CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107394_s0_p0_t1 (7890)

Formula C₁₈H₂₂N₃O

MW 296.39

InChIKey WDPXCMSDLIQGSR-WAPVVTKNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

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 3.63

logP 4.8

PSA 78.97

MR 91.3843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.62766

PM7_Total_Energy_ev -3356.05715

PM7_Electronic_Energy_ev -24538.88942

PM7_Dipole_Debye 6.40169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.298

PM7_LUMO_Energy_ev -4.477

PM7_COSMO_Area_square_ang 348.83

PM7_COSMO_Volue_cubic_ang 374.99

PM7_Electron_Affinity_ev 4.477

PM7_Ionization_Energy_ev 12.298

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -8.3875

PM7_Electronigativity_ev 8.3875

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 8.995033403656821

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

SMILES c1cc(ccc1C(=O)NC(=[NH+]c2ccc(cc2)C(C)C)N)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/c1ccc(cc1)C(C)C)/N

InChI 1/C18H21N3O/c1-12(2)14-8-10-16(11-9-14)20-18(19)21-17(22)15-6-4-13(3)5-7-15/h4-12H,1-3H3,(H3,19,20,21,22)/p+1/fC18H22N3O/h20-21H,19H2/q+1

InChI_3D 1S/C18H22N3O/c1-12(2)14-8-10-16(11-9-14)20-18(19)21-17(22)15-6-4-13(3)5-7-15/h4-12,20H,19H2,1-3H3,(H,21,22)/b20-18+

AuxInfo 1/1/N:16,17,15,3,4,1,2,5,6,7,8,18,10,11,9,12,13,14,19,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;s11s16s17;s14;s13s14;s12w14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8646,-6.2629,0;2.5996,-6.2629,0;.8646,-5.2577,0;2.5996,-5.2577,0;;0,2.0104,0;1.7321,-6.7604,0;1.7321,-4.75,0;0,-1,0;.866,-2.5,0;0,3.0104,0;2.7321,-8.5104,0;.7321,-8.5104,0;1.7321,-8.5104,0;0,-3,0;.866,-1.5,0;1.7321,-3,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,-6.5135,0;3.0322,-6.5135,0;.4308,-5.009,0;3.0333,-5.009,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.7321,-8.0104,0;2.7321,-9.0104,0;3.2321,-8.5104,0;.7321,-9.0104,0;.2321,-8.5104,0;.7321,-8.0104,0;1.7321,-9.0104,0;-.433,-2.75,0;0,-3.5,0;1.299,-1.25,0;2.1651,-2.75,0;

Duplicates CHEMBL107394_s0_p0_t1;CHEMBL107394_s0_p7_t0;CHEMBL107394_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t1.sdf

Formula	C₁₈H₂₂N₃O
MW	296.39
InChIKey	WDPXCMSDLIQGSR-WAPVVTKNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
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	3.63
logP	4.8
PSA	78.97
MR	91.3843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.62766
PM7_Total_Energy_ev	-3356.05715
PM7_Electronic_Energy_ev	-24538.88942
PM7_Dipole_Debye	6.40169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.298
PM7_LUMO_Energy_ev	-4.477
PM7_COSMO_Area_square_ang	348.83
PM7_COSMO_Volue_cubic_ang	374.99
PM7_Electron_Affinity_ev	4.477
PM7_Ionization_Energy_ev	12.298
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-8.3875
PM7_Electronigativity_ev	8.3875
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	8.995033403656821
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(4-isopropylphenyl)ammonium
SMILES	c1cc(ccc1C(=O)NC(=[NH+]c2ccc(cc2)C(C)C)N)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/c1ccc(cc1)C(C)C)/N
InChI	1/C18H21N3O/c1-12(2)14-8-10-16(11-9-14)20-18(19)21-17(22)15-6-4-13(3)5-7-15/h4-12H,1-3H3,(H3,19,20,21,22)/p+1/fC18H22N3O/h20-21H,19H2/q+1
InChI_3D	1S/C18H22N3O/c1-12(2)14-8-10-16(11-9-14)20-18(19)21-17(22)15-6-4-13(3)5-7-15/h4-12,20H,19H2,1-3H3,(H,21,22)/b20-18+
AuxInfo	1/1/N:16,17,15,3,4,1,2,5,6,7,8,18,10,11,9,12,13,14,19,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;s11s16s17;s14;s13s14;s12w14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8646,-6.2629,0;2.5996,-6.2629,0;.8646,-5.2577,0;2.5996,-5.2577,0;;0,2.0104,0;1.7321,-6.7604,0;1.7321,-4.75,0;0,-1,0;.866,-2.5,0;0,3.0104,0;2.7321,-8.5104,0;.7321,-8.5104,0;1.7321,-8.5104,0;0,-3,0;.866,-1.5,0;1.7321,-3,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,-6.5135,0;3.0322,-6.5135,0;.4308,-5.009,0;3.0333,-5.009,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.7321,-8.0104,0;2.7321,-9.0104,0;3.2321,-8.5104,0;.7321,-9.0104,0;.2321,-8.5104,0;.7321,-8.0104,0;1.7321,-9.0104,0;-.433,-2.75,0;0,-3.5,0;1.299,-1.25,0;2.1651,-2.75,0;
Duplicates	CHEMBL107394_s0_p0_t1;CHEMBL107394_s0_p7_t0;CHEMBL107394_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107394_s0_p0_t1.sdf