CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111450_p0 (12478)

Formula C₁₉H₁₇N₅O₃S₂

MW 427.5

InChIKey IIABJCHWKFZJBK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.74

logP 2.58218

PSA 157.46

MR 118.075

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.35873

PM7_Total_Energy_ev -4731.2626

PM7_Electronic_Energy_ev -37526.02009

PM7_Dipole_Debye 6.45573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 402.17

PM7_COSMO_Volue_cubic_ang 478.72

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -5.635

PM7_Electronigativity_ev 5.635

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 3.988096583772921

OPENEYE_Name (2~{R})-2-(benzenesulfonamido)-~{N}-[5-(4-cyanophenyl)-6~{H}-1,3,4-thiadiazin-2-yl]propanamide

SMILES C(#N)c1ccc(cc1)C2=NN=C(SC2)NC(=O)C(C)NS(=O)(=O)c3ccccc3

Canonical_SMILES C[C@H](C(=O)NC1=NN=C(CS1)c1ccc(cc1)C#N)NS(=O)(=O)c1ccccc1

InChI 1/C19H17N5O3S2/c1-13(24-29(26,27)16-5-3-2-4-6-16)18(25)21-19-23-22-17(12-28-19)15-9-7-14(11-20)8-10-15/h2-10,13,24H,12H2,1H3,(H,21,23,25)/f/h21H

InChI_3D 1S/C19H17N5O3S2/c1-13(24-29(26,27)16-5-3-2-4-6-16)18(25)21-19-23-22-17(12-28-19)15-9-7-14(11-20)8-10-15/h2-10,13,24H,12H2,1H3,(H,21,23,25)/t13-/m1/s1

AuxInfo 1/1/N:18,2,3,4,9,10,5,6,7,8,1,17,19,11,12,13,14,16,15,20,23,21,22,24,25,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;s14;;s16s18;t1;d14;d15s21;s15s16;s19;d16;;;s15s17;s13s24d26d27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s18;s19;s23;s24;/rC:-3.4702,-2.0102,0;7.9808,2.1208,0;7.4807,1.2547,0;7.4858,2.9897,0;-2.6092,-.509,0;-1.7396,-2.0103,0;-1.7395,-.0051,0;-.8698,-1.5064,0;6.4755,1.2577,0;6.4806,2.9927,0;-2.6049,-1.509,0;-.8653,-.5013,0;5.9704,2.1267,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;2.9755,3.8676,0;3.4729,3.0001,0;-4.3355,-2.5115,0;.8675,-.4975,0;1.735,0,0;2.6025,1.5026,0;3.9704,2.1326,0;1.7409,3.0052,0;4.9674,1.1296,0;4.9733,3.1296,0;.8675,1.5129,0;4.9704,2.1296,0;8.4808,2.1193,0;7.7301,.8213,0;7.7377,3.4216,0;-3.043,-.2602,0;-1.7396,-2.5103,0;-1.7417,.4949,0;-.4371,-1.757,0;6.2255,.8247,0;6.2332,3.4272,0;-.4922,.9174,0;-.1729,1.4744,0;2.5418,3.6189,0;3.4092,4.1163,0;2.7268,4.3013,0;3.9067,3.2488,0;3.0348,1.2514,0;3.7191,1.7003,0;

Duplicates CHEMBL111450_p0;CHEMBL422250_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111450_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111450_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111450_p0.sdf

Formula	C₁₉H₁₇N₅O₃S₂
MW	427.5
InChIKey	IIABJCHWKFZJBK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.74
logP	2.58218
PSA	157.46
MR	118.075
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.35873
PM7_Total_Energy_ev	-4731.2626
PM7_Electronic_Energy_ev	-37526.02009
PM7_Dipole_Debye	6.45573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	402.17
PM7_COSMO_Volue_cubic_ang	478.72
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-5.635
PM7_Electronigativity_ev	5.635
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	3.988096583772921
OPENEYE_Name	(2~{R})-2-(benzenesulfonamido)-~{N}-[5-(4-cyanophenyl)-6~{H}-1,3,4-thiadiazin-2-yl]propanamide
SMILES	C(#N)c1ccc(cc1)C2=NN=C(SC2)NC(=O)C(C)NS(=O)(=O)c3ccccc3
Canonical_SMILES	C[C@H](C(=O)NC1=NN=C(CS1)c1ccc(cc1)C#N)NS(=O)(=O)c1ccccc1
InChI	1/C19H17N5O3S2/c1-13(24-29(26,27)16-5-3-2-4-6-16)18(25)21-19-23-22-17(12-28-19)15-9-7-14(11-20)8-10-15/h2-10,13,24H,12H2,1H3,(H,21,23,25)/f/h21H
InChI_3D	1S/C19H17N5O3S2/c1-13(24-29(26,27)16-5-3-2-4-6-16)18(25)21-19-23-22-17(12-28-19)15-9-7-14(11-20)8-10-15/h2-10,13,24H,12H2,1H3,(H,21,23,25)/t13-/m1/s1
AuxInfo	1/1/N:18,2,3,4,9,10,5,6,7,8,1,17,19,11,12,13,14,16,15,20,23,21,22,24,25,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(26,27)/F:m/E:m/CRV:29.6/rA:46cCCCCCCCCCCCCCCCCCCCNNNNNOOOSSHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;s3;d4;s1s5d6;s7d8;d9s10;s12;;;s14;;s16s18;t1;d14;d15s21;s15s16;s19;d16;;;s15s17;s13s24d26d27;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s18;s19;s23;s24;/rC:-3.4702,-2.0102,0;7.9808,2.1208,0;7.4807,1.2547,0;7.4858,2.9897,0;-2.6092,-.509,0;-1.7396,-2.0103,0;-1.7395,-.0051,0;-.8698,-1.5064,0;6.4755,1.2577,0;6.4806,2.9927,0;-2.6049,-1.509,0;-.8653,-.5013,0;5.9704,2.1267,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;2.9755,3.8676,0;3.4729,3.0001,0;-4.3355,-2.5115,0;.8675,-.4975,0;1.735,0,0;2.6025,1.5026,0;3.9704,2.1326,0;1.7409,3.0052,0;4.9674,1.1296,0;4.9733,3.1296,0;.8675,1.5129,0;4.9704,2.1296,0;8.4808,2.1193,0;7.7301,.8213,0;7.7377,3.4216,0;-3.043,-.2602,0;-1.7396,-2.5103,0;-1.7417,.4949,0;-.4371,-1.757,0;6.2255,.8247,0;6.2332,3.4272,0;-.4922,.9174,0;-.1729,1.4744,0;2.5418,3.6189,0;3.4092,4.1163,0;2.7268,4.3013,0;3.9067,3.2488,0;3.0348,1.2514,0;3.7191,1.7003,0;
Duplicates	CHEMBL111450_p0;CHEMBL422250_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111450_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111450_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111450_p0.sdf