CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01676_t0 (1911)

Formula C₇H₅N₃O₆

MW 227.13

InChIKey SPSSULHKWOKEEL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.84

logP 2.9634

PSA 148.98

MR 53.1325

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.18731

PM7_Total_Energy_ev -3248.29799

PM7_Electronic_Energy_ev -17270.01792

PM7_Dipole_Debye 1.70927

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.723

PM7_LUMO_Energy_ev -2.551

PM7_COSMO_Area_square_ang 218.96

PM7_COSMO_Volue_cubic_ang 227.88

PM7_Electron_Affinity_ev 2.551

PM7_Ionization_Energy_ev 11.723

PM7_Energy_Gap_ev 9.172

PM7_Global_Hardness_ev 4.586

PM7_Global_Softness_ev 0.21805494984736154

PM7_Chemical_Potential_ev -7.137

PM7_Electronigativity_ev 7.137

PM7_Back_Donation_Energy_ev -1.1465

PM7_Electrophilicity_ev 5.55350730484082

OPENEYE_Name 2-methyl-1,3,5-trinitro-benzene

SMILES c1c(cc(c(c1[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-]

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

InChI 1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

InChI_3D 1S/C7H8N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,11,14,12,15,13,16/E:(2,3)(6,7)(9,10)(11,12)(13,14,15,16)/CRV:8.5,9.5,10.5/rA:21nCCCCCCCN+N+N+O-O-O-OOOHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s8;s9;s10;d8;d9;d10;s1;s2;s7;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;2.5995,.495,0;-.866,3.5104,0;-2.5995,.495,0;1.7313,-1.0038,0;.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;

Duplicates DB01676_t0;DB01676_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01676_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01676_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01676_t0.sdf

Formula	C₇H₅N₃O₆
MW	227.13
InChIKey	SPSSULHKWOKEEL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.84
logP	2.9634
PSA	148.98
MR	53.1325
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.18731
PM7_Total_Energy_ev	-3248.29799
PM7_Electronic_Energy_ev	-17270.01792
PM7_Dipole_Debye	1.70927
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.723
PM7_LUMO_Energy_ev	-2.551
PM7_COSMO_Area_square_ang	218.96
PM7_COSMO_Volue_cubic_ang	227.88
PM7_Electron_Affinity_ev	2.551
PM7_Ionization_Energy_ev	11.723
PM7_Energy_Gap_ev	9.172
PM7_Global_Hardness_ev	4.586
PM7_Global_Softness_ev	0.21805494984736154
PM7_Chemical_Potential_ev	-7.137
PM7_Electronigativity_ev	7.137
PM7_Back_Donation_Energy_ev	-1.1465
PM7_Electrophilicity_ev	5.55350730484082
OPENEYE_Name	2-methyl-1,3,5-trinitro-benzene
SMILES	c1c(cc(c(c1[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1cc([N](=O)O)c(c(c1)[N](=O)O)C
InChI	1/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
InChI_3D	1S/C7H8N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)(H,13,14)(H,15,16)
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,11,14,12,15,13,16/E:(2,3)(6,7)(9,10)(11,12)(13,14,15,16)/CRV:8.5,9.5,10.5/rA:21nCCCCCCCN+N+N+O-O-O-OOOHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s8;s9;s10;d8;d9;d10;s1;s2;s7;s7;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-1.7313,-1.0038,0;2.5995,.495,0;-.866,3.5104,0;-2.5995,.495,0;1.7313,-1.0038,0;.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;
Duplicates	DB01676_t0;DB01676_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01676_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01676_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01676_t0.sdf