CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106610_s0_p0_t0 (6984)

Formula C₂₀H₂₅N₃O

MW 323.44

InChIKey HSVNNPJEZQWEKQ-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

Unbranched_Chain 6

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 4.86

logP 4.5437

PSA 64.98

MR 99.3186

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.59694

PM7_Total_Energy_ev -3647.72118

PM7_Electronic_Energy_ev -26445.98553

PM7_Dipole_Debye 7.46599

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 395.79

PM7_COSMO_Volue_cubic_ang 419.97

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.7838269462884733

OPENEYE_Name 4-methyl-~{N}-[~{N}-(5-phenylpentyl)carbamimidoyl]benzamide

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

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)NCCCCCc1ccccc1

InChI 1/C20H25N3O/c1-16-11-13-18(14-12-16)19(24)23-20(21)22-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H3,21,22,23,24)/f/h21-23H

InChI_3D 1S/C20H25N3O/c1-16-11-13-18(14-12-16)19(24)23-20(21)22-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H3,21,22,23,24)

AuxInfo 1/1/N:15,1,18,2,3,17,19,6,7,16,8,9,4,5,20,11,12,10,13,14,21,23,22,24/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;s18;s19;w14;s13s14;s14s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8646,11.5079,0;-2.5996,11.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8645,12.5131,0;-2.5996,12.5131,0;-1.7321,11.0104,0;-1.732,13.0208,0;0,2.0104,0;-1.7321,10.0104,0;-.866,8.5104,0;-1.732,14.0208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;-1.7321,8.0104,0;-.866,9.5104,0;0,8.0104,0;-2.5981,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,11.2573,0;-3.0322,11.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,12.7618,0;-3.0333,12.7618,0;-1.232,14.0208,0;-2.232,14.0208,0;-1.732,14.5208,0;-.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;-.5,7.0104,0;.5,7.0104,0;-1.7321,7.5104,0;-.433,9.7604,0;.433,8.2604,0;

Duplicates CHEMBL106610_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t0.sdf

Formula	C₂₀H₂₅N₃O
MW	323.44
InChIKey	HSVNNPJEZQWEKQ-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
Unbranched_Chain	6
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	4.86
logP	4.5437
PSA	64.98
MR	99.3186
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.59694
PM7_Total_Energy_ev	-3647.72118
PM7_Electronic_Energy_ev	-26445.98553
PM7_Dipole_Debye	7.46599
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	395.79
PM7_COSMO_Volue_cubic_ang	419.97
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.7838269462884733
OPENEYE_Name	4-methyl-~{N}-[~{N}-(5-phenylpentyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCCCCNC(=N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)NCCCCCc1ccccc1
InChI	1/C20H25N3O/c1-16-11-13-18(14-12-16)19(24)23-20(21)22-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H3,21,22,23,24)/f/h21-23H
InChI_3D	1S/C20H25N3O/c1-16-11-13-18(14-12-16)19(24)23-20(21)22-15-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,11-14H,3,6-7,10,15H2,1H3,(H3,21,22,23,24)
AuxInfo	1/1/N:15,1,18,2,3,17,19,6,7,16,8,9,4,5,20,11,12,10,13,14,21,23,22,24/E:(4,5)(8,9)(11,12)(13,14)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;s18;s19;w14;s13s14;s14s20;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8646,11.5079,0;-2.5996,11.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8645,12.5131,0;-2.5996,12.5131,0;-1.7321,11.0104,0;-1.732,13.0208,0;0,2.0104,0;-1.7321,10.0104,0;-.866,8.5104,0;-1.732,14.0208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;-1.7321,8.0104,0;-.866,9.5104,0;0,8.0104,0;-2.5981,9.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4319,11.2573,0;-3.0322,11.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4308,12.7618,0;-3.0333,12.7618,0;-1.232,14.0208,0;-2.232,14.0208,0;-1.732,14.5208,0;-.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;-.5,7.0104,0;.5,7.0104,0;-1.7321,7.5104,0;-.433,9.7604,0;.433,8.2604,0;
Duplicates	CHEMBL106610_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106610_s0_p0_t0.sdf