CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08478_p7 (8084)

Formula C₉H₁₁ClF₃N₅

MW 281.67

InChIKey IGFTZEOFHWPCDL-ICJKKQATNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP 4.1077

PSA 125.76

MR 64.2026

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.84157

PM7_Total_Energy_ev -3831.73333

PM7_Electronic_Energy_ev -21926.28347

PM7_Dipole_Debye 26.72649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.574

PM7_LUMO_Energy_ev -9.401

PM7_COSMO_Area_square_ang 267.29

PM7_COSMO_Volue_cubic_ang 287.28

PM7_Electron_Affinity_ev 9.401

PM7_Ionization_Energy_ev 16.574

PM7_Energy_Gap_ev 7.173

PM7_Global_Hardness_ev 3.5865

PM7_Global_Softness_ev 0.27882336539802033

PM7_Chemical_Potential_ev -12.9875

PM7_Electronigativity_ev 12.9875

PM7_Back_Donation_Energy_ev -0.896625

PM7_Electrophilicity_ev 23.515287362330962

OPENEYE_Name [(~{E})-amino-[2-chloro-5-(trifluoromethyl)phenyl]iminio-methyl]-(diaminomethylene)ammonium

SMILES c1cc(c(cc1C(F)(F)F)[NH+]=C([NH+]=C(N)N)N)Cl

Canonical_SMILES N/C(=[NH]c1cc(ccc1Cl)C(F)(F)F)/[NH]=C(N)N

InChI 1/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)/p+2/fC9H11ClF3N5/h17-18H,14-16H2/q+2

InChI_3D 1S/C9H11ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3,17-18H,14-16H2/b17-8+

AuxInfo 1/1/N:1,2,3,4,6,5,8,7,9,18,15,16,17,13,14,12,10,11/E:(11,12,13)(14,15)/F:m/E:m/rA:29nCCCCCCCCCN+N+NNNFFFClHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s5w7;s7d8;s7;s8;s8;s9;s9;s9;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;3.2502,1.8707,0;4.9822,1.8656,0;0,-1,0;2.3856,2.3732,0;4.1177,2.3681,0;3.2472,.8707,0;4.9793,.8656,0;5.8497,2.363,0;1,-1,0;-1,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.8135,.622,0;3.6795,.6194,0;4.5455,.6168,0;5.4115,.6143,0;6.282,2.1117,0;5.8512,2.863,0;2.3871,2.8732,0;4.1191,2.8681,0;

Duplicates DB08478_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p7.sdf

Formula	C₉H₁₁ClF₃N₅
MW	281.67
InChIKey	IGFTZEOFHWPCDL-ICJKKQATNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	4.1077
PSA	125.76
MR	64.2026
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.84157
PM7_Total_Energy_ev	-3831.73333
PM7_Electronic_Energy_ev	-21926.28347
PM7_Dipole_Debye	26.72649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.574
PM7_LUMO_Energy_ev	-9.401
PM7_COSMO_Area_square_ang	267.29
PM7_COSMO_Volue_cubic_ang	287.28
PM7_Electron_Affinity_ev	9.401
PM7_Ionization_Energy_ev	16.574
PM7_Energy_Gap_ev	7.173
PM7_Global_Hardness_ev	3.5865
PM7_Global_Softness_ev	0.27882336539802033
PM7_Chemical_Potential_ev	-12.9875
PM7_Electronigativity_ev	12.9875
PM7_Back_Donation_Energy_ev	-0.896625
PM7_Electrophilicity_ev	23.515287362330962
OPENEYE_Name	[(~{E})-amino-[2-chloro-5-(trifluoromethyl)phenyl]iminio-methyl]-(diaminomethylene)ammonium
SMILES	c1cc(c(cc1C(F)(F)F)[NH+]=C([NH+]=C(N)N)N)Cl
Canonical_SMILES	N/C(=[NH]c1cc(ccc1Cl)C(F)(F)F)/[NH]=C(N)N
InChI	1/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)/p+2/fC9H11ClF3N5/h17-18H,14-16H2/q+2
InChI_3D	1S/C9H11ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3,17-18H,14-16H2/b17-8+
AuxInfo	1/1/N:1,2,3,4,6,5,8,7,9,18,15,16,17,13,14,12,10,11/E:(11,12,13)(14,15)/F:m/E:m/rA:29nCCCCCCCCCN+N+NNNFFFClHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;s4;s5w7;s7d8;s7;s8;s8;s9;s9;s9;s6;s1;s2;s3;s12;s12;s13;s13;s14;s14;s10;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;3.2502,1.8707,0;4.9822,1.8656,0;0,-1,0;2.3856,2.3732,0;4.1177,2.3681,0;3.2472,.8707,0;4.9793,.8656,0;5.8497,2.363,0;1,-1,0;-1,-1,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.8135,.622,0;3.6795,.6194,0;4.5455,.6168,0;5.4115,.6143,0;6.282,2.1117,0;5.8512,2.863,0;2.3871,2.8732,0;4.1191,2.8681,0;
Duplicates	DB08478_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08478_p7.sdf