0029,0;1.722,7.0076,0;3.4735,1.0079,0;-.0157,8.0081,0;1.7193,8.0128,0;1.7371,0,0;1.7358,1.0057,0;.8558,6.5078,0;.8504,8.5181,0;2.6012,1.5124,0;.8585,5.5078,0;1.7285,4.0101,0;.8478,9.5181,0;2.5985,2.5124,0;.8638,3.5078,0;1.7258,5.0101,0;2.5959,3.5124,0;-.0062,5.0054,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-.445,6.7512,0;2.1553,6.7581,0;3.9064,1.258,0;-.4501,8.2557,0;2.1524,8.2626,0;.3478,9.5168,0;1.3478,9.5195,0;.8464,10.0181,0;2.0985,2.5111,0;3.0985,2.5137,0;.8651,3.0078,0;2.1582,5.2612,0;3.0282,3.7635,0;
Duplicates	CHEMBL108627_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108627_s0_p0_t0.sdf