CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101180_p0_t1 (1258)

Formula C₁₀H₁₄N₂O

MW 178.23

InChIKey BIWFMUBNKWQMPX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.0188

PSA 41.46

MR 55.0657

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.6983

PM7_Total_Energy_ev -2082.66786

PM7_Electronic_Energy_ev -11671.84213

PM7_Dipole_Debye 0.99316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.218

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 228.03

PM7_COSMO_Volue_cubic_ang 234.23

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 8.218

PM7_Energy_Gap_ev 6.932

PM7_Global_Hardness_ev 3.466

PM7_Global_Softness_ev 0.28851702250432776

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -0.8665

PM7_Electrophilicity_ev 3.2575741488747836

OPENEYE_Name 4-isopropyl-~{N}-(nitrosomethyl)aniline

SMILES c1cc(ccc1C(C)C)NCN=O

Canonical_SMILES CC(c1ccc(cc1)NCN=O)C

InChI 1/C10H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-6,8,11H,7H2,1-2H3

InChI_3D 1S/C10H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-6,8,11H,7H2,1-2H3

AuxInfo 1/0/N:7,8,1,2,3,4,9,10,5,6,12,11,13/E:(1,2)(3,4)(5,6)/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8;s9;s6s9;d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;-1,-1,0;-.866,3.5104,0;0,-1,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.616,3.9434,0;-1.116,3.0774,0;0,-1.5,0;.433,3.2604,0;

Duplicates CHEMBL101180_p0_t1;CHEMBL101180_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t1.sdf

Formula	C₁₀H₁₄N₂O
MW	178.23
InChIKey	BIWFMUBNKWQMPX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.0188
PSA	41.46
MR	55.0657
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.6983
PM7_Total_Energy_ev	-2082.66786
PM7_Electronic_Energy_ev	-11671.84213
PM7_Dipole_Debye	0.99316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.218
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	228.03
PM7_COSMO_Volue_cubic_ang	234.23
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	8.218
PM7_Energy_Gap_ev	6.932
PM7_Global_Hardness_ev	3.466
PM7_Global_Softness_ev	0.28851702250432776
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-0.8665
PM7_Electrophilicity_ev	3.2575741488747836
OPENEYE_Name	4-isopropyl-~{N}-(nitrosomethyl)aniline
SMILES	c1cc(ccc1C(C)C)NCN=O
Canonical_SMILES	CC(c1ccc(cc1)NCN=O)C
InChI	1/C10H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-6,8,11H,7H2,1-2H3
InChI_3D	1S/C10H14N2O/c1-8(2)9-3-5-10(6-4-9)11-7-12-13/h3-6,8,11H,7H2,1-2H3
AuxInfo	1/0/N:7,8,1,2,3,4,9,10,5,6,12,11,13/E:(1,2)(3,4)(5,6)/rA:27nCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5s7s8;s9;s6s9;d11;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-1,0;-1,-1,0;-.866,3.5104,0;0,-1,0;-1.7321,4.0104,0;0,3.0104,0;-2.5981,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;-.616,3.9434,0;-1.116,3.0774,0;0,-1.5,0;.433,3.2604,0;
Duplicates	CHEMBL101180_p0_t1;CHEMBL101180_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101180_p0_t1.sdf