CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101296_p7_t0 (1381)

Formula C₉H₁₃N₂O

MW 165.21

InChIKey MBDCLNRSFGFOLO-PFZKZHJUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

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 2.52

logP 2.3656

PSA 56.11

MR 50.8979

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.84422

PM7_Total_Energy_ev -1940.22386

PM7_Electronic_Energy_ev -10415.25035

PM7_Dipole_Debye 10.39796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.66

PM7_LUMO_Energy_ev -5.046

PM7_COSMO_Area_square_ang 214.22

PM7_COSMO_Volue_cubic_ang 212.45

PM7_Electron_Affinity_ev 5.046

PM7_Ionization_Energy_ev 12.66

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -8.853

PM7_Electronigativity_ev 8.853

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 10.293618203309693

OPENEYE_Name (~{E})-(4-ethylanilino)methylene-hydroxy-ammonium

SMILES c1cc(ccc1CC)NC=[NH+]O

Canonical_SMILES CCc1ccc(cc1)N/C=[NH]/O

InChI 1/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-7,12H,2H2,1H3,(H,10,11)/p+1/fC9H13N2O/h10-11H/q+1

InChI_3D 1S/C9H13N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-7,10-12H,2H2,1H3/b11-7+

AuxInfo 1/1/N:8,9,1,2,3,4,7,5,6,11,10,12/E:(3,4)(5,6)/F:m/E:m/rA:25nCCCCCCCCCN+NOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;w7;s6s7;s10;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s11;s12;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-2,0;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,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;.433,3.2604,0;-1.7321,5.5104,0;-.433,4.7604,0;

Duplicates CHEMBL101296_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p7_t0.sdf

Formula	C₉H₁₃N₂O
MW	165.21
InChIKey	MBDCLNRSFGFOLO-PFZKZHJUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
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	2.52
logP	2.3656
PSA	56.11
MR	50.8979
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.84422
PM7_Total_Energy_ev	-1940.22386
PM7_Electronic_Energy_ev	-10415.25035
PM7_Dipole_Debye	10.39796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.66
PM7_LUMO_Energy_ev	-5.046
PM7_COSMO_Area_square_ang	214.22
PM7_COSMO_Volue_cubic_ang	212.45
PM7_Electron_Affinity_ev	5.046
PM7_Ionization_Energy_ev	12.66
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-8.853
PM7_Electronigativity_ev	8.853
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	10.293618203309693
OPENEYE_Name	(~{E})-(4-ethylanilino)methylene-hydroxy-ammonium
SMILES	c1cc(ccc1CC)NC=[NH+]O
Canonical_SMILES	CCc1ccc(cc1)N/C=[NH]/O
InChI	1/C9H12N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-7,12H,2H2,1H3,(H,10,11)/p+1/fC9H13N2O/h10-11H/q+1
InChI_3D	1S/C9H13N2O/c1-2-8-3-5-9(6-4-8)10-7-11-12/h3-7,10-12H,2H2,1H3/b11-7+
AuxInfo	1/1/N:8,9,1,2,3,4,7,5,6,11,10,12/E:(3,4)(5,6)/F:m/E:m/rA:25nCCCCCCCCCN+NOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5s8;w7;s6s7;s10;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s11;s12;s10;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;0,-2,0;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,-2,0;-.5,-2,0;0,-2.5,0;-.5,-1,0;.5,-1,0;.433,3.2604,0;-1.7321,5.5104,0;-.433,4.7604,0;
Duplicates	CHEMBL101296_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101296_p7_t0.sdf