CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11692 (9396)

Formula C₂₆H₂₅N₃O₃S

MW 459.56

InChIKey QYTBBBAHNIWFOD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 6.6991

PSA 96.54

MR 132.546

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.88691

PM7_Total_Energy_ev -5151.34993

PM7_Electronic_Energy_ev -49323.3213

PM7_Dipole_Debye 5.72972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -1.441

PM7_COSMO_Area_square_ang 424.34

PM7_COSMO_Volue_cubic_ang 539.14

PM7_Electron_Affinity_ev 1.441

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -5.329

PM7_Electronigativity_ev 5.329

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.6520371656378603

OPENEYE_Name 3-(methanesulfonamido)-2-phenyl-~{N}-[(1~{S})-1-phenylpropyl]quinoline-4-carboxamide

SMILES c1ccc(cc1)c2c(c(c3ccccc3n2)C(=O)NC(c4ccccc4)CC)NS(=O)(=O)C

Canonical_SMILES CC[C@@H](c1ccccc1)NC(=O)c1c(NS(=O)(=O)C)c(nc2c1cccc2)c1ccccc1

InChI 1/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/f/h28H

InChI_3D 1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1

AuxInfo 1/1/N:23,24,25,2,1,6,7,4,5,3,8,12,13,10,11,9,14,18,16,15,26,19,17,21,20,22,27,29,28,30,31,32,33/E:(6,7)(8,9)(12,13)(14,15)(31,32)/F:m/E:m/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;s15;d12s13;d14s15;d17;s16s20;s17;;;s23;s18s25;s19d21;s20;s22s26;d22;;;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;s25;s25;s26;s28;s29;/rC:6.7514,2.8642,0;3.4308,-7.5204,0;;6.749,1.8642,0;5.8895,3.3713,0;4.3011,-7.0278,0;2.5661,-7.0181,0;0,1.0089,0;.8707,-.4993,0;5.8758,1.3662,0;5.0163,2.8734,0;4.3067,-6.0226,0;2.5717,-6.0129,0;.8707,1.5185,0;1.7371,0,0;5.005,1.8683,0;2.6039,-.5053,0;3.442,-5.5101,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.5941,-2.2553,0;5.4518,-3.7712,0;5.7077,-.8858,0;4.4518,-3.7657,0;3.4518,-3.7601,0;2.6125,1.5125,0;4.3437,-.5122,0;3.4574,-2.7601,0;1.7253,-2.7504,0;4.7174,.8518,0;6.0813,.4781,0;5.2125,-.017,0;7.1857,3.1119,0;3.428,-8.0204,0;-.4326,-.2506,0;7.181,1.6125,0;5.8929,3.8713,0;4.7323,-7.2808,0;2.1321,-7.2663,0;-.4338,1.2576,0;.8712,-.9993,0;5.8746,.8662,0;4.5854,3.127,0;4.7418,-5.7763,0;2.1394,-5.7618,0;.8707,2.0185,0;5.449,-4.2712,0;5.4545,-3.2712,0;5.9518,-3.774,0;6.1421,-.6383,0;5.2732,-1.1334,0;5.9552,-1.3202,0;4.4546,-3.2657,0;4.449,-4.2656,0;2.9518,-3.7573,0;4.3409,-1.0121,0;3.8918,-2.5125,0;

Duplicates DB11692

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11692.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11692.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11692.sdf

Formula	C₂₆H₂₅N₃O₃S
MW	459.56
InChIKey	QYTBBBAHNIWFOD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	6.6991
PSA	96.54
MR	132.546
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.88691
PM7_Total_Energy_ev	-5151.34993
PM7_Electronic_Energy_ev	-49323.3213
PM7_Dipole_Debye	5.72972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-1.441
PM7_COSMO_Area_square_ang	424.34
PM7_COSMO_Volue_cubic_ang	539.14
PM7_Electron_Affinity_ev	1.441
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-5.329
PM7_Electronigativity_ev	5.329
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.6520371656378603
OPENEYE_Name	3-(methanesulfonamido)-2-phenyl-~{N}-[(1~{S})-1-phenylpropyl]quinoline-4-carboxamide
SMILES	c1ccc(cc1)c2c(c(c3ccccc3n2)C(=O)NC(c4ccccc4)CC)NS(=O)(=O)C
Canonical_SMILES	CC[C@@H](c1ccccc1)NC(=O)c1c(NS(=O)(=O)C)c(nc2c1cccc2)c1ccccc1
InChI	1/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/f/h28H
InChI_3D	1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
AuxInfo	1/1/N:23,24,25,2,1,6,7,4,5,3,8,12,13,10,11,9,14,18,16,15,26,19,17,21,20,22,27,29,28,30,31,32,33/E:(6,7)(8,9)(12,13)(14,15)(31,32)/F:m/E:m/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;s15;d12s13;d14s15;d17;s16s20;s17;;;s23;s18s25;s19d21;s20;s22s26;d22;;;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;s25;s25;s26;s28;s29;/rC:6.7514,2.8642,0;3.4308,-7.5204,0;;6.749,1.8642,0;5.8895,3.3713,0;4.3011,-7.0278,0;2.5661,-7.0181,0;0,1.0089,0;.8707,-.4993,0;5.8758,1.3662,0;5.0163,2.8734,0;4.3067,-6.0226,0;2.5717,-6.0129,0;.8707,1.5185,0;1.7371,0,0;5.005,1.8683,0;2.6039,-.5053,0;3.442,-5.5101,0;1.7414,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.5941,-2.2553,0;5.4518,-3.7712,0;5.7077,-.8858,0;4.4518,-3.7657,0;3.4518,-3.7601,0;2.6125,1.5125,0;4.3437,-.5122,0;3.4574,-2.7601,0;1.7253,-2.7504,0;4.7174,.8518,0;6.0813,.4781,0;5.2125,-.017,0;7.1857,3.1119,0;3.428,-8.0204,0;-.4326,-.2506,0;7.181,1.6125,0;5.8929,3.8713,0;4.7323,-7.2808,0;2.1321,-7.2663,0;-.4338,1.2576,0;.8712,-.9993,0;5.8746,.8662,0;4.5854,3.127,0;4.7418,-5.7763,0;2.1394,-5.7618,0;.8707,2.0185,0;5.449,-4.2712,0;5.4545,-3.2712,0;5.9518,-3.774,0;6.1421,-.6383,0;5.2732,-1.1334,0;5.9552,-1.3202,0;4.4546,-3.2657,0;4.449,-4.2656,0;2.9518,-3.7573,0;4.3409,-1.0121,0;3.8918,-2.5125,0;
Duplicates	DB11692
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11692.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11692.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11692.sdf