CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16321 (12998)

Formula C₂₃H₂₇FN₂O₄

MW 414.48

InChIKey JIYXOJFSPOFZPY-HIVOMVAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.8147

PSA 88.4

MR 112.682

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.99785

PM7_Total_Energy_ev -5210.02719

PM7_Electronic_Energy_ev -44425.6108

PM7_Dipole_Debye 6.78961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 413.89

PM7_COSMO_Volue_cubic_ang 489.71

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.9184086492890997

OPENEYE_Name 1-[[6-ethyl-1-[(4-fluorophenyl)methyl]-5-methyl-2-oxo-pyridine-3-carbonyl]amino]cyclohexanecarboxylic acid

SMILES c1cc(ccc1Cn2c(c(cc(c2=O)C(=O)NC3(CCCCC3)C(=O)O)C)CC)F

Canonical_SMILES CCc1c(C)cc(c(=O)n1Cc1ccc(cc1)F)C(=O)NC1(CCCCC1)C(=O)O

InChI 1/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)/f/h25,29H

InChI_3D 1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)

AuxInfo 1/1/N:21,20,23,14,15,16,1,2,3,4,17,18,7,22,9,5,6,8,10,12,11,13,19,30,25,24,27,26,28,29/E:(5,6)(7,8)(9,10)(11,12)(29,30)/F:21,20,23,14,15,16,1,2,3,4,17,18,7,22,9,5,6,8,10,12,11,13,19,30,25,24,27,26,29,28/E:(5,6)(7,8)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;s8;s8;;;s14;s14;s15;s16;s13s17s18;s9;;s5;s10s21;s10s11s22;s12s19;d11;d12;d13;s13;s6;s1;s2;s3;s4;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s29;/rC:-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,4.0104,0;0,6.0208,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.7328,-.0038,0;-2.1241,-3.2243,0;-5.2253,-1.5308,0;-4.8865,-2.4717,0;-4.5843,-.7632,0;-3.8966,-2.6468,0;-3.5945,-.9383,0;-3.2456,-1.881,0;1.7328,-.0038,0;2.6025,2.4976,0;0,3.0104,0;1.735,2.0001,0;0,2.0104,0;-1.7313,-1.0038,0;-1.735,2.0001,0;-2.5995,.495,0;-1.1388,-3.0531,0;-2.4684,-4.1632,0;0,7.0208,0;-1.3001,4.2573,0;1.3002,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;0,-.5,0;-5.5469,-1.148,0;-5.6587,-1.7802,0;-5.3791,-2.5573,0;-4.8872,-2.9717,0;-4.4135,-.2933,0;-5.0177,-.5138,0;-4.0688,-3.1162,0;-3.4647,-2.8987,0;-3.1024,-.8498,0;-3.5952,-.4383,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;.5,3.0104,0;-.5,3.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;-1.298,-1.2531,0;-2.148,-4.547,0;

Duplicates DB16321

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16321.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16321.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16321.sdf

Formula	C₂₃H₂₇FN₂O₄
MW	414.48
InChIKey	JIYXOJFSPOFZPY-HIVOMVAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.8147
PSA	88.4
MR	112.682
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.99785
PM7_Total_Energy_ev	-5210.02719
PM7_Electronic_Energy_ev	-44425.6108
PM7_Dipole_Debye	6.78961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	413.89
PM7_COSMO_Volue_cubic_ang	489.71
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.9184086492890997
OPENEYE_Name	1-[[6-ethyl-1-[(4-fluorophenyl)methyl]-5-methyl-2-oxo-pyridine-3-carbonyl]amino]cyclohexanecarboxylic acid
SMILES	c1cc(ccc1Cn2c(c(cc(c2=O)C(=O)NC3(CCCCC3)C(=O)O)C)CC)F
Canonical_SMILES	CCc1c(C)cc(c(=O)n1Cc1ccc(cc1)F)C(=O)NC1(CCCCC1)C(=O)O
InChI	1/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)/f/h25,29H
InChI_3D	1S/C23H27FN2O4/c1-3-19-15(2)13-18(20(27)25-23(22(29)30)11-5-4-6-12-23)21(28)26(19)14-16-7-9-17(24)10-8-16/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,25,27)(H,29,30)
AuxInfo	1/1/N:21,20,23,14,15,16,1,2,3,4,17,18,7,22,9,5,6,8,10,12,11,13,19,30,25,24,27,26,28,29/E:(5,6)(7,8)(9,10)(11,12)(29,30)/F:21,20,23,14,15,16,1,2,3,4,17,18,7,22,9,5,6,8,10,12,11,13,19,30,25,24,27,26,29,28/E:(5,6)(7,8)(9,10)(11,12)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;d9;s8;s8;;;s14;s14;s15;s16;s13s17s18;s9;;s5;s10s21;s10s11s22;s12s19;d11;d12;d13;s13;s6;s1;s2;s3;s4;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;s29;/rC:-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,4.0104,0;0,6.0208,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.7328,-.0038,0;-2.1241,-3.2243,0;-5.2253,-1.5308,0;-4.8865,-2.4717,0;-4.5843,-.7632,0;-3.8966,-2.6468,0;-3.5945,-.9383,0;-3.2456,-1.881,0;1.7328,-.0038,0;2.6025,2.4976,0;0,3.0104,0;1.735,2.0001,0;0,2.0104,0;-1.7313,-1.0038,0;-1.735,2.0001,0;-2.5995,.495,0;-1.1388,-3.0531,0;-2.4684,-4.1632,0;0,7.0208,0;-1.3001,4.2573,0;1.3002,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;0,-.5,0;-5.5469,-1.148,0;-5.6587,-1.7802,0;-5.3791,-2.5573,0;-4.8872,-2.9717,0;-4.4135,-.2933,0;-5.0177,-.5138,0;-4.0688,-3.1162,0;-3.4647,-2.8987,0;-3.1024,-.8498,0;-3.5952,-.4383,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;2.8512,2.0638,0;2.3538,2.9313,0;3.0362,2.7463,0;.5,3.0104,0;-.5,3.0104,0;1.9837,1.5664,0;1.4863,2.4339,0;-1.298,-1.2531,0;-2.148,-4.547,0;
Duplicates	DB16321
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16321.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16321.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16321.sdf