CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15450 (12475)

Formula C₂₆H₂₁FN₂O₃

MW 428.46

InChIKey BXNMZRPTQFVRFA-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 5.4757

PSA 70.5

MR 120.339

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.31557

PM7_Total_Energy_ev -5200.15011

PM7_Electronic_Energy_ev -44172.30471

PM7_Dipole_Debye 3.8147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.418

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 415.69

PM7_COSMO_Volue_cubic_ang 503.51

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 9.418

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -5.377

PM7_Electronigativity_ev 5.377

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 3.5773483048750307

OPENEYE_Name 3-[[[(1~{R})-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid

SMILES c1ccc2c(c1)cc(cn2)C(=O)N(Cc3cccc(c3)C(=O)O)C(c4ccc(cc4)F)C

Canonical_SMILES Fc1ccc(cc1)[C@H](N(C(=O)c1cnc2c(c1)cccc2)Cc1cccc(c1)C(=O)O)C

InChI 1/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)/t17-/m1/s1

AuxInfo 1/1/N:24,1,2,3,6,4,5,9,7,8,10,11,13,12,14,25,26,19,18,15,16,17,21,20,22,23,32,27,28,29,30,31/E:(9,10)(11,12)(31,32)/F:24,1,2,3,6,4,5,9,7,8,10,11,13,12,14,25,26,19,18,15,16,17,21,20,22,23,32,27,28,29,31,30/E:(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;;;d4s12;s5d13;d12s14;s7d8;d6s13;d9s15;s10d11;s17;s16;;s19;s18s24;d14s20;s22s25s26;d22;d23;s23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s26;s31;/rC:;0,1.0089,0;6.7513,3.8623,0;.8707,-.4993,0;5.8866,4.3647,0;6.7457,2.8571,0;9.1011,-1.2863,0;8.2252,-2.784,0;.8707,1.5185,0;9.9688,-1.7938,0;9.0929,-3.2915,0;2.6039,-.5053,0;5.0107,2.8669,0;3.4848,1.0014,0;1.7371,0,0;5.0164,3.872,0;3.4805,-.0073,0;8.2337,-1.784,0;5.8754,2.3543,0;1.7414,1.0089,0;9.9691,-2.799,0;4.9911,-.8908,0;4.1539,4.3781,0;6.2183,-1.7637,0;5.8655,.6043,0;6.7231,-.9005,0;2.6125,1.5125,0;5.8599,-.3957,0;4.9855,-1.8908,0;4.161,5.3781,0;3.2844,3.8843,0;10.8323,-3.3038,0;-.4326,-.2506,0;-.4338,1.2576,0;7.1854,4.1105,0;.8712,-.9993,0;5.8895,4.8647,0;7.178,2.606,0;9.1032,-.7863,0;7.7905,-3.0309,0;.8707,2.0185,0;10.4025,-1.545,0;9.0886,-3.7915,0;2.6011,-1.0053,0;4.5756,2.6206,0;3.9191,1.2491,0;5.7867,-1.5113,0;6.6499,-2.0161,0;5.9659,-2.1953,0;6.3655,.6015,0;5.3655,.6071,0;6.9756,-.4689,0;2.8531,4.1373,0;

Duplicates DB15450

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15450.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15450.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15450.sdf

Formula	C₂₆H₂₁FN₂O₃
MW	428.46
InChIKey	BXNMZRPTQFVRFA-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	5.4757
PSA	70.5
MR	120.339
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.31557
PM7_Total_Energy_ev	-5200.15011
PM7_Electronic_Energy_ev	-44172.30471
PM7_Dipole_Debye	3.8147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.418
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	415.69
PM7_COSMO_Volue_cubic_ang	503.51
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	9.418
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-5.377
PM7_Electronigativity_ev	5.377
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	3.5773483048750307
OPENEYE_Name	3-[[[(1~{R})-1-(4-fluorophenyl)ethyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
SMILES	c1ccc2c(c1)cc(cn2)C(=O)N(Cc3cccc(c3)C(=O)O)C(c4ccc(cc4)F)C
Canonical_SMILES	Fc1ccc(cc1)[C@H](N(C(=O)c1cnc2c(c1)cccc2)Cc1cccc(c1)C(=O)O)C
InChI	1/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H21FN2O3/c1-17(19-9-11-23(27)12-10-19)29(16-18-5-4-7-21(13-18)26(31)32)25(30)22-14-20-6-2-3-8-24(20)28-15-22/h2-15,17H,16H2,1H3,(H,31,32)/t17-/m1/s1
AuxInfo	1/1/N:24,1,2,3,6,4,5,9,7,8,10,11,13,12,14,25,26,19,18,15,16,17,21,20,22,23,32,27,28,29,30,31/E:(9,10)(11,12)(31,32)/F:24,1,2,3,6,4,5,9,7,8,10,11,13,12,14,25,26,19,18,15,16,17,21,20,22,23,32,27,28,29,31,30/E:(9,10)(11,12)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;;;s2;d7;s8;;;;d4s12;s5d13;d12s14;s7d8;d6s13;d9s15;s10d11;s17;s16;;s19;s18s24;d14s20;s22s25s26;d22;d23;s23;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s24;s25;s25;s26;s31;/rC:;0,1.0089,0;6.7513,3.8623,0;.8707,-.4993,0;5.8866,4.3647,0;6.7457,2.8571,0;9.1011,-1.2863,0;8.2252,-2.784,0;.8707,1.5185,0;9.9688,-1.7938,0;9.0929,-3.2915,0;2.6039,-.5053,0;5.0107,2.8669,0;3.4848,1.0014,0;1.7371,0,0;5.0164,3.872,0;3.4805,-.0073,0;8.2337,-1.784,0;5.8754,2.3543,0;1.7414,1.0089,0;9.9691,-2.799,0;4.9911,-.8908,0;4.1539,4.3781,0;6.2183,-1.7637,0;5.8655,.6043,0;6.7231,-.9005,0;2.6125,1.5125,0;5.8599,-.3957,0;4.9855,-1.8908,0;4.161,5.3781,0;3.2844,3.8843,0;10.8323,-3.3038,0;-.4326,-.2506,0;-.4338,1.2576,0;7.1854,4.1105,0;.8712,-.9993,0;5.8895,4.8647,0;7.178,2.606,0;9.1032,-.7863,0;7.7905,-3.0309,0;.8707,2.0185,0;10.4025,-1.545,0;9.0886,-3.7915,0;2.6011,-1.0053,0;4.5756,2.6206,0;3.9191,1.2491,0;5.7867,-1.5113,0;6.6499,-2.0161,0;5.9659,-2.1953,0;6.3655,.6015,0;5.3655,.6071,0;6.9756,-.4689,0;2.8531,4.1373,0;
Duplicates	DB15450
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15450.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15450.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15450.sdf