CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102870_m2 (2980)

Formula C₂₅H₂₉IN₃O₃S

MW 578.49

InChIKey CIJXSHUKVKDCNT-CLQZGMQNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.58

logP 6.6327

PSA 101.52

MR 142.174

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.69133

PM7_Total_Energy_ev -5300.51357

PM7_Electronic_Energy_ev -48016.88676

PM7_Dipole_Debye 16.77446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.299

PM7_LUMO_Energy_ev -4.694

PM7_COSMO_Area_square_ang 500.46

PM7_COSMO_Volue_cubic_ang 589.95

PM7_Electron_Affinity_ev 4.694

PM7_Ionization_Energy_ev 11.299

PM7_Energy_Gap_ev 6.605

PM7_Global_Hardness_ev 3.3025

PM7_Global_Softness_ev 0.3028009084027252

PM7_Chemical_Potential_ev -7.9965

PM7_Electronigativity_ev 7.9965

PM7_Back_Donation_Energy_ev -0.825625

PM7_Electrophilicity_ev 9.681152498107494

OPENEYE_Name 2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(2-iodo-4-sulfamoyl-phenyl)acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Nc3ccc(cc3I)S(=O)(=O)N)C(C)C

Canonical_SMILES O=C(Nc1ccc(cc1I)S(=O)(=O)N)C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C

InChI 1/C25H28IN3O3S/c1-16(2)23-12-19(18-8-6-5-7-9-18)13-24(17(3)4)29(23)15-25(30)28-22-11-10-20(14-21(22)26)33(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2-,27,28,30,31,32)/p+1/fC25H29IN3O3S/h28H,27H2/q+1

InChI_3D 1S/C25H28IN3O3S/c1-16(2)23-12-19(18-8-6-5-7-9-18)13-24(17(3)4)29(23)15-25(30)28-22-11-10-20(14-21(22)26)33(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2-,27,28,30,31,32)/p+1

AuxInfo 1/6/N:19,20,21,22,1,2,3,4,5,7,6,8,9,10,23,24,25,11,12,14,15,13,16,17,18,33,27,28,26,29,30,31,32/E:(1,2,3,4)(6,7)(8,9)(12,13)(16,17)(23,24)(31,32)/F:m/E:m/CRV:29+1,30-1,33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSIHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;;;s18;s16s19s20;s17s21s22;d16s17s23;;s13s18;d18;;;s14s27d30d31;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.006,6.0104,0;-.006,7.0105,0;-.8675,.4975,0;.8675,.4975,0;1.7291,7.0155,0;0,-1,0;;.866,5.5104,0;.8571,7.5155,0;1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;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;0,2.0104,0;.8483,9.5155,0;.866,4.5104,0;-.866,4.5104,0;1.8527,8.5199,0;-.1473,8.5111,0;.8527,8.5155,0;2.6055,5.513,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-.4386,5.7598,0;-.4398,7.2592,0;-1.3001,.2469,0;1.3001,.2469,0;2.1606,7.2681,0;-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;1.2802,9.7674,0;.4142,9.7636,0;1.299,4.2604,0;

Duplicates CHEMBL102870_m2;CHEMBL1179859

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102870_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102870_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102870_m2.sdf

Formula	C₂₅H₂₉IN₃O₃S
MW	578.49
InChIKey	CIJXSHUKVKDCNT-CLQZGMQNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.58
logP	6.6327
PSA	101.52
MR	142.174
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.69133
PM7_Total_Energy_ev	-5300.51357
PM7_Electronic_Energy_ev	-48016.88676
PM7_Dipole_Debye	16.77446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.299
PM7_LUMO_Energy_ev	-4.694
PM7_COSMO_Area_square_ang	500.46
PM7_COSMO_Volue_cubic_ang	589.95
PM7_Electron_Affinity_ev	4.694
PM7_Ionization_Energy_ev	11.299
PM7_Energy_Gap_ev	6.605
PM7_Global_Hardness_ev	3.3025
PM7_Global_Softness_ev	0.3028009084027252
PM7_Chemical_Potential_ev	-7.9965
PM7_Electronigativity_ev	7.9965
PM7_Back_Donation_Energy_ev	-0.825625
PM7_Electrophilicity_ev	9.681152498107494
OPENEYE_Name	2-(2,6-diisopropyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(2-iodo-4-sulfamoyl-phenyl)acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C(C)C)CC(=O)Nc3ccc(cc3I)S(=O)(=O)N)C(C)C
Canonical_SMILES	O=C(Nc1ccc(cc1I)S(=O)(=O)N)C[n+]1c(cc(cc1C(C)C)c1ccccc1)C(C)C
InChI	1/C25H28IN3O3S/c1-16(2)23-12-19(18-8-6-5-7-9-18)13-24(17(3)4)29(23)15-25(30)28-22-11-10-20(14-21(22)26)33(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2-,27,28,30,31,32)/p+1/fC25H29IN3O3S/h28H,27H2/q+1
InChI_3D	1S/C25H28IN3O3S/c1-16(2)23-12-19(18-8-6-5-7-9-18)13-24(17(3)4)29(23)15-25(30)28-22-11-10-20(14-21(22)26)33(27,31)32/h5-14,16-17H,15H2,1-4H3,(H2-,27,28,30,31,32)/p+1
AuxInfo	1/6/N:19,20,21,22,1,2,3,4,5,7,6,8,9,10,23,24,25,11,12,14,15,13,16,17,18,33,27,28,26,29,30,31,32/E:(1,2,3,4)(6,7)(8,9)(12,13)(16,17)(23,24)(31,32)/F:m/E:m/CRV:29+1,30-1,33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSIHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;d4s5;d8s9s11;s6;s7d10;s10d13;s8;d9;;;;;;s18;s16s19s20;s17s21s22;d16s17s23;;s13s18;d18;;;s14s27d30d31;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s27;s28;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.006,6.0104,0;-.006,7.0105,0;-.8675,.4975,0;.8675,.4975,0;1.7291,7.0155,0;0,-1,0;;.866,5.5104,0;.8571,7.5155,0;1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;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;0,2.0104,0;.8483,9.5155,0;.866,4.5104,0;-.866,4.5104,0;1.8527,8.5199,0;-.1473,8.5111,0;.8527,8.5155,0;2.6055,5.513,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3012,-1.259,0;1.3012,-1.259,0;-.4386,5.7598,0;-.4398,7.2592,0;-1.3001,.2469,0;1.3001,.2469,0;2.1606,7.2681,0;-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;1.2802,9.7674,0;.4142,9.7636,0;1.299,4.2604,0;
Duplicates	CHEMBL102870_m2;CHEMBL1179859
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102870_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102870_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102870_m2.sdf