CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104733_t0 (4922)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey SCOFUEZVDBYRLH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 3.1253

PSA 75.68

MR 52.6679

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.15758

PM7_Total_Energy_ev -2227.88949

PM7_Electronic_Energy_ev -12169.30103

PM7_Dipole_Debye 6.91001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 215.23

PM7_COSMO_Volue_cubic_ang 220.61

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 3.233766162134428

OPENEYE_Name 5-nitro-2-propyl-aniline

SMILES c1cc(cc(c1CCC)N)[N+](=O)[O-]

Canonical_SMILES CCCc1ccc(cc1N)[N](=O)O

InChI 1/C9H12N2O2/c1-2-3-7-4-5-8(11(12)13)6-9(7)10/h4-6H,2-3,10H2,1H3

InChI_3D 1S/C9H13N2O2/c1-2-3-7-4-5-8(11(12)13)6-9(7)10/h4-6H,2-3,10H2,1H3,(H,12,13)

AuxInfo 1/0/N:7,9,8,1,2,3,4,6,5,10,11,12,13/E:(12,13)/CRV:11.5/rA:25nCCCCCCCCCNN+O-OHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s7s8;s5;s6;s11;d11;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-2,-1.75,0;0,-1.75,0;-1,-1.75,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-1.25,0;-1,-2.25,0;1.7321,-.5038,0;2.1662,.2456,0;

Duplicates CHEMBL104733_t0;CHEMBL104733_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104733_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104733_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104733_t0.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	SCOFUEZVDBYRLH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	3.1253
PSA	75.68
MR	52.6679
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.15758
PM7_Total_Energy_ev	-2227.88949
PM7_Electronic_Energy_ev	-12169.30103
PM7_Dipole_Debye	6.91001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	215.23
PM7_COSMO_Volue_cubic_ang	220.61
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	3.233766162134428
OPENEYE_Name	5-nitro-2-propyl-aniline
SMILES	c1cc(cc(c1CCC)N)[N+](=O)[O-]
Canonical_SMILES	CCCc1ccc(cc1N)[N](=O)O
InChI	1/C9H12N2O2/c1-2-3-7-4-5-8(11(12)13)6-9(7)10/h4-6H,2-3,10H2,1H3
InChI_3D	1S/C9H13N2O2/c1-2-3-7-4-5-8(11(12)13)6-9(7)10/h4-6H,2-3,10H2,1H3,(H,12,13)
AuxInfo	1/0/N:7,9,8,1,2,3,4,6,5,10,11,12,13/E:(12,13)/CRV:11.5/rA:25nCCCCCCCCCNN+O-OHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4;s7s8;s5;s6;s11;d11;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-2,-1.75,0;0,-1.75,0;-1,-1.75,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,-2.25,0;-2,-1.25,0;-2.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-1,-1.25,0;-1,-2.25,0;1.7321,-.5038,0;2.1662,.2456,0;
Duplicates	CHEMBL104733_t0;CHEMBL104733_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104733_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104733_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104733_t0.sdf