CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189672 (103852)

Formula C₁₆H₁₇N₃O₅S

MW 363.39

InChIKey JCHMGYRXQDASJE-CQIYTRNANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 3.5008

PSA 121.98

MR 91.2416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.11151

PM7_Total_Energy_ev -4406.46578

PM7_Electronic_Energy_ev -32128.66502

PM7_Dipole_Debye 6.53716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 360.01

PM7_COSMO_Volue_cubic_ang 396.47

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 2.87906022808268

OPENEYE_Name 2-methoxy-~{N}-[4-(methylcarbamoylamino)phenyl]sulfonyl-benzamide

SMILES c1ccc(c(c1)C(=O)NS(=O)(=O)c2ccc(cc2)NC(=O)NC)OC

Canonical_SMILES CNC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1OC

InChI 1/C16H17N3O5S/c1-17-16(21)18-11-7-9-12(10-8-11)25(22,23)19-15(20)13-5-3-4-6-14(13)24-2/h3-10H,1-2H3,(H,19,20)(H2,17,18,21)/f/h17-19H

InChI_3D 1S/C16H17N3O5S/c1-17-16(21)18-11-7-9-12(10-8-11)25(22,23)19-15(20)13-5-3-4-6-14(13)24-2/h3-10H,1-2H3,(H,19,20)(H2,17,18,21)

AuxInfo 1/1/N:15,16,1,2,3,6,4,5,7,8,10,12,9,11,13,14,19,17,18,20,21,22,23,24,25/E:(7,8)(9,10)(22,23)/F:m/E:m/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;;s10s14;s13;s14s15;d13;d14;;;s11s16;s12s18d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;5.2169,3.9951,0;4.3538,5.5002,0;-.8675,1.5027,0;4.3449,3.495,0;3.4818,5.0001,0;.8675,1.5027,0;5.217,4.9951,0;0,2.0104,0;3.4729,3.995,0;1.735,2.0001,0;6.738,6.8656,0;5.8764,8.3682,0;-.866,3.5104,0;6.7351,5.8656,0;1.7379,3.0001,0;5.8735,7.3682,0;2.5995,1.4976,0;7.6055,7.363,0;3.1029,2.6301,0;2.108,4.3651,0;0,3.0104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.6495,3.7444,0;4.356,6.0002,0;-1.3012,1.7514,0;4.3449,2.995,0;3.0503,5.2527,0;5.3764,8.3696,0;6.3764,8.3667,0;5.8779,8.8681,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.1673,5.6143,0;1.3057,3.2514,0;5.4397,7.1194,0;

Duplicates ChEBI189672

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189672.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189672.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189672.sdf

Formula	C₁₆H₁₇N₃O₅S
MW	363.39
InChIKey	JCHMGYRXQDASJE-CQIYTRNANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	3.5008
PSA	121.98
MR	91.2416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.11151
PM7_Total_Energy_ev	-4406.46578
PM7_Electronic_Energy_ev	-32128.66502
PM7_Dipole_Debye	6.53716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	360.01
PM7_COSMO_Volue_cubic_ang	396.47
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	2.87906022808268
OPENEYE_Name	2-methoxy-~{N}-[4-(methylcarbamoylamino)phenyl]sulfonyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NS(=O)(=O)c2ccc(cc2)NC(=O)NC)OC
Canonical_SMILES	CNC(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1OC
InChI	1/C16H17N3O5S/c1-17-16(21)18-11-7-9-12(10-8-11)25(22,23)19-15(20)13-5-3-4-6-14(13)24-2/h3-10H,1-2H3,(H,19,20)(H2,17,18,21)/f/h17-19H
InChI_3D	1S/C16H17N3O5S/c1-17-16(21)18-11-7-9-12(10-8-11)25(22,23)19-15(20)13-5-3-4-6-14(13)24-2/h3-10H,1-2H3,(H,19,20)(H2,17,18,21)
AuxInfo	1/1/N:15,16,1,2,3,6,4,5,7,8,10,12,9,11,13,14,19,17,18,20,21,22,23,24,25/E:(7,8)(9,10)(22,23)/F:m/E:m/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;d6s9;s7d8;s9;;;;s10s14;s13;s14s15;d13;d14;;;s11s16;s12s18d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;5.2169,3.9951,0;4.3538,5.5002,0;-.8675,1.5027,0;4.3449,3.495,0;3.4818,5.0001,0;.8675,1.5027,0;5.217,4.9951,0;0,2.0104,0;3.4729,3.995,0;1.735,2.0001,0;6.738,6.8656,0;5.8764,8.3682,0;-.866,3.5104,0;6.7351,5.8656,0;1.7379,3.0001,0;5.8735,7.3682,0;2.5995,1.4976,0;7.6055,7.363,0;3.1029,2.6301,0;2.108,4.3651,0;0,3.0104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;5.6495,3.7444,0;4.356,6.0002,0;-1.3012,1.7514,0;4.3449,2.995,0;3.0503,5.2527,0;5.3764,8.3696,0;6.3764,8.3667,0;5.8779,8.8681,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;7.1673,5.6143,0;1.3057,3.2514,0;5.4397,7.1194,0;
Duplicates	ChEBI189672
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189672.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189672.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189672.sdf