CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193992_t0 (107332)

Formula C₉H₁₂N₂O₃

MW 196.21

InChIKey RXQCEGOUSFBKPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 2.9616

PSA 84.91

MR 54.1939

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.01267

PM7_Total_Energy_ev -2522.73437

PM7_Electronic_Energy_ev -13810.65278

PM7_Dipole_Debye 7.37236

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -1.022

PM7_COSMO_Area_square_ang 229.39

PM7_COSMO_Volue_cubic_ang 230.04

PM7_Electron_Affinity_ev 1.022

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 3.062447425456456

OPENEYE_Name 5-nitro-2-propoxy-aniline

SMILES c1cc(c(cc1[N+](=O)[O-])N)OCCC

Canonical_SMILES CCCOc1ccc(cc1N)[N](=O)O

InChI 1/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3

InChI_3D 1S/C9H13N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3,(H,12,13)

AuxInfo 1/0/N:7,8,1,2,9,3,5,4,6,10,11,12,13,14/E:(12,13)/CRV:11.5/rA:26nCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s8;s4;s5;s11;d11;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates ChEBI193992_t0;ChEBI193992_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193992_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193992_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193992_t0.sdf

Formula	C₉H₁₂N₂O₃
MW	196.21
InChIKey	RXQCEGOUSFBKPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	2.9616
PSA	84.91
MR	54.1939
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.01267
PM7_Total_Energy_ev	-2522.73437
PM7_Electronic_Energy_ev	-13810.65278
PM7_Dipole_Debye	7.37236
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-1.022
PM7_COSMO_Area_square_ang	229.39
PM7_COSMO_Volue_cubic_ang	230.04
PM7_Electron_Affinity_ev	1.022
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	3.062447425456456
OPENEYE_Name	5-nitro-2-propoxy-aniline
SMILES	c1cc(c(cc1[N+](=O)[O-])N)OCCC
Canonical_SMILES	CCCOc1ccc(cc1N)[N](=O)O
InChI	1/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3
InChI_3D	1S/C9H13N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4,6H,2,5,10H2,1H3,(H,12,13)
AuxInfo	1/0/N:7,8,1,2,9,3,5,4,6,10,11,12,13,14/E:(12,13)/CRV:11.5/rA:26nCCCCCCCCCNN+O-OOHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s7;s8;s4;s5;s11;d11;s6s9;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-.866,3.5104,0;1.735,2.0001,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-3.0311,4.7604,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-.616,3.9434,0;-1.116,3.0774,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	ChEBI193992_t0;ChEBI193992_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193992_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193992_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193992_t0.sdf