CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16876_p7 (13174)

Formula C₁₆H₁₈F₃N₇O

MW 381.36

InChIKey YBYYWUUUGCNAHQ-NQDFOODXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 2.01408

PSA 113.61

MR 95.1665

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 285.09678

PM7_Total_Energy_ev -5186.75985

PM7_Electronic_Energy_ev -36902.76587

PM7_Dipole_Debye 29.24856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.029

PM7_LUMO_Energy_ev -7.198

PM7_COSMO_Area_square_ang 379.06

PM7_COSMO_Volue_cubic_ang 422.01

PM7_Electron_Affinity_ev 7.198

PM7_Ionization_Energy_ev 15.029

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -11.1135

PM7_Electronigativity_ev 11.1135

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 15.771917028476567

OPENEYE_Name 5-[[4-[[(2~{S})-morpholin-4-ium-2-yl]methylamino]-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]pyrazine-2-carbonitrile

SMILES C(#N)c1cnc(cn1)Nc2cc(c(c[nH+]2)C(F)(F)F)NCC3C[NH2+]CCO3

Canonical_SMILES N#Cc1cnc(cn1)Nc1[nH+]cc(c(c1)NC[C@H]1C[NH2+]CCO1)C(F)(F)F

InChI 1/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/p+2/fC16H18F3N7O/h21,23,25-26H/q+2

InChI_3D 1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/p+2/t11-/m1/s1

AuxInfo 1/1/N:11,13,2,1,3,12,15,4,5,6,14,7,8,9,10,16,25,26,27,17,21,18,22,19,20,23,24/E:(17,18,19)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNNN+N+NNOFFFHHHHHHHHHHHHHHHHHH/rB:;;;;s1d3;d4;d2s7;s2;s5;;;s11;s12;s14;s7;t1;d5s6;s3d10;s4d9;s11s12;s8s15;s9s10;s13s14;s16;s16;s16;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s21;s22;s23;s20;s21;/rC:-5.204,-.0012,0;-.8675,.4975,0;-3.4669,-.0048,0;.8675,1.5027,0;-3.47,2.0001,0;-4.3373,.4977,0;.8675,.4975,0;;-.8675,1.5027,0;-2.5995,1.4976,0;-3.0776,-4.2555,0;-3.3722,-2.5457,0;-2.087,-4.0848,0;-2.3816,-2.375,0;-.866,-1.5,0;2.3818,-.3797,0;-6.0707,-.5001,0;-4.3346,1.4976,0;-2.5937,.4926,0;0,2.0104,0;-3.7152,-3.485,0;0,-1,0;-1.735,2.0001,0;-1.734,-3.1437,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;-1.3001,.2469,0;-3.4683,-.5048,0;1.3012,1.7514,0;-3.4707,2.5001,0;-3.5121,-4.5029,0;-2.9089,-4.7261,0;-3.3707,-2.0457,0;-3.8644,-2.4578,0;-2.09,-4.5848,0;-1.5953,-4.1755,0;-2.5517,-1.9048,0;-.616,-1.933,0;-1.116,-1.067,0;-4.1474,-3.2337,0;.433,-1.25,0;-1.7365,2.5001,0;0,2.5104,0;-4.0384,-3.8665,0;

Duplicates DB16876_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p7.sdf

Formula	C₁₆H₁₈F₃N₇O
MW	381.36
InChIKey	YBYYWUUUGCNAHQ-NQDFOODXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	2.01408
PSA	113.61
MR	95.1665
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	285.09678
PM7_Total_Energy_ev	-5186.75985
PM7_Electronic_Energy_ev	-36902.76587
PM7_Dipole_Debye	29.24856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.029
PM7_LUMO_Energy_ev	-7.198
PM7_COSMO_Area_square_ang	379.06
PM7_COSMO_Volue_cubic_ang	422.01
PM7_Electron_Affinity_ev	7.198
PM7_Ionization_Energy_ev	15.029
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-11.1135
PM7_Electronigativity_ev	11.1135
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	15.771917028476567
OPENEYE_Name	5-[[4-[[(2~{S})-morpholin-4-ium-2-yl]methylamino]-5-(trifluoromethyl)pyridin-1-ium-2-yl]amino]pyrazine-2-carbonitrile
SMILES	C(#N)c1cnc(cn1)Nc2cc(c(c[nH+]2)C(F)(F)F)NCC3C[NH2+]CCO3
Canonical_SMILES	N#Cc1cnc(cn1)Nc1[nH+]cc(c(c1)NC[C@H]1C[NH2+]CCO1)C(F)(F)F
InChI	1/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/p+2/fC16H18F3N7O/h21,23,25-26H/q+2
InChI_3D	1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/p+2/t11-/m1/s1
AuxInfo	1/1/N:11,13,2,1,3,12,15,4,5,6,14,7,8,9,10,16,25,26,27,17,21,18,22,19,20,23,24/E:(17,18,19)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCNNNN+N+NNOFFFHHHHHHHHHHHHHHHHHH/rB:;;;;s1d3;d4;d2s7;s2;s5;;;s11;s12;s14;s7;t1;d5s6;s3d10;s4d9;s11s12;s8s15;s9s10;s13s14;s16;s16;s16;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s21;s22;s23;s20;s21;/rC:-5.204,-.0012,0;-.8675,.4975,0;-3.4669,-.0048,0;.8675,1.5027,0;-3.47,2.0001,0;-4.3373,.4977,0;.8675,.4975,0;;-.8675,1.5027,0;-2.5995,1.4976,0;-3.0776,-4.2555,0;-3.3722,-2.5457,0;-2.087,-4.0848,0;-2.3816,-2.375,0;-.866,-1.5,0;2.3818,-.3797,0;-6.0707,-.5001,0;-4.3346,1.4976,0;-2.5937,.4926,0;0,2.0104,0;-3.7152,-3.485,0;0,-1,0;-1.735,2.0001,0;-1.734,-3.1437,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;-1.3001,.2469,0;-3.4683,-.5048,0;1.3012,1.7514,0;-3.4707,2.5001,0;-3.5121,-4.5029,0;-2.9089,-4.7261,0;-3.3707,-2.0457,0;-3.8644,-2.4578,0;-2.09,-4.5848,0;-1.5953,-4.1755,0;-2.5517,-1.9048,0;-.616,-1.933,0;-1.116,-1.067,0;-4.1474,-3.2337,0;.433,-1.25,0;-1.7365,2.5001,0;0,2.5104,0;-4.0384,-3.8665,0;
Duplicates	DB16876_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p7.sdf