CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19389_t0 (7131)

Formula C₇H₉N₃O₂

MW 167.17

InChIKey SPOWAUDUGZVURQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.99

logP 2.6446

PSA 101.7

MR 47.4583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.98052

PM7_Total_Energy_ev -2127.86463

PM7_Electronic_Energy_ev -10915.98007

PM7_Dipole_Debye 7.30659

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 189.43

PM7_COSMO_Volue_cubic_ang 190.05

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.0479697202976648

OPENEYE_Name 2-methyl-5-nitro-benzene-1,3-diamine

SMILES c1c(c(c(cc1[N+](=O)[O-])N)C)N

Canonical_SMILES O[N](=O)c1cc(N)c(c(c1)N)C

InChI 1/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3

InChI_3D 1S/C7H10N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3,(H,11,12)

AuxInfo 1/0/N:7,1,2,3,6,4,5,8,9,10,11,12/E:(2,3)(6,7)(8,9)(11,12)/CRV:10.5/rA:21nCCCCCCCNNN+O-OHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s3;s4;s5;s6;s10;d10;s1;s2;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,1.5027,0;.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.7321,-.5038,0;-2.1662,.2456,0;1.7321,-.5038,0;2.1662,.2456,0;

Duplicates ChEBI19389_t0;ChEBI19389_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19389_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19389_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19389_t0.sdf

Formula	C₇H₉N₃O₂
MW	167.17
InChIKey	SPOWAUDUGZVURQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.99
logP	2.6446
PSA	101.7
MR	47.4583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.98052
PM7_Total_Energy_ev	-2127.86463
PM7_Electronic_Energy_ev	-10915.98007
PM7_Dipole_Debye	7.30659
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	189.43
PM7_COSMO_Volue_cubic_ang	190.05
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.0479697202976648
OPENEYE_Name	2-methyl-5-nitro-benzene-1,3-diamine
SMILES	c1c(c(c(cc1[N+](=O)[O-])N)C)N
Canonical_SMILES	O[N](=O)c1cc(N)c(c(c1)N)C
InChI	1/C7H9N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3
InChI_3D	1S/C7H10N3O2/c1-4-6(8)2-5(10(11)12)3-7(4)9/h2-3H,8-9H2,1H3,(H,11,12)
AuxInfo	1/0/N:7,1,2,3,6,4,5,8,9,10,11,12/E:(2,3)(6,7)(8,9)(11,12)/CRV:10.5/rA:21nCCCCCCCNNN+O-OHHHHHHHHH/rB:;;d1s3;s2d3;s1d2;s3;s4;s5;s6;s10;d10;s1;s2;s7;s7;s7;s8;s8;s9;s9;/rC:-.8675,1.5027,0;.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.7321,-.5038,0;-2.1662,.2456,0;1.7321,-.5038,0;2.1662,.2456,0;
Duplicates	ChEBI19389_t0;ChEBI19389_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19389_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19389_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19389_t0.sdf