CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107354_s0_p0_t0 (7847)

Formula C₁₇H₁₉N₃O

MW 281.36

InChIKey ZVURELUSYUBEQF-KGASAFGONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 3

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 3.38

logP 3.3734

PSA 64.98

MR 84.8976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.47537

PM7_Total_Energy_ev -3197.87321

PM7_Electronic_Energy_ev -22809.07725

PM7_Dipole_Debye 7.18141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 323.06

PM7_COSMO_Volue_cubic_ang 357.59

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.8001596363854553

OPENEYE_Name 4-methyl-~{N}-[~{N}-(2-phenylethyl)carbamimidoyl]benzamide

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

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)NCCc1ccccc1

InChI 1/C17H19N3O/c1-13-7-9-15(10-8-13)16(21)20-17(18)19-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H3,18,19,20,21)/f/h18-20H

InChI_3D 1S/C17H19N3O/c1-13-7-9-15(10-8-13)16(21)20-17(18)19-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H3,18,19,20,21)

AuxInfo 1/1/N:15,1,2,3,6,7,8,9,4,5,16,17,11,12,10,13,14,18,20,19,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;w14;s13s14;s14s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,8.5079,0;-.8646,8.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,9.5131,0;-.8646,9.5131,0;-1.7321,8.0104,0;-1.7321,10.0208,0;0,2.0104,0;-1.7321,7.0104,0;-.866,5.5104,0;-1.7321,11.0208,0;0,3.0104,0;0,4.0104,0;-1.7321,5.0104,0;-.866,6.5104,0;0,5.0104,0;-2.5981,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,8.2573,0;-.4319,8.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,9.7618,0;-.4308,9.7618,0;-2.2321,11.0208,0;-1.2321,11.0208,0;-1.7321,11.5208,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.7321,4.5104,0;-.433,6.7604,0;.433,5.2604,0;

Duplicates CHEMBL107354_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t0.sdf

Formula	C₁₇H₁₉N₃O
MW	281.36
InChIKey	ZVURELUSYUBEQF-KGASAFGONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	3
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	3.38
logP	3.3734
PSA	64.98
MR	84.8976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.47537
PM7_Total_Energy_ev	-3197.87321
PM7_Electronic_Energy_ev	-22809.07725
PM7_Dipole_Debye	7.18141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	323.06
PM7_COSMO_Volue_cubic_ang	357.59
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.8001596363854553
OPENEYE_Name	4-methyl-~{N}-[~{N}-(2-phenylethyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCNC(=N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)NCCc1ccccc1
InChI	1/C17H19N3O/c1-13-7-9-15(10-8-13)16(21)20-17(18)19-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H3,18,19,20,21)/f/h18-20H
InChI_3D	1S/C17H19N3O/c1-13-7-9-15(10-8-13)16(21)20-17(18)19-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H3,18,19,20,21)
AuxInfo	1/1/N:15,1,2,3,6,7,8,9,4,5,16,17,11,12,10,13,14,18,20,19,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;w14;s13s14;s14s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,8.5079,0;-.8646,8.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,9.5131,0;-.8646,9.5131,0;-1.7321,8.0104,0;-1.7321,10.0208,0;0,2.0104,0;-1.7321,7.0104,0;-.866,5.5104,0;-1.7321,11.0208,0;0,3.0104,0;0,4.0104,0;-1.7321,5.0104,0;-.866,6.5104,0;0,5.0104,0;-2.5981,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,8.2573,0;-.4319,8.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,9.7618,0;-.4308,9.7618,0;-2.2321,11.0208,0;-1.2321,11.0208,0;-1.7321,11.5208,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-1.7321,4.5104,0;-.433,6.7604,0;.433,5.2604,0;
Duplicates	CHEMBL107354_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t0.sdf