CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16876_p0 (13173)

Formula C₁₆H₁₆F₃N₇O

MW 379.35

InChIKey YBYYWUUUGCNAHQ-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP 2.38078

PSA 107.78

MR 93.3091

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.96727

PM7_Total_Energy_ev -5175.03198

PM7_Electronic_Energy_ev -35860.41324

PM7_Dipole_Debye 9.88012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 377.19

PM7_COSMO_Volue_cubic_ang 417.61

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 7.933

PM7_Global_Hardness_ev 3.9665

PM7_Global_Softness_ev 0.25211143325349805

PM7_Chemical_Potential_ev -5.5035

PM7_Electronigativity_ev 5.5035

PM7_Back_Donation_Energy_ev -0.991625

PM7_Electrophilicity_ev 3.8180401172318166

OPENEYE_Name 5-[[4-[[(2~{R})-morpholin-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridyl]amino]pyrazine-2-carbonitrile

SMILES C(#N)c1cnc(cn1)Nc2cc(c(cn2)C(F)(F)F)NCC3CNCCO3

Canonical_SMILES N#Cc1cnc(cn1)Nc1ncc(c(c1)NC[C@H]1CNCCO1)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)/f/h23,26H

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)/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:43cCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHH/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;/rC:-1.7337,6.0051,0;-.8675,.4975,0;-2.6054,4.5025,0;.8675,1.5027,0;-.8675,3.5027,0;-1.735,5.0051,0;.8675,.4975,0;;-.8675,1.5027,0;-1.7379,3.0001,0;-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;-1.7324,7.0051,0;-.8704,4.5027,0;-2.6112,3.4975,0;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;-3.0377,4.7537,0;1.3012,1.7514,0;-.4342,3.2534,0;-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;-4.2079,-3.5699,0;.433,-1.25,0;-2.1673,1.7489,0;

Duplicates DB16876_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p0.sdf

Formula	C₁₆H₁₆F₃N₇O
MW	379.35
InChIKey	YBYYWUUUGCNAHQ-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	2.38078
PSA	107.78
MR	93.3091
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.96727
PM7_Total_Energy_ev	-5175.03198
PM7_Electronic_Energy_ev	-35860.41324
PM7_Dipole_Debye	9.88012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	377.19
PM7_COSMO_Volue_cubic_ang	417.61
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	7.933
PM7_Global_Hardness_ev	3.9665
PM7_Global_Softness_ev	0.25211143325349805
PM7_Chemical_Potential_ev	-5.5035
PM7_Electronigativity_ev	5.5035
PM7_Back_Donation_Energy_ev	-0.991625
PM7_Electrophilicity_ev	3.8180401172318166
OPENEYE_Name	5-[[4-[[(2~{R})-morpholin-2-yl]methylamino]-5-(trifluoromethyl)-2-pyridyl]amino]pyrazine-2-carbonitrile
SMILES	C(#N)c1cnc(cn1)Nc2cc(c(cn2)C(F)(F)F)NCC3CNCCO3
Canonical_SMILES	N#Cc1cnc(cn1)Nc1ncc(c(c1)NC[C@H]1CNCCO1)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)/f/h23,26H
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)/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:43cCCCCCCCCCCCCCCCCNNNNNNNOFFFHHHHHHHHHHHHHHHH/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;/rC:-1.7337,6.0051,0;-.8675,.4975,0;-2.6054,4.5025,0;.8675,1.5027,0;-.8675,3.5027,0;-1.735,5.0051,0;.8675,.4975,0;;-.8675,1.5027,0;-1.7379,3.0001,0;-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;-1.7324,7.0051,0;-.8704,4.5027,0;-2.6112,3.4975,0;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;-3.0377,4.7537,0;1.3012,1.7514,0;-.4342,3.2534,0;-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;-4.2079,-3.5699,0;.433,-1.25,0;-2.1673,1.7489,0;
Duplicates	DB16876_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16876_p0.sdf