CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187965_t1 (2529905)

Formula C₁₆H₁₆N₄O₄S

MW 360.39

InChIKey SMISEVHEGZOIBD-CYGWQOGRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 3.1033

PSA 135.43

MR 93.8363

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.1617

PM7_Total_Energy_ev -4283.67926

PM7_Electronic_Energy_ev -31195.00693

PM7_Dipole_Debye 11.10952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 353.16

PM7_COSMO_Volue_cubic_ang 394.09

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.735

PM7_Global_Hardness_ev 3.8675

PM7_Global_Softness_ev 0.2585649644473174

PM7_Chemical_Potential_ev -4.8095

PM7_Electronigativity_ev 4.8095

PM7_Back_Donation_Energy_ev -0.966875

PM7_Electrophilicity_ev 2.990470620555915

OPENEYE_Name ~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)-2-oxo-1~{H}-pyridine-4-carboxamide

SMILES c1cc(cc2c1n(cc2S(=O)(=O)N)CC)NC(=O)c3cc[nH]c(=O)c3

Canonical_SMILES CCn1cc(c2c1ccc(c2)NC(=O)c1cc[nH]c(=O)c1)S(=O)(=O)N

InChI 1/C16H16N4O4S/c1-2-20-9-14(25(17,23)24)12-8-11(3-4-13(12)20)19-16(22)10-5-6-18-15(21)7-10/h3-9H,2H2,1H3,(H,18,21)(H,19,22)(H2,17,23,24)/f/h18-19H,17H2

InChI_3D 1S/C16H16N4O4S/c1-2-20-9-14(25(17,23)24)12-8-11(3-4-13(12)20)19-16(22)10-5-6-18-15(21)7-10/h3-9H,2H2,1H3,(H,18,21)(H,19,22)(H2,17,23,24)

AuxInfo 1/1/N:15,16,2,1,3,6,5,4,7,9,11,8,10,12,13,14,19,17,20,18,24,21,22,23,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;s3d5;s1d8;s2d4;d7s8;s5;s9;;s15;s6s13;s7s10s16;;s11s14;d14;;;d13;s12s19d22d23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s19;s19;s20;/rC:.868,1.5138,0;0,1.0058,0;-1.7248,-3.0025,0;.868,-.4978,0;-2.5945,-1.5012,0;-2.5946,-3.5064,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;2.6938,-.3125,0;-3.4643,-2.0051,0;-.8639,-1.5013,0;3.3118,3.219,0;3.0028,2.268,0;-3.4688,-3.0102,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8653,-.5013,0;.0029,-2,0;3.9538,-.9546,0;2.0517,-1.5725,0;-4.3296,-1.5038,0;3.0028,-1.2636,0;.868,2.0138,0;-.4337,1.2545,0;-1.2911,-3.2513,0;.8677,-.9978,0;-2.5945,-1.0012,0;-2.5924,-4.0064,0;3.7858,.5023,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9014,-3.2608,0;3.8008,-2.3186,0;2.9772,-2.5862,0;-1.2987,-.2519,0;

Duplicates CHEMBL5187965_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187965_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187965_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187965_t1.sdf

Formula	C₁₆H₁₆N₄O₄S
MW	360.39
InChIKey	SMISEVHEGZOIBD-CYGWQOGRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	3.1033
PSA	135.43
MR	93.8363
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.1617
PM7_Total_Energy_ev	-4283.67926
PM7_Electronic_Energy_ev	-31195.00693
PM7_Dipole_Debye	11.10952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	353.16
PM7_COSMO_Volue_cubic_ang	394.09
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.735
PM7_Global_Hardness_ev	3.8675
PM7_Global_Softness_ev	0.2585649644473174
PM7_Chemical_Potential_ev	-4.8095
PM7_Electronigativity_ev	4.8095
PM7_Back_Donation_Energy_ev	-0.966875
PM7_Electrophilicity_ev	2.990470620555915
OPENEYE_Name	~{N}-(1-ethyl-3-sulfamoyl-indol-5-yl)-2-oxo-1~{H}-pyridine-4-carboxamide
SMILES	c1cc(cc2c1n(cc2S(=O)(=O)N)CC)NC(=O)c3cc[nH]c(=O)c3
Canonical_SMILES	CCn1cc(c2c1ccc(c2)NC(=O)c1cc[nH]c(=O)c1)S(=O)(=O)N
InChI	1/C16H16N4O4S/c1-2-20-9-14(25(17,23)24)12-8-11(3-4-13(12)20)19-16(22)10-5-6-18-15(21)7-10/h3-9H,2H2,1H3,(H,18,21)(H,19,22)(H2,17,23,24)/f/h18-19H,17H2
InChI_3D	1S/C16H16N4O4S/c1-2-20-9-14(25(17,23)24)12-8-11(3-4-13(12)20)19-16(22)10-5-6-18-15(21)7-10/h3-9H,2H2,1H3,(H,18,21)(H,19,22)(H2,17,23,24)
AuxInfo	1/1/N:15,16,2,1,3,6,5,4,7,9,11,8,10,12,13,14,19,17,20,18,24,21,22,23,25/E:(23,24)/F:m/E:m/CRV:25.6/rA:41nCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHH/rB:d1;;;;d3;;s4;s3d5;s1d8;s2d4;d7s8;s5;s9;;s15;s6s13;s7s10s16;;s11s14;d14;;;d13;s12s19d22d23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s17;s19;s19;s20;/rC:.868,1.5138,0;0,1.0058,0;-1.7248,-3.0025,0;.868,-.4978,0;-2.5945,-1.5012,0;-2.5946,-3.5064,0;3.2858,.5023,0;1.736,-.0012,0;-1.7292,-2.0025,0;1.736,1.0058,0;;2.6938,-.3125,0;-3.4643,-2.0051,0;-.8639,-1.5013,0;3.3118,3.219,0;3.0028,2.268,0;-3.4688,-3.0102,0;2.6938,1.3169,0;3.3117,-2.2146,0;-.8653,-.5013,0;.0029,-2,0;3.9538,-.9546,0;2.0517,-1.5725,0;-4.3296,-1.5038,0;3.0028,-1.2636,0;.868,2.0138,0;-.4337,1.2545,0;-1.2911,-3.2513,0;.8677,-.9978,0;-2.5945,-1.0012,0;-2.5924,-4.0064,0;3.7858,.5023,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6946,0;3.4783,2.1135,0;2.5273,2.4225,0;-3.9014,-3.2608,0;3.8008,-2.3186,0;2.9772,-2.5862,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5187965_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187965_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187965_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187965_t1.sdf