CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104337_s0_p7 (4497)

Formula C₁₈H₁₈N₃

MW 276.36

InChIKey YXTJXRKJXAUBQR-MAYPCXDWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.87

logP 4.5554

PSA 64.07

MR 88.6735

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 281.646

PM7_Total_Energy_ev -3003.51069

PM7_Electronic_Energy_ev -20087.11492

PM7_Dipole_Debye 25.10303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.491

PM7_LUMO_Energy_ev -3.976

PM7_COSMO_Area_square_ang 339.98

PM7_COSMO_Volue_cubic_ang 356.4

PM7_Electron_Affinity_ev 3.976

PM7_Ionization_Energy_ev 10.491

PM7_Energy_Gap_ev 6.515

PM7_Global_Hardness_ev 3.2575

PM7_Global_Softness_ev 0.3069838833461243

PM7_Chemical_Potential_ev -7.2335

PM7_Electronigativity_ev 7.2335

PM7_Back_Donation_Energy_ev -0.814375

PM7_Electrophilicity_ev 8.03123902532617

OPENEYE_Name [amino-[[4-(4-phenylbuta-1,2,3-trienyl)phenyl]methylamino]methylene]ammonium

SMILES C(=C=Cc1ccc(cc1)CNC(=[NH2+])N)=Cc2ccccc2

Canonical_SMILES NC(=[NH2])NCc1ccc(cc1)C=C=C=Cc1ccccc1

InChI 1/C18H17N3/c19-18(20)21-14-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-13H,14H2,(H4,19,20,21)/p+1/b9-8+/fC18H18N3/h21H,19-20H2/q+1

InChI_3D 1S/C18H18N3/c19-18(20)21-14-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-13,21H,14,19-20H2/b9-8+

AuxInfo 1/1/N:3,4,5,1,2,6,7,15,16,8,9,10,11,18,12,13,14,17,19,20,21/E:(2,3)(6,7)(10,11)(12,13)(19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s4;d5;;;d8;s9;d6s7;s8d9;s10d11;d1s12;d2s13;;s14;d17;s17;s17s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s20;s20;s21;s19;/rC:.866,3.5104,0;1.7321,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,6.0079,0;3.4656,6.0079,0;1.7306,7.0131,0;3.4656,7.0131,0;0,2.0104,0;2.5981,5.5104,0;2.5981,7.5208,0;0,3.0104,0;2.5981,4.5104,0;1.732,10.0208,0;2.5981,8.5208,0;.866,9.5208,0;1.732,11.0208,0;2.5981,9.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2979,5.7573,0;3.8982,5.7573,0;1.2968,7.2618,0;3.8993,7.2618,0;-.433,3.2604,0;3.0311,4.2604,0;2.0981,8.5208,0;3.0981,8.5208,0;.866,9.0208,0;1.299,11.2708,0;2.1651,11.2708,0;3.0311,9.7708,0;.433,9.7708,0;

Duplicates CHEMBL104337_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p7.sdf

Formula	C₁₈H₁₈N₃
MW	276.36
InChIKey	YXTJXRKJXAUBQR-MAYPCXDWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.87
logP	4.5554
PSA	64.07
MR	88.6735
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	281.646
PM7_Total_Energy_ev	-3003.51069
PM7_Electronic_Energy_ev	-20087.11492
PM7_Dipole_Debye	25.10303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.491
PM7_LUMO_Energy_ev	-3.976
PM7_COSMO_Area_square_ang	339.98
PM7_COSMO_Volue_cubic_ang	356.4
PM7_Electron_Affinity_ev	3.976
PM7_Ionization_Energy_ev	10.491
PM7_Energy_Gap_ev	6.515
PM7_Global_Hardness_ev	3.2575
PM7_Global_Softness_ev	0.3069838833461243
PM7_Chemical_Potential_ev	-7.2335
PM7_Electronigativity_ev	7.2335
PM7_Back_Donation_Energy_ev	-0.814375
PM7_Electrophilicity_ev	8.03123902532617
OPENEYE_Name	[amino-[[4-(4-phenylbuta-1,2,3-trienyl)phenyl]methylamino]methylene]ammonium
SMILES	C(=C=Cc1ccc(cc1)CNC(=[NH2+])N)=Cc2ccccc2
Canonical_SMILES	NC(=[NH2])NCc1ccc(cc1)C=C=C=Cc1ccccc1
InChI	1/C18H17N3/c19-18(20)21-14-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-13H,14H2,(H4,19,20,21)/p+1/b9-8+/fC18H18N3/h21H,19-20H2/q+1
InChI_3D	1S/C18H18N3/c19-18(20)21-14-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-13,21H,14,19-20H2/b9-8+
AuxInfo	1/1/N:3,4,5,1,2,6,7,15,16,8,9,10,11,18,12,13,14,17,19,20,21/E:(2,3)(6,7)(10,11)(12,13)(19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCN+NNHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s4;d5;;;d8;s9;d6s7;s8d9;s10d11;d1s12;d2s13;;s14;d17;s17;s17s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s20;s20;s21;s19;/rC:.866,3.5104,0;1.7321,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,6.0079,0;3.4656,6.0079,0;1.7306,7.0131,0;3.4656,7.0131,0;0,2.0104,0;2.5981,5.5104,0;2.5981,7.5208,0;0,3.0104,0;2.5981,4.5104,0;1.732,10.0208,0;2.5981,8.5208,0;.866,9.5208,0;1.732,11.0208,0;2.5981,9.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2979,5.7573,0;3.8982,5.7573,0;1.2968,7.2618,0;3.8993,7.2618,0;-.433,3.2604,0;3.0311,4.2604,0;2.0981,8.5208,0;3.0981,8.5208,0;.866,9.0208,0;1.299,11.2708,0;2.1651,11.2708,0;3.0311,9.7708,0;.433,9.7708,0;
Duplicates	CHEMBL104337_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p7.sdf