CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197742 (2540637)

Formula C₁₅H₁₇N₃O₄S

MW 335.38

InChIKey JWCFTUVQGAKKDZ-MZSCVVMKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 3.1078

PSA 130.5

MR 85.1078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.0541

PM7_Total_Energy_ev -3988.54893

PM7_Electronic_Energy_ev -27261.90283

PM7_Dipole_Debye 6.83712

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.661

PM7_LUMO_Energy_ev -0.59

PM7_COSMO_Area_square_ang 352.9

PM7_COSMO_Volue_cubic_ang 379.46

PM7_Electron_Affinity_ev 0.59

PM7_Ionization_Energy_ev 9.661

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 2.896125041340536

OPENEYE_Name 4-acetyl-~{N}-[[4-(sulfamoylmethyl)phenyl]methyl]-1~{H}-pyrrole-2-carboxamide

SMILES c1cc(ccc1CNC(=O)c2cc(c[nH]2)C(=O)C)CS(=O)(=O)N

Canonical_SMILES O=C(c1[nH]cc(c1)C(=O)C)NCc1ccc(cc1)CS(=O)(=O)N

InChI 1/C15H17N3O4S/c1-10(19)13-6-14(17-8-13)15(20)18-7-11-2-4-12(5-3-11)9-23(16,21)22/h2-6,8,17H,7,9H2,1H3,(H,18,20)(H2,16,21,22)/f/h18H,16H2

InChI_3D 1S/C15H17N3O4S/c1-10(19)13-6-14(17-8-13)15(20)18-7-11-2-4-12(5-3-11)9-23(16,21)22/h2-6,8,17H,7,9H2,1H3,(H,18,20)(H2,16,21,22)

AuxInfo 1/1/N:13,1,2,3,4,5,14,6,15,11,8,9,7,10,12,17,16,18,19,20,21,22,23/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:23.6/rA:40nCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5d6;s1d2;s3d4;d5;s7;s10;s11;s8;s9;s6s10;;s12s14;d11;d12;;;s15s17d21d22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;/rC:-4.6439,.5366,0;-4.1084,2.1869,0;-5.6,.8469,0;-5.0645,2.4972,0;;1.3133,.9518,0;1.0015,0,0;-3.9029,1.2082,0;-5.8152,1.8287,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.1805,-1.7228,0;-2.9517,.8996,0;-6.7664,2.1373,0;.5008,1.5426,0;-8.6687,2.7546,0;-2.0006,.591,0;2.583,-.7064,0;-1.466,2.2385,0;-8.0262,1.4948,0;-7.4089,3.3971,0;-7.7175,2.446,0;-4.539,.0478,0;-3.7365,2.5211,0;-5.9704,.511,0;-5.1672,2.9865,0;-.2944,-.4041,0;1.789,1.1056,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-2.7974,1.3752,0;-3.106,.424,0;-6.9207,1.6617,0;-6.6121,2.6129,0;.5,2.0426,0;-9.0402,2.4199,0;-8.7729,3.2436,0;-1.8964,.102,0;

Duplicates CHEMBL5197742

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197742.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197742.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197742.sdf

Formula	C₁₅H₁₇N₃O₄S
MW	335.38
InChIKey	JWCFTUVQGAKKDZ-MZSCVVMKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	3.1078
PSA	130.5
MR	85.1078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.0541
PM7_Total_Energy_ev	-3988.54893
PM7_Electronic_Energy_ev	-27261.90283
PM7_Dipole_Debye	6.83712
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.661
PM7_LUMO_Energy_ev	-0.59
PM7_COSMO_Area_square_ang	352.9
PM7_COSMO_Volue_cubic_ang	379.46
PM7_Electron_Affinity_ev	0.59
PM7_Ionization_Energy_ev	9.661
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	2.896125041340536
OPENEYE_Name	4-acetyl-~{N}-[[4-(sulfamoylmethyl)phenyl]methyl]-1~{H}-pyrrole-2-carboxamide
SMILES	c1cc(ccc1CNC(=O)c2cc(c[nH]2)C(=O)C)CS(=O)(=O)N
Canonical_SMILES	O=C(c1[nH]cc(c1)C(=O)C)NCc1ccc(cc1)CS(=O)(=O)N
InChI	1/C15H17N3O4S/c1-10(19)13-6-14(17-8-13)15(20)18-7-11-2-4-12(5-3-11)9-23(16,21)22/h2-6,8,17H,7,9H2,1H3,(H,18,20)(H2,16,21,22)/f/h18H,16H2
InChI_3D	1S/C15H17N3O4S/c1-10(19)13-6-14(17-8-13)15(20)18-7-11-2-4-12(5-3-11)9-23(16,21)22/h2-6,8,17H,7,9H2,1H3,(H,18,20)(H2,16,21,22)
AuxInfo	1/1/N:13,1,2,3,4,5,14,6,15,11,8,9,7,10,12,17,16,18,19,20,21,22,23/E:(2,3)(4,5)(21,22)/F:m/E:m/CRV:23.6/rA:40nCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5d6;s1d2;s3d4;d5;s7;s10;s11;s8;s9;s6s10;;s12s14;d11;d12;;;s15s17d21d22;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;/rC:-4.6439,.5366,0;-4.1084,2.1869,0;-5.6,.8469,0;-5.0645,2.4972,0;;1.3133,.9518,0;1.0015,0,0;-3.9029,1.2082,0;-5.8152,1.8287,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;1.1805,-1.7228,0;-2.9517,.8996,0;-6.7664,2.1373,0;.5008,1.5426,0;-8.6687,2.7546,0;-2.0006,.591,0;2.583,-.7064,0;-1.466,2.2385,0;-8.0262,1.4948,0;-7.4089,3.3971,0;-7.7175,2.446,0;-4.539,.0478,0;-3.7365,2.5211,0;-5.9704,.511,0;-5.1672,2.9865,0;-.2944,-.4041,0;1.789,1.1056,0;.7239,-1.5189,0;1.637,-1.9267,0;.9766,-2.1793,0;-2.7974,1.3752,0;-3.106,.424,0;-6.9207,1.6617,0;-6.6121,2.6129,0;.5,2.0426,0;-9.0402,2.4199,0;-8.7729,3.2436,0;-1.8964,.102,0;
Duplicates	CHEMBL5197742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197742.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197742.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197742.sdf