CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100860_m2 (901)

Formula C₂₇H₃₁N₆O₅S₃

MW 615.76

InChIKey SQFNYUCGXSCJGT-XZNDULAZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.73

logP 6.8342

PSA 210.09

MR 160.038

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.72012

PM7_Total_Energy_ev -6850.76766

PM7_Electronic_Energy_ev -70995.95194

PM7_Dipole_Debye 17.14772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.945

PM7_LUMO_Energy_ev -4.534

PM7_COSMO_Area_square_ang 526.43

PM7_COSMO_Volue_cubic_ang 708.35

PM7_Electron_Affinity_ev 4.534

PM7_Ionization_Energy_ev 11.945

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -8.2395

PM7_Electronigativity_ev 8.2395

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 9.160620732694642

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

SMILES c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nnc(s4)S(=O)(=O)N)C(C)C

Canonical_SMILES O=C(C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N

InChI 1/C27H30N6O5S3/c1-17(2)23-14-20(19-8-6-5-7-9-19)15-24(18(3)4)33(23)16-25(34)29-21-10-12-22(13-11-21)41(37,38)32-26-30-31-27(39-26)40(28,35)36/h5-15,17-18H,16H2,1-4H3,(H3-,28,29,30,32,34,35,36)/p+1/fC27H31N6O5S3/h29,32H,28H2/q+1

InChI_3D 1S/C27H30N6O5S3/c1-17(2)23-14-20(19-8-6-5-7-9-19)15-24(18(3)4)33(23)16-25(34)29-21-10-12-22(13-11-21)41(37,38)32-26-30-31-27(39-26)40(28,35)36/h5-15,17-18H,16H2,1-4H3,(H3-,28,29,30,32,34,35,36)/p+1

AuxInfo 1/6/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,25,26,27,12,13,14,15,16,17,20,18,19,31,32,28,29,33,30,34,37,38,35,36,39,41,40/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(23,24)(35,36)(37,38)/F:m/E:m/CRV:33+1,34-1,40.6,41.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;;;;;s20;s16s21s22;s17s23s24;d18;d19s28;d16s17s25;;s14s20;s18;d20;;;;;s18s19;s15s33d35d36;s19s31d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s31;s31;s32;s33;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;1.7335,6.0079,0;-.0015,6.0079,0;1.7335,7.0131,0;-.0015,7.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;.866,5.5104,0;.866,7.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,10.0208,0;-1.5839,10.3598,0;0,4.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;0,3.0104,0;-2.3856,2.3732,0;2.3856,2.3732,0;-.1057,11.0168,0;-1.085,11.2264,0;0,2.0104,0;-3.5734,10.1543,0;.866,4.5104,0;.866,9.5208,0;-.866,4.5104,0;1.866,8.5208,0;-.134,8.5208,0;-2.6814,11.2518,0;-2.4759,9.2624,0;-.9182,9.6131,0;.866,8.5208,0;-2.5786,10.2571,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;2.1662,5.7573,0;-.4341,5.7573,0;2.1673,7.2618,0;-.4352,7.2618,0;-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;.5,3.0104,0;-.5,3.0104,0;-2.1369,2.807,0;2.1369,2.807,0;-3.8665,10.5594,0;-3.7775,9.6979,0;1.299,4.2604,0;1.299,9.7708,0;

Duplicates CHEMBL100860_m2;CHEMBL1179806

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100860_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100860_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100860_m2.sdf

Formula	C₂₇H₃₁N₆O₅S₃
MW	615.76
InChIKey	SQFNYUCGXSCJGT-XZNDULAZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.73
logP	6.8342
PSA	210.09
MR	160.038
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.72012
PM7_Total_Energy_ev	-6850.76766
PM7_Electronic_Energy_ev	-70995.95194
PM7_Dipole_Debye	17.14772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.945
PM7_LUMO_Energy_ev	-4.534
PM7_COSMO_Area_square_ang	526.43
PM7_COSMO_Volue_cubic_ang	708.35
PM7_Electron_Affinity_ev	4.534
PM7_Ionization_Energy_ev	11.945
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-8.2395
PM7_Electronigativity_ev	8.2395
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	9.160620732694642
OPENEYE_Name	2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nnc(s4)S(=O)(=O)N)C(C)C
Canonical_SMILES	O=C(C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)S(=O)(=O)N
InChI	1/C27H30N6O5S3/c1-17(2)23-14-20(19-8-6-5-7-9-19)15-24(18(3)4)33(23)16-25(34)29-21-10-12-22(13-11-21)41(37,38)32-26-30-31-27(39-26)40(28,35)36/h5-15,17-18H,16H2,1-4H3,(H3-,28,29,30,32,34,35,36)/p+1/fC27H31N6O5S3/h29,32H,28H2/q+1
InChI_3D	1S/C27H30N6O5S3/c1-17(2)23-14-20(19-8-6-5-7-9-19)15-24(18(3)4)33(23)16-25(34)29-21-10-12-22(13-11-21)41(37,38)32-26-30-31-27(39-26)40(28,35)36/h5-15,17-18H,16H2,1-4H3,(H3-,28,29,30,32,34,35,36)/p+1
AuxInfo	1/6/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,25,26,27,12,13,14,15,16,17,20,18,19,31,32,28,29,33,30,34,37,38,35,36,39,41,40/E:(1,2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(17,18)(23,24)(35,36)(37,38)/F:m/E:m/CRV:33+1,34-1,40.6,41.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d4s5;d10s11s12;s6d7;s8d9;s10;d11;;;;;;;;s20;s16s21s22;s17s23s24;d18;d19s28;d16s17s25;;s14s20;s18;d20;;;;;s18s19;s15s33d35d36;s19s31d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s31;s31;s32;s33;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;1.7335,6.0079,0;-.0015,6.0079,0;1.7335,7.0131,0;-.0015,7.0131,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;.866,5.5104,0;.866,7.5208,0;-.8675,1.5027,0;.8675,1.5027,0;0,10.0208,0;-1.5839,10.3598,0;0,4.0104,0;-2.8831,1.5057,0;-3.2531,2.8707,0;2.8831,1.5057,0;3.2531,2.8707,0;0,3.0104,0;-2.3856,2.3732,0;2.3856,2.3732,0;-.1057,11.0168,0;-1.085,11.2264,0;0,2.0104,0;-3.5734,10.1543,0;.866,4.5104,0;.866,9.5208,0;-.866,4.5104,0;1.866,8.5208,0;-.134,8.5208,0;-2.6814,11.2518,0;-2.4759,9.2624,0;-.9182,9.6131,0;.866,8.5208,0;-2.5786,10.2571,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;2.1662,5.7573,0;-.4341,5.7573,0;2.1673,7.2618,0;-.4352,7.2618,0;-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;.5,3.0104,0;-.5,3.0104,0;-2.1369,2.807,0;2.1369,2.807,0;-3.8665,10.5594,0;-3.7775,9.6979,0;1.299,4.2604,0;1.299,9.7708,0;
Duplicates	CHEMBL100860_m2;CHEMBL1179806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100860_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100860_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100860_m2.sdf