CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17121_s0_p7_t0 (13358)

Formula C₁₃H₁₈F₃N₅O

MW 317.32

InChIKey NGFUHJWVBKTNOE-OVKWXZMBNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.5817

PSA 88.57

MR 83.0712

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.78979

PM7_Total_Energy_ev -4446.7225

PM7_Electronic_Energy_ev -28318.43809

PM7_Dipole_Debye 26.96606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.232

PM7_LUMO_Energy_ev -8.704

PM7_COSMO_Area_square_ang 324.96

PM7_COSMO_Volue_cubic_ang 348.29

PM7_Electron_Affinity_ev 8.704

PM7_Ionization_Energy_ev 15.232

PM7_Energy_Gap_ev 6.528

PM7_Global_Hardness_ev 3.264

PM7_Global_Softness_ev 0.30637254901960786

PM7_Chemical_Potential_ev -11.968

PM7_Electronigativity_ev 11.968

PM7_Back_Donation_Energy_ev -0.816

PM7_Electrophilicity_ev 21.941333333333333

OPENEYE_Name [[[azaniumylidene(pyrrolidin-1-yl)methyl]amino]-[4-(trifluoromethoxy)anilino]methylene]ammonium

SMILES c1cc(ccc1NC(=[NH2+])NC(=[NH2+])N2CCCC2)OC(F)(F)F

Canonical_SMILES [NH2]=C(Nc1ccc(cc1)OC(F)(F)F)NC(=[NH2])N1CCCC1

InChI 1/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)/p+2/fC13H18F3N5O/h19-20H,17-18H2/q+2

InChI_3D 1S/C13H18F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6,19-20H,1-2,7-8,17-18H2

AuxInfo 1/1/N:9,10,1,2,3,4,11,12,5,6,8,7,13,20,21,22,15,14,17,18,16,19/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)/F:m/E:m/rA:40nCCCCCCCCCCCCCN+N+NNNOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;;d7;d8;s7s11s12;s5s8;s7s8;s6s13;s13;s13;s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s14;s15;/rC:-2.1068,6.7861,0;-.3718,6.7888,0;-2.1083,7.7913,0;-.3733,7.794,0;-1.2385,6.2899,0;-1.2416,8.3003,0;.4993,2.5426,0;-.369,4.0413,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.111,10.549,0;1.3645,3.0439,0;.4962,4.5426,0;.5008,1.5426,0;-1.2358,4.5399,0;-.3675,3.0413,0;-1.2443,10.0503,0;-2.6097,9.6822,0;-1.6124,11.4158,0;-2.9778,11.0477,0;-2.539,6.5348,0;.0613,6.5388,0;-2.5424,8.0394,0;.0601,8.0434,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.3638,3.5439,0;.4955,5.0426,0;-1.6685,4.2893,0;-.8001,2.7906,0;1.7979,2.7946,0;.9296,4.2933,0;

Duplicates DB17121_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p7_t0.sdf

Formula	C₁₃H₁₈F₃N₅O
MW	317.32
InChIKey	NGFUHJWVBKTNOE-OVKWXZMBNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.5817
PSA	88.57
MR	83.0712
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.78979
PM7_Total_Energy_ev	-4446.7225
PM7_Electronic_Energy_ev	-28318.43809
PM7_Dipole_Debye	26.96606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.232
PM7_LUMO_Energy_ev	-8.704
PM7_COSMO_Area_square_ang	324.96
PM7_COSMO_Volue_cubic_ang	348.29
PM7_Electron_Affinity_ev	8.704
PM7_Ionization_Energy_ev	15.232
PM7_Energy_Gap_ev	6.528
PM7_Global_Hardness_ev	3.264
PM7_Global_Softness_ev	0.30637254901960786
PM7_Chemical_Potential_ev	-11.968
PM7_Electronigativity_ev	11.968
PM7_Back_Donation_Energy_ev	-0.816
PM7_Electrophilicity_ev	21.941333333333333
OPENEYE_Name	[[[azaniumylidene(pyrrolidin-1-yl)methyl]amino]-[4-(trifluoromethoxy)anilino]methylene]ammonium
SMILES	c1cc(ccc1NC(=[NH2+])NC(=[NH2+])N2CCCC2)OC(F)(F)F
Canonical_SMILES	[NH2]=C(Nc1ccc(cc1)OC(F)(F)F)NC(=[NH2])N1CCCC1
InChI	1/C13H16F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6H,1-2,7-8H2,(H4,17,18,19,20)/p+2/fC13H18F3N5O/h19-20H,17-18H2/q+2
InChI_3D	1S/C13H18F3N5O/c14-13(15,16)22-10-5-3-9(4-6-10)19-11(17)20-12(18)21-7-1-2-8-21/h3-6,19-20H,1-2,7-8,17-18H2
AuxInfo	1/1/N:9,10,1,2,3,4,11,12,5,6,8,7,13,20,21,22,15,14,17,18,16,19/E:(1,2)(3,4)(5,6)(7,8)(14,15,16)/F:m/E:m/rA:40nCCCCCCCCCCCCCN+N+NNNOFFFHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s10;;d7;d8;s7s11s12;s5s8;s7s8;s6s13;s13;s13;s13;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s14;s15;s17;s18;s14;s15;/rC:-2.1068,6.7861,0;-.3718,6.7888,0;-2.1083,7.7913,0;-.3733,7.794,0;-1.2385,6.2899,0;-1.2416,8.3003,0;.4993,2.5426,0;-.369,4.0413,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.111,10.549,0;1.3645,3.0439,0;.4962,4.5426,0;.5008,1.5426,0;-1.2358,4.5399,0;-.3675,3.0413,0;-1.2443,10.0503,0;-2.6097,9.6822,0;-1.6124,11.4158,0;-2.9778,11.0477,0;-2.539,6.5348,0;.0613,6.5388,0;-2.5424,8.0394,0;.0601,8.0434,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.3638,3.5439,0;.4955,5.0426,0;-1.6685,4.2893,0;-.8001,2.7906,0;1.7979,2.7946,0;.9296,4.2933,0;
Duplicates	DB17121_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17121_s0_p7_t0.sdf