CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14822 (12048)

Formula C₂₆H₂₄FN₃O₃S

MW 477.55

InChIKey ZJXIUGNEAIHSBI-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 5.7573

PSA 103.68

MR 133.69

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.42047

PM7_Total_Energy_ev -5603.39612

PM7_Electronic_Energy_ev -53418.34304

PM7_Dipole_Debye 3.76893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 406.88

PM7_COSMO_Volue_cubic_ang 559.89

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.1646942595673875

OPENEYE_Name ~{N}-[[(2~{S})-1-[5-(4-fluorophenyl)-2-methyl-thiazole-4-carbonyl]-2-piperidyl]methyl]benzofuran-4-carboxamide

SMILES c1cc(c2ccoc2c1)C(=O)NCC3CCCCN3C(=O)c4c(sc(n4)C)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)c1sc(nc1C(=O)N1CCCC[C@H]1CNC(=O)c1cccc2c1cco2)C

InChI 1/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1

AuxInfo 1/1/N:25,20,21,1,22,4,5,2,3,6,7,8,23,9,26,17,11,14,24,10,12,13,16,15,18,19,33,29,27,28,30,31,32,34/E:(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;d8;s8;s2d3;s4d10;d5s10;s6d7;s11;d15;;s12;s16;;s20;s20;s21;s22;s17;s24;s16d17;s19s23s24;s18s26;d18;d19;s9s13;s14;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s29;/rC:3.958,.4931,0;1.2803,6.1101,0;.1215,7.4015,0;3.3149,1.2664,0;4.9502,.6574,0;2.0284,6.7815,0;.8697,8.0728,0;5.1863,3.229,0;6.1625,2.9811,0;4.6489,2.3773,0;.3306,6.4236,0;3.664,2.2042,0;5.2928,1.603,0;1.8269,7.7662,0;-.9719,5.2548,0;-.866,4.2604,0;-2.4523,4.598,0;2.5444,3.5492,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4469,4.4935,0;1.2132,2.441,0;-1.7814,3.8543,0;0,2.0104,0;1.5589,3.3794,0;2.8901,4.4875,0;.866,4.2604,0;6.2281,1.9762,0;2.5712,8.4341,0;-1.9493,5.4674,0;3.7835,.0245,0;1.3827,5.6207,0;-.3539,7.5561,0;2.822,1.1825,0;5.2698,.273,0;2.5032,6.6248,0;.7651,8.5618,0;5.0011,3.6935,0;6.547,3.3007,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.4991,4.9908,0;-3.3946,3.9962,0;-3.9441,4.4412,0;1.6824,2.2682,0;.744,2.6139,0;1.239,3.7637,0;

Duplicates DB14822

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14822.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14822.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14822.sdf

Formula	C₂₆H₂₄FN₃O₃S
MW	477.55
InChIKey	ZJXIUGNEAIHSBI-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	5.7573
PSA	103.68
MR	133.69
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.42047
PM7_Total_Energy_ev	-5603.39612
PM7_Electronic_Energy_ev	-53418.34304
PM7_Dipole_Debye	3.76893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	406.88
PM7_COSMO_Volue_cubic_ang	559.89
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.1646942595673875
OPENEYE_Name	~{N}-[[(2~{S})-1-[5-(4-fluorophenyl)-2-methyl-thiazole-4-carbonyl]-2-piperidyl]methyl]benzofuran-4-carboxamide
SMILES	c1cc(c2ccoc2c1)C(=O)NCC3CCCCN3C(=O)c4c(sc(n4)C)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)c1sc(nc1C(=O)N1CCCC[C@H]1CNC(=O)c1cccc2c1cco2)C
InChI	1/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1
AuxInfo	1/1/N:25,20,21,1,22,4,5,2,3,6,7,8,23,9,26,17,11,14,24,10,12,13,16,15,18,19,33,29,27,28,30,31,32,34/E:(8,9)(10,11)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;d8;s8;s2d3;s4d10;d5s10;s6d7;s11;d15;;s12;s16;;s20;s20;s21;s22;s17;s24;s16d17;s19s23s24;s18s26;d18;d19;s9s13;s14;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s29;/rC:3.958,.4931,0;1.2803,6.1101,0;.1215,7.4015,0;3.3149,1.2664,0;4.9502,.6574,0;2.0284,6.7815,0;.8697,8.0728,0;5.1863,3.229,0;6.1625,2.9811,0;4.6489,2.3773,0;.3306,6.4236,0;3.664,2.2042,0;5.2928,1.603,0;1.8269,7.7662,0;-.9719,5.2548,0;-.866,4.2604,0;-2.4523,4.598,0;2.5444,3.5492,0;0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4469,4.4935,0;1.2132,2.441,0;-1.7814,3.8543,0;0,2.0104,0;1.5589,3.3794,0;2.8901,4.4875,0;.866,4.2604,0;6.2281,1.9762,0;2.5712,8.4341,0;-1.9493,5.4674,0;3.7835,.0245,0;1.3827,5.6207,0;-.3539,7.5561,0;2.822,1.1825,0;5.2698,.273,0;2.5032,6.6248,0;.7651,8.5618,0;5.0011,3.6935,0;6.547,3.3007,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.4991,4.9908,0;-3.3946,3.9962,0;-3.9441,4.4412,0;1.6824,2.2682,0;.744,2.6139,0;1.239,3.7637,0;
Duplicates	DB14822
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14822.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14822.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14822.sdf