CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110502_s0_p0_t1 (11350)

Formula C₁₆H₁₈N₃O

MW 268.34

InChIKey HDTLMHJDLUFEAL-PBTPYHBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.5451

PSA 78.97

MR 81.0533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.88234

PM7_Total_Energy_ev -3055.92798

PM7_Electronic_Energy_ev -21140.98667

PM7_Dipole_Debye 7.7138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.559

PM7_LUMO_Energy_ev -4.256

PM7_COSMO_Area_square_ang 313.98

PM7_COSMO_Volue_cubic_ang 334.29

PM7_Electron_Affinity_ev 4.256

PM7_Ionization_Energy_ev 12.559

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -8.4075

PM7_Electronigativity_ev 8.4075

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 8.513315217391304

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-benzyl-ammonium

SMILES c1ccc(cc1)C[NH+]=C(N)NC(=O)c2ccc(cc2)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/Cc1ccccc1)/N

InChI 1/C16H17N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)/p+1/fC16H18N3O/h18-19H,17H2/q+1

InChI_3D 1S/C16H18N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10,18H,11,17H2,1H3,(H,19,20)/b18-16+

AuxInfo 1/1/N:15,1,2,3,6,7,8,9,4,5,16,11,12,10,13,14,17,19,18,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s14;s13s14;w14s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5131,0;.8675,8.5131,0;0,7.0104,0;0,9.0208,0;0,2.0104,0;0,6.0104,0;-.866,4.5104,0;0,10.0208,0;0,3.0104,0;-1.7321,4.0104,0;-.866,5.5104,0;0,4.0104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,8.7618,0;1.3012,8.7618,0;.5,10.0208,0;-.5,10.0208,0;0,10.5208,0;.5,3.0104,0;-.5,3.0104,0;-2.1651,4.2604,0;-1.7321,3.5104,0;-1.299,5.7604,0;.433,4.2604,0;

Duplicates CHEMBL110502_s0_p0_t1;CHEMBL110502_s0_p7_t0;CHEMBL110502_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t1.sdf

Formula	C₁₆H₁₈N₃O
MW	268.34
InChIKey	HDTLMHJDLUFEAL-PBTPYHBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.5451
PSA	78.97
MR	81.0533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.88234
PM7_Total_Energy_ev	-3055.92798
PM7_Electronic_Energy_ev	-21140.98667
PM7_Dipole_Debye	7.7138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.559
PM7_LUMO_Energy_ev	-4.256
PM7_COSMO_Area_square_ang	313.98
PM7_COSMO_Volue_cubic_ang	334.29
PM7_Electron_Affinity_ev	4.256
PM7_Ionization_Energy_ev	12.559
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-8.4075
PM7_Electronigativity_ev	8.4075
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	8.513315217391304
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-benzyl-ammonium
SMILES	c1ccc(cc1)C[NH+]=C(N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/Cc1ccccc1)/N
InChI	1/C16H17N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H3,17,18,19,20)/p+1/fC16H18N3O/h18-19H,17H2/q+1
InChI_3D	1S/C16H18N3O/c1-12-7-9-14(10-8-12)15(20)19-16(17)18-11-13-5-3-2-4-6-13/h2-10,18H,11,17H2,1H3,(H,19,20)/b18-16+
AuxInfo	1/1/N:15,1,2,3,6,7,8,9,4,5,16,11,12,10,13,14,17,19,18,20/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s14;s13s14;w14s16;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,8.5131,0;.8675,8.5131,0;0,7.0104,0;0,9.0208,0;0,2.0104,0;0,6.0104,0;-.866,4.5104,0;0,10.0208,0;0,3.0104,0;-1.7321,4.0104,0;-.866,5.5104,0;0,4.0104,0;.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,8.7618,0;1.3012,8.7618,0;.5,10.0208,0;-.5,10.0208,0;0,10.5208,0;.5,3.0104,0;-.5,3.0104,0;-2.1651,4.2604,0;-1.7321,3.5104,0;-1.299,5.7604,0;.433,4.2604,0;
Duplicates	CHEMBL110502_s0_p0_t1;CHEMBL110502_s0_p7_t0;CHEMBL110502_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110502_s0_p0_t1.sdf