CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02177 (2437)

Formula C₂₅H₂₆N₄O₄S

MW 478.56

InChIKey GKGJFUXSTSUKPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 5.4013

PSA 116.79

MR 141.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.64176

PM7_Total_Energy_ev -5520.79247

PM7_Electronic_Energy_ev -49362.92278

PM7_Dipole_Debye 6.94499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.585

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 469.44

PM7_COSMO_Volue_cubic_ang 567.96

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.585

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 3.150000033471683

OPENEYE_Name 1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone

SMILES c1ccc(c(c1)OCC)Sc2ccc(cc2N(=O)=O)c3ccnc(c3)N4CCN(CC4)C(=O)C

Canonical_SMILES CCOc1ccccc1Sc1ccc(cc1N(=O)=O)c1ccnc(c1)N1CCN(CC1)C(=O)C

InChI 1/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3

InChI_3D 1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3

AuxInfo 1/0/N:24,23,25,1,2,4,5,3,6,7,10,21,22,19,20,8,9,18,11,12,13,14,15,16,17,26,28,27,29,30,31,32,33,34/E:(12,13)(14,15)(31,32)/CRV:29.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;d7;s3d8;s7d9s11;s8;d4;s6d13;d5s14;s9;;;;s19;s20;s18;;s24;s10d17;s17s19s20;s18s21s22;s13;d18;d29;d29;s14s25;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:2.6071,-6.2656,0;2.61,-5.2656,0;.8675,-1.4975,0;1.7425,-6.7681,0;1.7395,-4.763,0;.8675,-2.5027,0;-.8675,.4975,0;-.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.8675,-2.5027,0;.872,-6.2655,0;0,-3.0104,0;.866,-5.2604,0;.8675,1.5027,0;4.3463,3.4975,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;5.2109,2.995,0;.0133,-8.7681,0;.0104,-7.7681,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;-1.735,-3.0001,0;4.3493,4.4975,0;-1.7379,-4.0001,0;-2.5995,-2.4976,0;.0074,-6.7681,0;0,-4.7604,0;3.0401,-6.5156,0;3.0434,-5.0162,0;1.3001,-1.2469,0;1.7432,-7.2681,0;1.7409,-4.263,0;1.3012,-2.7514,0;-1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;5.4622,3.4273,0;5.6432,2.7437,0;4.9596,2.5627,0;.5133,-8.7666,0;-.4867,-8.7695,0;.0148,-9.2681,0;-.4896,-7.7696,0;.5104,-7.7666,0;

Duplicates DB02177

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02177.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02177.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02177.sdf

Formula	C₂₅H₂₆N₄O₄S
MW	478.56
InChIKey	GKGJFUXSTSUKPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	5.4013
PSA	116.79
MR	141.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.64176
PM7_Total_Energy_ev	-5520.79247
PM7_Electronic_Energy_ev	-49362.92278
PM7_Dipole_Debye	6.94499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.585
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	469.44
PM7_COSMO_Volue_cubic_ang	567.96
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.585
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	3.150000033471683
OPENEYE_Name	1-[4-[4-[4-(2-ethoxyphenyl)sulfanyl-3-nitro-phenyl]-2-pyridyl]piperazin-1-yl]ethanone
SMILES	c1ccc(c(c1)OCC)Sc2ccc(cc2N(=O)=O)c3ccnc(c3)N4CCN(CC4)C(=O)C
Canonical_SMILES	CCOc1ccccc1Sc1ccc(cc1N(=O)=O)c1ccnc(c1)N1CCN(CC1)C(=O)C
InChI	1/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3
InChI_3D	1S/C25H26N4O4S/c1-3-33-22-6-4-5-7-24(22)34-23-9-8-19(16-21(23)29(31)32)20-10-11-26-25(17-20)28-14-12-27(13-15-28)18(2)30/h4-11,16-17H,3,12-15H2,1-2H3
AuxInfo	1/0/N:24,23,25,1,2,4,5,3,6,7,10,21,22,19,20,8,9,18,11,12,13,14,15,16,17,26,28,27,29,30,31,32,33,34/E:(12,13)(14,15)(31,32)/CRV:29.5/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;;d7;s3d8;s7d9s11;s8;d4;s6d13;d5s14;s9;;;;s19;s20;s18;;s24;s10d17;s17s19s20;s18s21s22;s13;d18;d29;d29;s14s25;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:2.6071,-6.2656,0;2.61,-5.2656,0;.8675,-1.4975,0;1.7425,-6.7681,0;1.7395,-4.763,0;.8675,-2.5027,0;-.8675,.4975,0;-.8675,-1.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,-1,0;;-.8675,-2.5027,0;.872,-6.2655,0;0,-3.0104,0;.866,-5.2604,0;.8675,1.5027,0;4.3463,3.4975,0;1.7352,3.0001,0;2.5981,1.4952,0;2.6071,3.5001,0;3.4701,1.9952,0;5.2109,2.995,0;.0133,-8.7681,0;.0104,-7.7681,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;-1.735,-3.0001,0;4.3493,4.4975,0;-1.7379,-4.0001,0;-2.5995,-2.4976,0;.0074,-6.7681,0;0,-4.7604,0;3.0401,-6.5156,0;3.0434,-5.0162,0;1.3001,-1.2469,0;1.7432,-7.2681,0;1.7409,-4.263,0;1.3012,-2.7514,0;-1.3001,.2469,0;-1.3001,-1.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.2427,2.9139,0;1.5651,3.4703,0;2.9181,1.1109,0;2.2749,1.1137,0;2.2861,3.8835,0;2.9282,3.8834,0;3.963,2.0787,0;3.6388,1.5245,0;5.4622,3.4273,0;5.6432,2.7437,0;4.9596,2.5627,0;.5133,-8.7666,0;-.4867,-8.7695,0;.0148,-9.2681,0;-.4896,-7.7696,0;.5104,-7.7666,0;
Duplicates	DB02177
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02177.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02177.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02177.sdf