CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188515 (2530500)

Formula C₂₁H₂₅N₃O₇S₂

MW 495.56

InChIKey KQWDPQHXOBPPOA-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.1688

PSA 167.73

MR 125.728

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -230.11094

PM7_Total_Energy_ev -5896.08798

PM7_Electronic_Energy_ev -49454.6196

PM7_Dipole_Debye 10.38799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.301

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 476.81

PM7_COSMO_Volue_cubic_ang 540.46

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 9.301

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -5.344

PM7_Electronigativity_ev 5.344

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 3.6085842810209754

OPENEYE_Name ethyl ~{N}-[2-[[4-[(4-methoxy-1-piperidyl)sulfonyl]benzoyl]amino]thiophene-3-carbonyl]carbamate

SMILES c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)N3CCC(CC3)OC

Canonical_SMILES CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC(CC1)OC

InChI 1/C21H25N3O7S2/c1-3-31-21(27)23-19(26)17-10-13-32-20(17)22-18(25)14-4-6-16(7-5-14)33(28,29)24-11-8-15(30-2)9-12-24/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,22,25)(H,23,26,27)/f/h22-23H

InChI_3D 1S/C21H25N3O7S2/c1-3-31-21(27)23-19(26)17-10-13-32-20(17)22-18(25)14-4-6-16(7-5-14)33(28,29)24-11-8-15(30-2)9-12-24/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,22,25)(H,23,26,27)

AuxInfo 1/1/N:19,20,21,1,2,3,4,14,15,5,16,17,6,7,18,9,8,11,12,10,13,23,24,22,25,26,27,28,29,31,30,32,33/E:(4,5)(6,7)(8,9)(11,12)(28,29)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;;s14;s15;s14s15;;;s19;s16s17;s10s11;s12s13;d11;d12;d13;;;s13s21;s18s20;s6s10;s9s22d28d29;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-1.3676,10.0632,0;-.3676,10.062,0;0,6.0208,0;-1.6757,9.1103,0;0,4.0104,0;-.866,8.5208,0;0,7.0208,0;-2.6267,8.8011,0;-3.7854,7.5137,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.8951,5.9171,0;1.2841,-1.5333,0;-4.9441,6.2263,0;0,2.0104,0;-.866,7.5208,0;-2.8344,7.8229,0;.866,7.5208,0;-3.37,9.4701,0;-4.5287,8.1827,0;1,3.0104,0;-1,3.0104,0;-3.9932,6.5355,0;.642,-.7667,0;-.0539,9.1121,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.6615,10.4677,0;-.0745,10.4671,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-5.7405,5.4416,0;-6.0497,6.3926,0;-6.3706,5.7625,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-5.0987,6.7018,0;-4.7895,5.7508,0;-1.299,7.2708,0;-2.4628,7.4884,0;

Duplicates CHEMBL5188515

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188515.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188515.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188515.sdf

Formula	C₂₁H₂₅N₃O₇S₂
MW	495.56
InChIKey	KQWDPQHXOBPPOA-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.1688
PSA	167.73
MR	125.728
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-230.11094
PM7_Total_Energy_ev	-5896.08798
PM7_Electronic_Energy_ev	-49454.6196
PM7_Dipole_Debye	10.38799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.301
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	476.81
PM7_COSMO_Volue_cubic_ang	540.46
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	9.301
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-5.344
PM7_Electronigativity_ev	5.344
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	3.6085842810209754
OPENEYE_Name	ethyl ~{N}-[2-[[4-[(4-methoxy-1-piperidyl)sulfonyl]benzoyl]amino]thiophene-3-carbonyl]carbamate
SMILES	c1cc(ccc1C(=O)Nc2c(ccs2)C(=O)NC(=O)OCC)S(=O)(=O)N3CCC(CC3)OC
Canonical_SMILES	CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(cc1)S(=O)(=O)N1CCC(CC1)OC
InChI	1/C21H25N3O7S2/c1-3-31-21(27)23-19(26)17-10-13-32-20(17)22-18(25)14-4-6-16(7-5-14)33(28,29)24-11-8-15(30-2)9-12-24/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,22,25)(H,23,26,27)/f/h22-23H
InChI_3D	1S/C21H25N3O7S2/c1-3-31-21(27)23-19(26)17-10-13-32-20(17)22-18(25)14-4-6-16(7-5-14)33(28,29)24-11-8-15(30-2)9-12-24/h4-7,10,13,15H,3,8-9,11-12H2,1-2H3,(H,22,25)(H,23,26,27)
AuxInfo	1/1/N:19,20,21,1,2,3,4,14,15,5,16,17,6,7,18,9,8,11,12,10,13,23,24,22,25,26,27,28,29,31,30,32,33/E:(4,5)(6,7)(8,9)(11,12)(28,29)/F:m/E:m/CRV:33.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s5;s3d4;d8;s7;s8;;;;s14;s15;s14s15;;;s19;s16s17;s10s11;s12s13;d11;d12;d13;;;s13s21;s18s20;s6s10;s9s22d28d29;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-1.3676,10.0632,0;-.3676,10.062,0;0,6.0208,0;-1.6757,9.1103,0;0,4.0104,0;-.866,8.5208,0;0,7.0208,0;-2.6267,8.8011,0;-3.7854,7.5137,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.8951,5.9171,0;1.2841,-1.5333,0;-4.9441,6.2263,0;0,2.0104,0;-.866,7.5208,0;-2.8344,7.8229,0;.866,7.5208,0;-3.37,9.4701,0;-4.5287,8.1827,0;1,3.0104,0;-1,3.0104,0;-3.9932,6.5355,0;.642,-.7667,0;-.0539,9.1121,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-1.6615,10.4677,0;-.0745,10.4671,0;-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;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-5.7405,5.4416,0;-6.0497,6.3926,0;-6.3706,5.7625,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;-5.0987,6.7018,0;-4.7895,5.7508,0;-1.299,7.2708,0;-2.4628,7.4884,0;
Duplicates	CHEMBL5188515
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188515.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188515.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188515.sdf