CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100733_m2 (778)

Formula C₂₄H₃₁N₆O₄S₂

MW 531.67

InChIKey TXWIVULJNOBLNT-ARNKVXSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.69

logP 4.7768

PSA 184.64

MR 140.347

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.8988

PM7_Total_Energy_ev -6011.27023

PM7_Electronic_Energy_ev -57431.71994

PM7_Dipole_Debye 12.1266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.224

PM7_LUMO_Energy_ev -4.434

PM7_COSMO_Area_square_ang 503.77

PM7_COSMO_Volue_cubic_ang 628.66

PM7_Electron_Affinity_ev 4.434

PM7_Ionization_Energy_ev 12.224

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -8.329

PM7_Electronigativity_ev 8.329

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 8.905294094993582

OPENEYE_Name 3-[[2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)acetyl]amino]-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)NCCC(=O)Nc3nnc(s3)S(=O)(=O)N)C(C)C

Canonical_SMILES O=C(C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C)NCCC(=O)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C24H30N6O4S2/c1-15(2)19-12-18(17-8-6-5-7-9-17)13-20(16(3)4)30(19)14-22(32)26-11-10-21(31)27-23-28-29-24(35-23)36(25,33)34/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H3-,25,26,27,28,31,32,33,34)/p+1/fC24H31N6O4S2/h26-27H,25H2/q+1

InChI_3D 1S/C24H30N6O4S2/c1-15(2)19-12-18(17-8-6-5-7-9-17)13-20(16(3)4)30(19)14-22(32)26-11-10-21(31)27-23-28-29-24(35-23)36(25,33)34/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H3-,25,26,27,28,31,32,33,34)/p+1

AuxInfo 1/6/N:16,17,18,19,1,2,3,4,5,20,22,6,7,21,23,24,8,9,10,11,14,15,12,13,28,30,29,25,26,27,31,32,33,34,35,36/E:(1,2,3,4)(6,7)(8,9)(12,13)(15,16)(19,20)(33,34)/F:m/E:m/CRV:30+1,31-1,36.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;;;;;;;;;s14;s15;s20;s10s16s17;s11s18s19;d12;d13s25;d10s11s21;;s12s14;s15s22;d14;d15;;;s12s13;s13s28d33d34;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s28;s29;s30;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,9.0104,0;-2.2304,10.5516,0;-.866,7.5104,0;0,4.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;-2.3856,2.3732,0;2.3856,2.3732,0;-.9224,9.5999,0;-1.2305,10.5528,0;0,2.0104,0;-3.4031,12.1718,0;-1.7321,8.0104,0;-.866,4.5104,0;0,8.0104,0;.866,4.5104,0;-2.0067,11.948,0;-3.6268,10.7754,0;-2.5442,9.6017,0;-2.8168,11.3617,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.366,6.5104,0;-1.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-2.1369,2.807,0;2.1369,2.807,0;-3.1989,12.6282,0;-3.9004,12.1204,0;-2.1651,7.7604,0;-1.299,4.2604,0;

Duplicates CHEMBL100733_m2;CHEMBL1179801

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100733_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100733_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100733_m2.sdf

Formula	C₂₄H₃₁N₆O₄S₂
MW	531.67
InChIKey	TXWIVULJNOBLNT-ARNKVXSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.69
logP	4.7768
PSA	184.64
MR	140.347
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.8988
PM7_Total_Energy_ev	-6011.27023
PM7_Electronic_Energy_ev	-57431.71994
PM7_Dipole_Debye	12.1266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.224
PM7_LUMO_Energy_ev	-4.434
PM7_COSMO_Area_square_ang	503.77
PM7_COSMO_Volue_cubic_ang	628.66
PM7_Electron_Affinity_ev	4.434
PM7_Ionization_Energy_ev	12.224
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-8.329
PM7_Electronigativity_ev	8.329
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	8.905294094993582
OPENEYE_Name	3-[[2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)acetyl]amino]-~{N}-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)NCCC(=O)Nc3nnc(s3)S(=O)(=O)N)C(C)C
Canonical_SMILES	O=C(C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C)NCCC(=O)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C24H30N6O4S2/c1-15(2)19-12-18(17-8-6-5-7-9-17)13-20(16(3)4)30(19)14-22(32)26-11-10-21(31)27-23-28-29-24(35-23)36(25,33)34/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H3-,25,26,27,28,31,32,33,34)/p+1/fC24H31N6O4S2/h26-27H,25H2/q+1
InChI_3D	1S/C24H30N6O4S2/c1-15(2)19-12-18(17-8-6-5-7-9-17)13-20(16(3)4)30(19)14-22(32)26-11-10-21(31)27-23-28-29-24(35-23)36(25,33)34/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H3-,25,26,27,28,31,32,33,34)/p+1
AuxInfo	1/6/N:16,17,18,19,1,2,3,4,5,20,22,6,7,21,23,24,8,9,10,11,14,15,12,13,28,30,29,25,26,27,31,32,33,34,35,36/E:(1,2,3,4)(6,7)(8,9)(12,13)(15,16)(19,20)(33,34)/F:m/E:m/CRV:30+1,31-1,36.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7s8;s6;d7;;;;;;;;;s14;s15;s20;s10s16s17;s11s18s19;d12;d13s25;d10s11s21;;s12s14;s15s22;d14;d15;;;s12s13;s13s28d33d34;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s28;s28;s29;s30;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,9.0104,0;-2.2304,10.5516,0;-.866,7.5104,0;0,4.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;-.866,6.5104,0;0,3.0104,0;-.866,5.5104,0;-2.3856,2.3732,0;2.3856,2.3732,0;-.9224,9.5999,0;-1.2305,10.5528,0;0,2.0104,0;-3.4031,12.1718,0;-1.7321,8.0104,0;-.866,4.5104,0;0,8.0104,0;.866,4.5104,0;-2.0067,11.948,0;-3.6268,10.7754,0;-2.5442,9.6017,0;-2.8168,11.3617,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-3.5018,2.4369,0;-3.0044,3.3044,0;-3.6869,3.1194,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-.366,6.5104,0;-1.366,6.5104,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-2.1369,2.807,0;2.1369,2.807,0;-3.1989,12.6282,0;-3.9004,12.1204,0;-2.1651,7.7604,0;-1.299,4.2604,0;
Duplicates	CHEMBL100733_m2;CHEMBL1179801
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100733_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100733_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100733_m2.sdf