CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07620_t0 (7098)

Formula C₁₄H₇Cl₂F₃N₂O₆S

MW 459.18

InChIKey INAZPZCJNPPHGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 6.8798

PSA 141.84

MR 92.851

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.14866

PM7_Total_Energy_ev -6059.47179

PM7_Electronic_Energy_ev -42744.99486

PM7_Dipole_Debye 2.80836

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev -2.725

PM7_COSMO_Area_square_ang 351.4

PM7_COSMO_Volue_cubic_ang 421.79

PM7_Electron_Affinity_ev 2.725

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 7.604

PM7_Global_Hardness_ev 3.802

PM7_Global_Softness_ev 0.2630194634402946

PM7_Chemical_Potential_ev -6.527

PM7_Electronigativity_ev 6.527

PM7_Back_Donation_Energy_ev -0.9505

PM7_Electrophilicity_ev 5.602541951604419

OPENEYE_Name 1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonyl-4-methyl-benzene

SMILES c1c(cc(c(c1[N+](=O)[O-])S(=O)(=O)c2cc(c(cc2Cl)Cl)C)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c1c(cc(cc1[N](=O)O)C(F)(F)F)[N](=O)O

InChI 1/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3

InChI_3D 1S/C14H9Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3,(H,22,23)(H,24,25)

AuxInfo 1/0/N:13,3,1,2,4,6,5,11,12,7,8,9,10,14,27,28,23,24,25,15,16,17,19,18,20,21,22,26/E:(3,4)(10,11)(17,18,19)(20,21)(22,23,24,25)(26,27)/CRV:20.5,21.5,28.6/rA:35nCCCCCCCCCCCCCCN+N+O-O-OOOOFFFSClClHHHHHHH/rB:;;;d1s2;d3;s1;d2;s3;d7s8;d4s6;s4d9;s6;s5;s7;s8;s15;s16;d15;d16;;;s14;s14;s14;s9s10d21d22;s11;s12;s1;s2;s3;s4;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;.872,4.5104,0;-.8631,5.5155,0;;.8721,5.5105,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,2.0104,0;.0089,6.0155,0;-.872,4.5104,0;1.7396,6.0079,0;0,-1,0;-2.3856,2.3732,0;2.3856,2.3732,0;-3.2502,1.8707,0;2.3886,3.3732,0;-2.3886,3.3732,0;3.2502,1.8707,0;1,3.0104,0;-1,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;0,3.0104,0;.0133,7.0155,0;-1.7395,4.013,0;-1.3001,.2469,0;1.3001,.2469,0;1.3046,4.2598,0;-1.2946,5.7681,0;1.4908,6.4417,0;1.9883,5.5742,0;2.1733,6.2566,0;

Duplicates DB07620_t0;DB07620_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07620_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07620_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07620_t0.sdf

Formula	C₁₄H₇Cl₂F₃N₂O₆S
MW	459.18
InChIKey	INAZPZCJNPPHGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	6.8798
PSA	141.84
MR	92.851
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.14866
PM7_Total_Energy_ev	-6059.47179
PM7_Electronic_Energy_ev	-42744.99486
PM7_Dipole_Debye	2.80836
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	-2.725
PM7_COSMO_Area_square_ang	351.4
PM7_COSMO_Volue_cubic_ang	421.79
PM7_Electron_Affinity_ev	2.725
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	7.604
PM7_Global_Hardness_ev	3.802
PM7_Global_Softness_ev	0.2630194634402946
PM7_Chemical_Potential_ev	-6.527
PM7_Electronigativity_ev	6.527
PM7_Back_Donation_Energy_ev	-0.9505
PM7_Electrophilicity_ev	5.602541951604419
OPENEYE_Name	1,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenyl]sulfonyl-4-methyl-benzene
SMILES	c1c(cc(c(c1[N+](=O)[O-])S(=O)(=O)c2cc(c(cc2Cl)Cl)C)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	Cc1cc(c(cc1Cl)Cl)S(=O)(=O)c1c(cc(cc1[N](=O)O)C(F)(F)F)[N](=O)O
InChI	1/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
InChI_3D	1S/C14H9Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3,(H,22,23)(H,24,25)
AuxInfo	1/0/N:13,3,1,2,4,6,5,11,12,7,8,9,10,14,27,28,23,24,25,15,16,17,19,18,20,21,22,26/E:(3,4)(10,11)(17,18,19)(20,21)(22,23,24,25)(26,27)/CRV:20.5,21.5,28.6/rA:35nCCCCCCCCCCCCCCN+N+O-O-OOOOFFFSClClHHHHHHH/rB:;;;d1s2;d3;s1;d2;s3;d7s8;d4s6;s4d9;s6;s5;s7;s8;s15;s16;d15;d16;;;s14;s14;s14;s9s10d21d22;s11;s12;s1;s2;s3;s4;s13;s13;s13;/rC:-.8675,.4975,0;.8675,.4975,0;.872,4.5104,0;-.8631,5.5155,0;;.8721,5.5105,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,2.0104,0;.0089,6.0155,0;-.872,4.5104,0;1.7396,6.0079,0;0,-1,0;-2.3856,2.3732,0;2.3856,2.3732,0;-3.2502,1.8707,0;2.3886,3.3732,0;-2.3886,3.3732,0;3.2502,1.8707,0;1,3.0104,0;-1,3.0104,0;1,-1,0;-1,-1,0;0,-2,0;0,3.0104,0;.0133,7.0155,0;-1.7395,4.013,0;-1.3001,.2469,0;1.3001,.2469,0;1.3046,4.2598,0;-1.2946,5.7681,0;1.4908,6.4417,0;1.9883,5.5742,0;2.1733,6.2566,0;
Duplicates	DB07620_t0;DB07620_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07620_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07620_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07620_t0.sdf