CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103320_p7_t0 (3431)

Formula C₈H₁₁N₂O

MW 151.19

InChIKey YXBJKUHHCYVRFY-TZAHOWHONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 2.1116

PSA 56.11

MR 46.0909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.72654

PM7_Total_Energy_ev -1790.27819

PM7_Electronic_Energy_ev -9058.92045

PM7_Dipole_Debye 8.53152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.676

PM7_LUMO_Energy_ev -5.065

PM7_COSMO_Area_square_ang 195.55

PM7_COSMO_Volue_cubic_ang 189.65

PM7_Electron_Affinity_ev 5.065

PM7_Ionization_Energy_ev 12.676

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -8.8705

PM7_Electronigativity_ev 8.8705

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 10.338427309157797

OPENEYE_Name (~{E})-hydroxy-[(4-methylanilino)methylene]ammonium

SMILES c1cc(ccc1C)NC=[NH+]O

Canonical_SMILES O/[NH]=C/Nc1ccc(cc1)C

InChI 1/C8H10N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-6,11H,1H3,(H,9,10)/p+1/fC8H11N2O/h9-10H/q+1

InChI_3D 1S/C8H11N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-6,9-11H,1H3/b10-6+

AuxInfo 1/1/N:8,1,2,3,4,7,5,6,10,9,11/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCN+NOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;w7;s6s7;s9;s1;s2;s3;s4;s7;s8;s8;s8;s10;s11;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.433,3.2604,0;-1.7321,5.5104,0;-.433,4.7604,0;

Duplicates CHEMBL103320_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p7_t0.sdf

Formula	C₈H₁₁N₂O
MW	151.19
InChIKey	YXBJKUHHCYVRFY-TZAHOWHONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	2.1116
PSA	56.11
MR	46.0909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.72654
PM7_Total_Energy_ev	-1790.27819
PM7_Electronic_Energy_ev	-9058.92045
PM7_Dipole_Debye	8.53152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.676
PM7_LUMO_Energy_ev	-5.065
PM7_COSMO_Area_square_ang	195.55
PM7_COSMO_Volue_cubic_ang	189.65
PM7_Electron_Affinity_ev	5.065
PM7_Ionization_Energy_ev	12.676
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-8.8705
PM7_Electronigativity_ev	8.8705
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	10.338427309157797
OPENEYE_Name	(~{E})-hydroxy-[(4-methylanilino)methylene]ammonium
SMILES	c1cc(ccc1C)NC=[NH+]O
Canonical_SMILES	O/[NH]=C/Nc1ccc(cc1)C
InChI	1/C8H10N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-6,11H,1H3,(H,9,10)/p+1/fC8H11N2O/h9-10H/q+1
InChI_3D	1S/C8H11N2O/c1-7-2-4-8(5-3-7)9-6-10-11/h2-6,9-11H,1H3/b10-6+
AuxInfo	1/1/N:8,1,2,3,4,7,5,6,10,9,11/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCN+NOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;w7;s6s7;s9;s1;s2;s3;s4;s7;s8;s8;s8;s10;s11;s9;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-1,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;.5,-1,0;0,-1.5,0;-.5,-1,0;.433,3.2604,0;-1.7321,5.5104,0;-.433,4.7604,0;
Duplicates	CHEMBL103320_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103320_p7_t0.sdf