CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39349_t0 (12717)

Formula C₇H₆N₂O₅

MW 198.13

InChIKey ZXVONLUNISGICL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.69

logP 2.3462

PSA 119.55

MR 47.914

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.97217

PM7_Total_Energy_ev -2783.81959

PM7_Electronic_Energy_ev -14119.60648

PM7_Dipole_Debye 4.25966

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.561

PM7_LUMO_Energy_ev -2.074

PM7_COSMO_Area_square_ang 199.88

PM7_COSMO_Volue_cubic_ang 201.86

PM7_Electron_Affinity_ev 2.074

PM7_Ionization_Energy_ev 10.561

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -6.3175

PM7_Electronigativity_ev 6.3175

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 4.702581153528927

OPENEYE_Name 2-methyl-4,6-dinitro-phenol

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

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

InChI 1/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

InChI_3D 1S/C7H8N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,14,10,12,11,13/E:(11,12)(13,14)/CRV:8.5,9.5/rA:20nCCCCCCCN+N+O-O-OOOHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;s4;s5;s8;s9;d8;d9;s6;s1;s2;s7;s7;s7;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-2.3856,2.3732,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;-.433,3.2604,0;

Duplicates ChEBI39349_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39349_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39349_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39349_t0.sdf

Formula	C₇H₆N₂O₅
MW	198.13
InChIKey	ZXVONLUNISGICL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.69
logP	2.3462
PSA	119.55
MR	47.914
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.97217
PM7_Total_Energy_ev	-2783.81959
PM7_Electronic_Energy_ev	-14119.60648
PM7_Dipole_Debye	4.25966
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.561
PM7_LUMO_Energy_ev	-2.074
PM7_COSMO_Area_square_ang	199.88
PM7_COSMO_Volue_cubic_ang	201.86
PM7_Electron_Affinity_ev	2.074
PM7_Ionization_Energy_ev	10.561
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-6.3175
PM7_Electronigativity_ev	6.3175
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	4.702581153528927
OPENEYE_Name	2-methyl-4,6-dinitro-phenol
SMILES	c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])O)C
Canonical_SMILES	O[N](=O)c1cc(C)c(c(c1)[N](=O)O)O
InChI	1/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
InChI_3D	1S/C7H8N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,14,10,12,11,13/E:(11,12)(13,14)/CRV:8.5,9.5/rA:20nCCCCCCCN+N+O-O-OOOHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;s4;s5;s8;s9;d8;d9;s6;s1;s2;s7;s7;s7;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-2.3856,2.3732,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;1.7379,3.0001,0;-.866,-1.5,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;-.433,3.2604,0;
Duplicates	ChEBI39349_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39349_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39349_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39349_t0.sdf