CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105997_s0_p0_t0 (6276)

Formula C₁₈H₂₁N₃O

MW 295.38

InChIKey ZRPKAFVKHPVXSB-IEJAXPBYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 4

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 3.87

logP 3.7635

PSA 64.98

MR 89.7046

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.33369

PM7_Total_Energy_ev -3347.79589

PM7_Electronic_Energy_ev -23742.85853

PM7_Dipole_Debye 7.37978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 354.49

PM7_COSMO_Volue_cubic_ang 378.16

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 2.797512795750845

OPENEYE_Name 4-methyl-~{N}-[~{N}-(3-phenylpropyl)carbamimidoyl]benzamide

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

Canonical_SMILES N=C(NC(=O)c1ccc(cc1)C)NCCCc1ccccc1

InChI 1/C18H21N3O/c1-14-9-11-16(12-10-14)17(22)21-18(19)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H3,19,20,21,22)/f/h19-21H

InChI_3D 1S/C18H21N3O/c1-14-9-11-16(12-10-14)17(22)21-18(19)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H3,19,20,21,22)

AuxInfo 1/1/N:15,1,2,3,17,6,7,16,8,9,4,5,18,11,12,10,13,14,19,21,20,22/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;w14;s13s14;s14s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,9.5079,0;-.8646,9.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,10.5131,0;-.8646,10.5131,0;-1.7321,9.0104,0;-1.7321,11.0208,0;0,2.0104,0;-1.7321,8.0104,0;-.866,6.5104,0;-1.7321,12.0208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1.7321,6.0104,0;-.866,7.5104,0;0,6.0104,0;-2.5981,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,9.2573,0;-.4319,9.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,10.7618,0;-.4308,10.7618,0;-2.2321,12.0208,0;-1.2321,12.0208,0;-1.7321,12.5208,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-1.7321,5.5104,0;-.433,7.7604,0;.433,6.2604,0;

Duplicates CHEMBL105997_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t0.sdf

Formula	C₁₈H₂₁N₃O
MW	295.38
InChIKey	ZRPKAFVKHPVXSB-IEJAXPBYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	4
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	3.87
logP	3.7635
PSA	64.98
MR	89.7046
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.33369
PM7_Total_Energy_ev	-3347.79589
PM7_Electronic_Energy_ev	-23742.85853
PM7_Dipole_Debye	7.37978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	354.49
PM7_COSMO_Volue_cubic_ang	378.16
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	2.797512795750845
OPENEYE_Name	4-methyl-~{N}-[~{N}-(3-phenylpropyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCCNC(=N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	N=C(NC(=O)c1ccc(cc1)C)NCCCc1ccccc1
InChI	1/C18H21N3O/c1-14-9-11-16(12-10-14)17(22)21-18(19)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H3,19,20,21,22)/f/h19-21H
InChI_3D	1S/C18H21N3O/c1-14-9-11-16(12-10-14)17(22)21-18(19)20-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H3,19,20,21,22)
AuxInfo	1/1/N:15,1,2,3,17,6,7,16,8,9,4,5,18,11,12,10,13,14,19,21,20,22/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s17;w14;s13s14;s14s18;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5996,9.5079,0;-.8646,9.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,10.5131,0;-.8646,10.5131,0;-1.7321,9.0104,0;-1.7321,11.0208,0;0,2.0104,0;-1.7321,8.0104,0;-.866,6.5104,0;-1.7321,12.0208,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1.7321,6.0104,0;-.866,7.5104,0;0,6.0104,0;-2.5981,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0322,9.2573,0;-.4319,9.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0333,10.7618,0;-.4308,10.7618,0;-2.2321,12.0208,0;-1.2321,12.0208,0;-1.7321,12.5208,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-1.7321,5.5104,0;-.433,7.7604,0;.433,6.2604,0;
Duplicates	CHEMBL105997_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105997_s0_p0_t0.sdf