CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07970 (7482)

Formula C₂₁H₁₇F₃N₄O₂

MW 414.39

InChIKey SAAYRHKJHDIDPH-JTVQFFFUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 5.3499

PSA 97.11

MR 106.058

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.78663

PM7_Total_Energy_ev -5541.92834

PM7_Electronic_Energy_ev -41812.28181

PM7_Dipole_Debye 6.23778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 396.45

PM7_COSMO_Volue_cubic_ang 464.64

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 3.215731076863051

OPENEYE_Name 5-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide

SMILES c1cc(cc(c1)NC(=O)c2ccc(c(c2)Nc3cc(cnc3)C(=O)N)C)C(F)(F)F

Canonical_SMILES O=C(c1ccc(c(c1)Nc1cncc(c1)C(=O)N)C)Nc1cccc(c1)C(F)(F)F

InChI 1/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)/f/h28H,25H2

InChI_3D 1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)

AuxInfo 1/1/N:20,1,3,5,4,2,7,6,8,9,10,14,11,12,13,15,16,17,19,18,21,28,29,30,23,22,24,25,27,26/E:(22,23,24)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;s2d6;d7s9;s3d8;s4;d5s8;s7d10;s6d14;s11;s12;s14;s13;d9s10;s19;s16s17;s15s18;d18;d19;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s23;s23;s24;s25;/rC:-2.6154,-5.2706,0;1.7273,-3.7642,0;-2.6125,-6.2706,0;2.5956,-3.2679,0;-1.7449,-4.768,0;.862,-2.2602,0;;-.8774,-6.2705,0;-.8675,1.5027,0;.8675,1.5027,0;.8606,-3.2654,0;-.8675,.4975,0;-1.7479,-6.7731,0;2.597,-2.2627,0;-.8715,-5.2654,0;.8675,.4975,0;1.7303,-1.7538,0;-.0055,-3.7654,0;-1.7328,-.0038,0;3.4652,-1.7665,0;-1.7494,-7.7731,0;0,2.0104,0;-1.7313,-1.0038,0;1.7328,-.0038,0;-.0055,-4.7654,0;-.8715,-3.2654,0;-2.5995,.495,0;-.7494,-7.7746,0;-2.7494,-7.7717,0;-1.7508,-8.7731,0;-3.0488,-5.0212,0;1.7266,-4.2642,0;-3.0456,-6.5206,0;3.0279,-3.5192,0;-1.7464,-4.268,0;.4286,-2.0108,0;0,-.5,0;-.4451,-6.5218,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7133,-2.2006,0;3.2172,-1.3324,0;3.8994,-1.5184,0;-1.298,-1.2531,0;-2.164,-1.2544,0;2.1662,.2456,0;.4276,-5.0154,0;

Duplicates DB07970

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07970.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07970.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07970.sdf

Formula	C₂₁H₁₇F₃N₄O₂
MW	414.39
InChIKey	SAAYRHKJHDIDPH-JTVQFFFUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	5.3499
PSA	97.11
MR	106.058
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.78663
PM7_Total_Energy_ev	-5541.92834
PM7_Electronic_Energy_ev	-41812.28181
PM7_Dipole_Debye	6.23778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	396.45
PM7_COSMO_Volue_cubic_ang	464.64
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	3.215731076863051
OPENEYE_Name	5-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc(c(c2)Nc3cc(cnc3)C(=O)N)C)C(F)(F)F
Canonical_SMILES	O=C(c1ccc(c(c1)Nc1cncc(c1)C(=O)N)C)Nc1cccc(c1)C(F)(F)F
InChI	1/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)/f/h28H,25H2
InChI_3D	1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30)
AuxInfo	1/1/N:20,1,3,5,4,2,7,6,8,9,10,14,11,12,13,15,16,17,19,18,21,28,29,30,23,22,24,25,27,26/E:(22,23,24)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;;;s2d6;d7s9;s3d8;s4;d5s8;s7d10;s6d14;s11;s12;s14;s13;d9s10;s19;s16s17;s15s18;d18;d19;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s23;s23;s24;s25;/rC:-2.6154,-5.2706,0;1.7273,-3.7642,0;-2.6125,-6.2706,0;2.5956,-3.2679,0;-1.7449,-4.768,0;.862,-2.2602,0;;-.8774,-6.2705,0;-.8675,1.5027,0;.8675,1.5027,0;.8606,-3.2654,0;-.8675,.4975,0;-1.7479,-6.7731,0;2.597,-2.2627,0;-.8715,-5.2654,0;.8675,.4975,0;1.7303,-1.7538,0;-.0055,-3.7654,0;-1.7328,-.0038,0;3.4652,-1.7665,0;-1.7494,-7.7731,0;0,2.0104,0;-1.7313,-1.0038,0;1.7328,-.0038,0;-.0055,-4.7654,0;-.8715,-3.2654,0;-2.5995,.495,0;-.7494,-7.7746,0;-2.7494,-7.7717,0;-1.7508,-8.7731,0;-3.0488,-5.0212,0;1.7266,-4.2642,0;-3.0456,-6.5206,0;3.0279,-3.5192,0;-1.7464,-4.268,0;.4286,-2.0108,0;0,-.5,0;-.4451,-6.5218,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7133,-2.2006,0;3.2172,-1.3324,0;3.8994,-1.5184,0;-1.298,-1.2531,0;-2.164,-1.2544,0;2.1662,.2456,0;.4276,-5.0154,0;
Duplicates	DB07970
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07970.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07970.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07970.sdf