CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19342_t0 (7119)

Formula C₇H₉N₃O₂

MW 167.17

InChIKey DFZSBQYOXAUYCB-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 10.69785

PM7_Total_Energy_ev -2127.832

PM7_Electronic_Energy_ev -11022.21463

PM7_Dipole_Debye 6.43394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 189.66

PM7_COSMO_Volue_cubic_ang 191.65

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.911

PM7_Global_Hardness_ev 3.9555

PM7_Global_Softness_ev 0.2528125395019593

PM7_Chemical_Potential_ev -4.6505

PM7_Electronigativity_ev 4.6505

PM7_Back_Donation_Energy_ev -0.988875

PM7_Electrophilicity_ev 2.733807388446467

OPENEYE_Name 4-methyl-5-nitro-benzene-1,3-diamine

SMILES c1c(cc(c(c1N)C)[N+](=O)[O-])N

Canonical_SMILES Nc1cc(N)c(c(c1)[N](=O)O)C

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

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

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,11,12/E:(11,12)/CRV:10.5/rA:21nCCCCCCCNNN+O-OHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;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;2.3856,2.3732,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.381,-.8797,0;-2.8151,-.1303,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI19342_t0;ChEBI19342_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19342_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19342_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19342_t0.sdf

Formula	C₇H₉N₃O₂
MW	167.17
InChIKey	DFZSBQYOXAUYCB-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	10.69785
PM7_Total_Energy_ev	-2127.832
PM7_Electronic_Energy_ev	-11022.21463
PM7_Dipole_Debye	6.43394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	189.66
PM7_COSMO_Volue_cubic_ang	191.65
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.911
PM7_Global_Hardness_ev	3.9555
PM7_Global_Softness_ev	0.2528125395019593
PM7_Chemical_Potential_ev	-4.6505
PM7_Electronigativity_ev	4.6505
PM7_Back_Donation_Energy_ev	-0.988875
PM7_Electrophilicity_ev	2.733807388446467
OPENEYE_Name	4-methyl-5-nitro-benzene-1,3-diamine
SMILES	c1c(cc(c(c1N)C)[N+](=O)[O-])N
Canonical_SMILES	Nc1cc(N)c(c(c1)[N](=O)O)C
InChI	1/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3
InChI_3D	1S/C7H10N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3,(H,11,12)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,11,12/E:(11,12)/CRV:10.5/rA:21nCCCCCCCNNN+O-OHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;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;2.3856,2.3732,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.381,-.8797,0;-2.8151,-.1303,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI19342_t0;ChEBI19342_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19342_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19342_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19342_t0.sdf