CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12270 (10022)

Formula C₂₂H₂₆FN₃O₂

MW 383.47

InChIKey KKYABQBFGDZVNQ-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.646

PSA 71.09

MR 107.057

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.91823

PM7_Total_Energy_ev -4667.99406

PM7_Electronic_Energy_ev -36784.77197

PM7_Dipole_Debye 4.45118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.718

PM7_LUMO_Energy_ev -1.164

PM7_COSMO_Area_square_ang 421.51

PM7_COSMO_Volue_cubic_ang 477.29

PM7_Electron_Affinity_ev 1.164

PM7_Ionization_Energy_ev 9.718

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -5.441

PM7_Electronigativity_ev 5.441

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 3.46089326630816

OPENEYE_Name 6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methyl-phenyl]-~{N}-(2,2-dimethylpropyl)pyridine-3-carboxamide

SMILES c1cc(ncc1C(=O)NCC(C)(C)C)c2cc(cc(c2C)F)C(=O)NC3CC3

Canonical_SMILES O=C(c1ccc(nc1)c1cc(cc(c1C)F)C(=O)NC1CC1)NCC(C)(C)C

InChI 1/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)/f/h25-26H

InChI_3D 1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)

AuxInfo 1/1/N:17,18,19,20,1,14,15,2,3,4,5,21,9,7,8,16,6,10,11,12,13,22,28,23,25,24,26,27/E:(2,3,4)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d5;s3d4;s6;s4d9;s2s6;s7;s8;;s14;s14s15;s9;;;;;s18s19s20s21;s5d11;s13s16;s12s21;d12;d13;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:;-.8675,.4975,0;-2.6003,1.4988,0;-3.4744,2.9977,0;.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-3.47,1.9925,0;-1.7394,3.0053,0;-2.6091,3.5092,0;-.8675,1.5027,0;1.7328,-.0038,0;-4.3331,1.4874,0;-6.7141,2.2405,0;-7.051,1.299,0;-6.0651,1.4773,0;-.8741,3.5066,0;5.1954,-1.0088,0;3.8289,-1.3728,0;4.8314,.3578,0;3.4648,-.0063,0;4.3301,-.5075,0;0,2.0104,0;-5.202,1.9824,0;2.5995,.495,0;1.7313,-1.0038,0;-4.3272,.4875,0;-2.6136,4.5092,0;0,-.5,0;-1.3001,.2469,0;-2.5981,.9988,0;-3.9092,3.2445,0;1.3012,1.7514,0;-7.1486,2.488,0;-6.3951,2.6256,0;-7.0486,.799,0;-7.5438,1.3833,0;-5.8917,1.0083,0;-.6235,3.0739,0;-1.1248,3.9392,0;-.4415,3.7572,0;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;3.3962,-1.1222,0;4.2615,-1.6235,0;3.5783,-1.8055,0;4.3988,.6084,0;5.082,.7904,0;5.2641,.1071,0;3.2142,-.4389,0;3.7155,.4264,0;-5.2049,2.4824,0;2.6003,.995,0;

Duplicates DB12270

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12270.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12270.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12270.sdf

Formula	C₂₂H₂₆FN₃O₂
MW	383.47
InChIKey	KKYABQBFGDZVNQ-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.646
PSA	71.09
MR	107.057
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.91823
PM7_Total_Energy_ev	-4667.99406
PM7_Electronic_Energy_ev	-36784.77197
PM7_Dipole_Debye	4.45118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.718
PM7_LUMO_Energy_ev	-1.164
PM7_COSMO_Area_square_ang	421.51
PM7_COSMO_Volue_cubic_ang	477.29
PM7_Electron_Affinity_ev	1.164
PM7_Ionization_Energy_ev	9.718
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-5.441
PM7_Electronigativity_ev	5.441
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	3.46089326630816
OPENEYE_Name	6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methyl-phenyl]-~{N}-(2,2-dimethylpropyl)pyridine-3-carboxamide
SMILES	c1cc(ncc1C(=O)NCC(C)(C)C)c2cc(cc(c2C)F)C(=O)NC3CC3
Canonical_SMILES	O=C(c1ccc(nc1)c1cc(cc(c1C)F)C(=O)NC1CC1)NCC(C)(C)C
InChI	1/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)/f/h25-26H
InChI_3D	1S/C22H26FN3O2/c1-13-17(9-15(10-18(13)23)21(28)26-16-6-7-16)19-8-5-14(11-24-19)20(27)25-12-22(2,3)4/h5,8-11,16H,6-7,12H2,1-4H3,(H,25,27)(H,26,28)
AuxInfo	1/1/N:17,18,19,20,1,14,15,2,3,4,5,21,9,7,8,16,6,10,11,12,13,22,28,23,25,24,26,27/E:(2,3,4)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d5;s3d4;s6;s4d9;s2s6;s7;s8;;s14;s14s15;s9;;;;;s18s19s20s21;s5d11;s13s16;s12s21;d12;d13;s10;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s24;s25;/rC:;-.8675,.4975,0;-2.6003,1.4988,0;-3.4744,2.9977,0;.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-3.47,1.9925,0;-1.7394,3.0053,0;-2.6091,3.5092,0;-.8675,1.5027,0;1.7328,-.0038,0;-4.3331,1.4874,0;-6.7141,2.2405,0;-7.051,1.299,0;-6.0651,1.4773,0;-.8741,3.5066,0;5.1954,-1.0088,0;3.8289,-1.3728,0;4.8314,.3578,0;3.4648,-.0063,0;4.3301,-.5075,0;0,2.0104,0;-5.202,1.9824,0;2.5995,.495,0;1.7313,-1.0038,0;-4.3272,.4875,0;-2.6136,4.5092,0;0,-.5,0;-1.3001,.2469,0;-2.5981,.9988,0;-3.9092,3.2445,0;1.3012,1.7514,0;-7.1486,2.488,0;-6.3951,2.6256,0;-7.0486,.799,0;-7.5438,1.3833,0;-5.8917,1.0083,0;-.6235,3.0739,0;-1.1248,3.9392,0;-.4415,3.7572,0;5.4461,-.5761,0;4.9448,-1.4414,0;5.6281,-1.2594,0;3.3962,-1.1222,0;4.2615,-1.6235,0;3.5783,-1.8055,0;4.3988,.6084,0;5.082,.7904,0;5.2641,.1071,0;3.2142,-.4389,0;3.7155,.4264,0;-5.2049,2.4824,0;2.6003,.995,0;
Duplicates	DB12270
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12270.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12270.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12270.sdf