CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108728_s0_p0_t0 (9349)

Formula C₁₉H₂₃N₃O

MW 309.41

InChIKey ZMCQZPKNRTZLPM-BSJJUNIUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

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 0

XLogP3 0

XLogP 4.37

logP 4.1536

PSA 64.98

MR 94.5116

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.66972

PM7_Total_Energy_ev -3497.75713

PM7_Electronic_Energy_ev -24877.04409

PM7_Dipole_Debye 7.75579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 375.4

PM7_COSMO_Volue_cubic_ang 397.85

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.789626584188292

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

SMILES c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccc(cc2)C

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)NCCCCc1ccccc1

InChI 1/C19H23N3O/c1-15-10-12-17(13-11-15)18(23)22-19(20)21-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,5-6,9,14H2,1H3,(H3,20,21,22,23)/f/h20-22H

InChI_3D 1S/C19H23N3O/c1-15-10-12-17(13-11-15)18(23)22-19(20)21-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,5-6,9,14H2,1H3,(H3,20,21,22,23)

AuxInfo 1/1/N:15,1,2,3,17,18,6,7,16,8,9,4,5,19,11,12,10,13,14,20,22,21,23/E:(3,4)(7,8)(10,11)(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;s18;w14;s13s14;s14s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8646,10.5079,0;-2.5996,10.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,11.5131,0;-2.5996,11.5131,0;-1.7321,10.0104,0;-1.7321,12.0208,0;0,2.0104,0;-1.7321,9.0104,0;-.866,7.5104,0;-1.7321,13.0208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;-2.5981,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,10.2573,0;-3.0322,10.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,11.7618,0;-3.0333,11.7618,0;-1.2321,13.0208,0;-2.2321,13.0208,0;-1.7321,13.5208,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-1.7321,6.5104,0;-.433,8.7604,0;.433,7.2604,0;

Duplicates CHEMBL108728_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t0.sdf

Formula	C₁₉H₂₃N₃O
MW	309.41
InChIKey	ZMCQZPKNRTZLPM-BSJJUNIUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
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	0
XLogP3	0
XLogP	4.37
logP	4.1536
PSA	64.98
MR	94.5116
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.66972
PM7_Total_Energy_ev	-3497.75713
PM7_Electronic_Energy_ev	-24877.04409
PM7_Dipole_Debye	7.75579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	375.4
PM7_COSMO_Volue_cubic_ang	397.85
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.789626584188292
OPENEYE_Name	4-methyl-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)NCCCCc1ccccc1
InChI	1/C19H23N3O/c1-15-10-12-17(13-11-15)18(23)22-19(20)21-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,5-6,9,14H2,1H3,(H3,20,21,22,23)/f/h20-22H
InChI_3D	1S/C19H23N3O/c1-15-10-12-17(13-11-15)18(23)22-19(20)21-14-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,10-13H,5-6,9,14H2,1H3,(H3,20,21,22,23)
AuxInfo	1/1/N:15,1,2,3,17,18,6,7,16,8,9,4,5,19,11,12,10,13,14,20,22,21,23/E:(3,4)(7,8)(10,11)(12,13)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;s18;w14;s13s14;s14s19;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8646,10.5079,0;-2.5996,10.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8646,11.5131,0;-2.5996,11.5131,0;-1.7321,10.0104,0;-1.7321,12.0208,0;0,2.0104,0;-1.7321,9.0104,0;-.866,7.5104,0;-1.7321,13.0208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;-2.5981,8.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,10.2573,0;-3.0322,10.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,11.7618,0;-3.0333,11.7618,0;-1.2321,13.0208,0;-2.2321,13.0208,0;-1.7321,13.5208,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-1.7321,6.5104,0;-.433,8.7604,0;.433,7.2604,0;
Duplicates	CHEMBL108728_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108728_s0_p0_t0.sdf