CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103651_p7_t0 (3760)

Formula C₈H₁₁N₂O

MW 151.19

InChIKey JHMFRQRLRFFSIA-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 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 2.2387

PSA 56.11

MR 45.1109

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.27606

PM7_Total_Energy_ev -1790.32342

PM7_Electronic_Energy_ev -9320.54131

PM7_Dipole_Debye 8.19012

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.821

PM7_LUMO_Energy_ev -5.084

PM7_COSMO_Area_square_ang 191.61

PM7_COSMO_Volue_cubic_ang 188.04

PM7_Electron_Affinity_ev 5.084

PM7_Ionization_Energy_ev 12.821

PM7_Energy_Gap_ev 7.737

PM7_Global_Hardness_ev 3.8685

PM7_Global_Softness_ev 0.2584981258885873

PM7_Chemical_Potential_ev -8.9525

PM7_Electronigativity_ev 8.9525

PM7_Back_Donation_Energy_ev -0.967125

PM7_Electrophilicity_ev 10.358957767868683

OPENEYE_Name (~{E})-(hydroxyamino)methylene-(o-tolyl)ammonium

SMILES c1ccc(c(c1)C)[NH+]=CNO

Canonical_SMILES ON/C=[NH]/c1ccccc1C

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

InChI_3D 1S/C8H11N2O/c1-7-4-2-3-5-8(7)9-6-10-11/h2-6,9-11H,1H3/b9-6+

AuxInfo 1/1/N:8,1,2,3,4,7,5,6,9,10,11/F:m/rA:22nCCCCCCCCN+NOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6w7;s7;s10;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;2.3856,2.3732,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.299,3.2604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,4.7604,0;-1.7321,5.5104,0;.433,3.2604,0;

Duplicates CHEMBL103651_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p7_t0.sdf

Formula	C₈H₁₁N₂O
MW	151.19
InChIKey	JHMFRQRLRFFSIA-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	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	2.2387
PSA	56.11
MR	45.1109
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.27606
PM7_Total_Energy_ev	-1790.32342
PM7_Electronic_Energy_ev	-9320.54131
PM7_Dipole_Debye	8.19012
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.821
PM7_LUMO_Energy_ev	-5.084
PM7_COSMO_Area_square_ang	191.61
PM7_COSMO_Volue_cubic_ang	188.04
PM7_Electron_Affinity_ev	5.084
PM7_Ionization_Energy_ev	12.821
PM7_Energy_Gap_ev	7.737
PM7_Global_Hardness_ev	3.8685
PM7_Global_Softness_ev	0.2584981258885873
PM7_Chemical_Potential_ev	-8.9525
PM7_Electronigativity_ev	8.9525
PM7_Back_Donation_Energy_ev	-0.967125
PM7_Electrophilicity_ev	10.358957767868683
OPENEYE_Name	(~{E})-(hydroxyamino)methylene-(o-tolyl)ammonium
SMILES	c1ccc(c(c1)C)[NH+]=CNO
Canonical_SMILES	ON/C=[NH]/c1ccccc1C
InChI	1/C8H10N2O/c1-7-4-2-3-5-8(7)9-6-10-11/h2-6,11H,1H3,(H,9,10)/p+1/fC8H11N2O/h9-10H/q+1
InChI_3D	1S/C8H11N2O/c1-7-4-2-3-5-8(7)9-6-10-11/h2-6,9-11H,1H3/b9-6+
AuxInfo	1/1/N:8,1,2,3,4,7,5,6,9,10,11/F:m/rA:22nCCCCCCCCN+NOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s6w7;s7;s10;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;2.3856,2.3732,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.299,3.2604,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-.433,4.7604,0;-1.7321,5.5104,0;.433,3.2604,0;
Duplicates	CHEMBL103651_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103651_p7_t0.sdf