CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108494_p0 (9092)

Formula C₂₂H₂₈N₄O₃S₂

MW 460.61

InChIKey MBSMJAHZPVXQCK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.8

logP 3.8786

PSA 133.67

MR 130.341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.56455

PM7_Total_Energy_ev -5063.92033

PM7_Electronic_Energy_ev -47156.38176

PM7_Dipole_Debye 8.64238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.526

PM7_LUMO_Energy_ev -1.395

PM7_COSMO_Area_square_ang 405.11

PM7_COSMO_Volue_cubic_ang 527.18

PM7_Electron_Affinity_ev 1.395

PM7_Ionization_Energy_ev 9.526

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.4605

PM7_Electronigativity_ev 5.4605

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.667084030254581

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

SMILES c1ccc(cc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)C34CC5CC(C3)CC(C5)C4)C

Canonical_SMILES C[C@@H](C(=O)NC1=NN=C(CS1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NS(=O)(=O)c1ccccc1

InChI 1/C22H28N4O3S2/c1-14(26-31(28,29)18-5-3-2-4-6-18)20(27)23-21-25-24-19(13-30-21)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,14-17,26H,7-13H2,1H3,(H,23,25,27)/f/h23H

InChI_3D 1S/C22H28N4O3S2/c1-14(26-31(28,29)18-5-3-2-4-6-18)20(27)23-21-25-24-19(13-30-21)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,14-17,26H,7-13H2,1H3,(H,23,25,27)/t14-,15-,16+,17-,22-/m0/s1

AuxInfo 1/1/N:21,1,2,3,4,5,11,12,13,14,15,16,10,22,17,18,19,6,7,9,8,20,25,23,24,26,27,28,29,30,31/E:(3,4)(5,6)(7,8,9)(10,11,12)(15,16,17)(28,29)/F:m/E:m/CRV:31.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;;;;;;s11s12s14;s11s13s15;s12s13s16;s7s14s15s16;;s9s21;d7;d8s23;s8s9;s22;d9;;;s8s10;s6s26d28d29;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s25;s26;/rC:7.9808,2.1208,0;7.4807,1.2547,0;7.4858,2.9897,0;6.4755,1.2577,0;6.4806,2.9927,0;5.9704,2.1267,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;-4.4073,-.5487,0;-3.413,-2.3523,0;-2.9931,-1.7771,0;-2.6398,-.7058,0;-2.2973,-.2395,0;-1.3412,-1.9308,0;-3.5975,-1.2985,0;-3.1943,-.7975,0;-2.2671,-2.4906,0;-1.5143,-.8772,0;2.9755,3.8676,0;3.4729,3.0001,0;.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;6.2255,.8247,0;6.2332,3.4272,0;-.4922,.9174,0;-.1729,1.4744,0;-4.8504,-.7804,0;-4.4769,-.0536,0;-3.4241,-2.8522,0;-3.9116,-2.39,0;-3.2107,-2.2273,0;-3.4893,-1.7153,0;-3.013,-.3731,0;-2.427,-.2534,0;-2.6065,.1534,0;-1.9408,.1111,0;-.8621,-1.7879,0;-1.1388,-2.3879,0;-4.0367,-1.5376,0;-3.2824,-.3054,0;-2.1619,-2.9794,0;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 CHEMBL108494_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108494_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108494_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108494_p0.sdf

Formula	C₂₂H₂₈N₄O₃S₂
MW	460.61
InChIKey	MBSMJAHZPVXQCK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.8
logP	3.8786
PSA	133.67
MR	130.341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.56455
PM7_Total_Energy_ev	-5063.92033
PM7_Electronic_Energy_ev	-47156.38176
PM7_Dipole_Debye	8.64238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.526
PM7_LUMO_Energy_ev	-1.395
PM7_COSMO_Area_square_ang	405.11
PM7_COSMO_Volue_cubic_ang	527.18
PM7_Electron_Affinity_ev	1.395
PM7_Ionization_Energy_ev	9.526
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.4605
PM7_Electronigativity_ev	5.4605
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.667084030254581
OPENEYE_Name	(2~{S})-~{N}-[5-(1-adamantyl)-6~{H}-1,3,4-thiadiazin-2-yl]-2-(benzenesulfonamido)propanamide
SMILES	c1ccc(cc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)C34CC5CC(C3)CC(C5)C4)C
Canonical_SMILES	C[C@@H](C(=O)NC1=NN=C(CS1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)NS(=O)(=O)c1ccccc1
InChI	1/C22H28N4O3S2/c1-14(26-31(28,29)18-5-3-2-4-6-18)20(27)23-21-25-24-19(13-30-21)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,14-17,26H,7-13H2,1H3,(H,23,25,27)/f/h23H
InChI_3D	1S/C22H28N4O3S2/c1-14(26-31(28,29)18-5-3-2-4-6-18)20(27)23-21-25-24-19(13-30-21)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-6,14-17,26H,7-13H2,1H3,(H,23,25,27)/t14-,15-,16+,17-,22-/m0/s1
AuxInfo	1/1/N:21,1,2,3,4,5,11,12,13,14,15,16,10,22,17,18,19,6,7,9,8,20,25,23,24,26,27,28,29,30,31/E:(3,4)(5,6)(7,8,9)(10,11,12)(15,16,17)(28,29)/F:m/E:m/CRV:31.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s7;;;;;;;s11s12s14;s11s13s15;s12s13s16;s7s14s15s16;;s9s21;d7;d8s23;s8s9;s22;d9;;;s8s10;s6s26d28d29;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s21;s21;s21;s22;s25;s26;/rC:7.9808,2.1208,0;7.4807,1.2547,0;7.4858,2.9897,0;6.4755,1.2577,0;6.4806,2.9927,0;5.9704,2.1267,0;;1.735,1.0052,0;2.6054,2.5026,0;0,1.0052,0;-4.4073,-.5487,0;-3.413,-2.3523,0;-2.9931,-1.7771,0;-2.6398,-.7058,0;-2.2973,-.2395,0;-1.3412,-1.9308,0;-3.5975,-1.2985,0;-3.1943,-.7975,0;-2.2671,-2.4906,0;-1.5143,-.8772,0;2.9755,3.8676,0;3.4729,3.0001,0;.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;6.2255,.8247,0;6.2332,3.4272,0;-.4922,.9174,0;-.1729,1.4744,0;-4.8504,-.7804,0;-4.4769,-.0536,0;-3.4241,-2.8522,0;-3.9116,-2.39,0;-3.2107,-2.2273,0;-3.4893,-1.7153,0;-3.013,-.3731,0;-2.427,-.2534,0;-2.6065,.1534,0;-1.9408,.1111,0;-.8621,-1.7879,0;-1.1388,-2.3879,0;-4.0367,-1.5376,0;-3.2824,-.3054,0;-2.1619,-2.9794,0;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	CHEMBL108494_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108494_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108494_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108494_p0.sdf