CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101309 (1394)

Formula C₂₉H₄₃NO₄S

MW 501.72

InChIKey PTQXTEKSNBVPQJ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.36

logP 8.7578

PSA 80.85

MR 147.094

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.30427

PM7_Total_Energy_ev -5688.41267

PM7_Electronic_Energy_ev -59696.17855

PM7_Dipole_Debye 3.06938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.143

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 520.86

PM7_COSMO_Volue_cubic_ang 664.91

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 9.143

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -4.75

PM7_Electronigativity_ev 4.75

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.5680059185067154

OPENEYE_Name (2,6-diisopropylphenyl) ~{N}-[2-(2,4,6-triisopropylphenyl)acetyl]sulfamate

SMILES c1cc(c(c(c1)C(C)C)OS(=O)(=O)NC(=O)Cc2c(cc(cc2C(C)C)C(C)C)C(C)C)C(C)C

Canonical_SMILES O=C(NS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C)Cc1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI 1/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)/f/h30H

InChI_3D 1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)

AuxInfo 1/1/N:18,19,14,15,16,17,20,21,22,23,1,2,3,4,5,24,27,25,26,28,29,8,6,7,9,10,11,13,12,30,31,32,33,34,35/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)(20,21)(23,24)(25,26)(32,33)/F:m/E:m/CRV:35.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4s5;s4;d5;d9s10;d6s7;;;;;;;;;;;;s11s13;s6s14s15;s7s16s17;s8s18s19;s9s20s21;s10s22s23;s13;d13;;;s12;s30d32d33s34;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.1391,9.4685,0;-1.6417,8.601,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1392,9.4656,0;.3635,8.5979,0;-1.1391,7.7304,0;-.134,7.7245,0;0,2.0104,0;.866,5.9925,0;-2.8831,1.5057,0;-1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-1.1481,11.4811,0;-2.8802,10.4811,0;2.1105,9.6031,0;3.1134,8.606,0;-2.5062,7.3684,0;-2.1442,6.0013,0;.366,6.8585,0;-2.3856,2.3732,0;2.3856,2.3732,0;-2.0142,10.9811,0;2.1134,8.6031,0;-1.6417,6.8659,0;.366,5.1264,0;1.866,5.9925,0;1.7321,4.7604,0;1.366,3.3944,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.1102,9.9018,0;-2.1417,8.6017,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;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;-.8981,11.0481,0;-1.3981,11.9141,0;-.7151,11.7311,0;-3.1302,10.9141,0;-2.6302,10.0481,0;-3.3132,10.2311,0;1.6105,9.6016,0;2.6105,9.6046,0;2.109,10.1031,0;3.1149,8.106,0;3.112,9.106,0;3.6134,8.6075,0;-2.7575,6.9362,0;-2.2549,7.8007,0;-2.9385,7.6197,0;-1.7119,5.7501,0;-2.5765,6.2526,0;-2.3955,5.5691,0;-.067,6.6085,0;.799,7.1085,0;-2.8194,2.6219,0;2.1369,2.807,0;-2.2642,11.4141,0;2.1149,8.1031,0;-1.2094,6.6146,0;-.134,5.1264,0;

Duplicates CHEMBL101309

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101309.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101309.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101309.sdf

Formula	C₂₉H₄₃NO₄S
MW	501.72
InChIKey	PTQXTEKSNBVPQJ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.36
logP	8.7578
PSA	80.85
MR	147.094
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.30427
PM7_Total_Energy_ev	-5688.41267
PM7_Electronic_Energy_ev	-59696.17855
PM7_Dipole_Debye	3.06938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.143
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	520.86
PM7_COSMO_Volue_cubic_ang	664.91
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	9.143
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-4.75
PM7_Electronigativity_ev	4.75
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.5680059185067154
OPENEYE_Name	(2,6-diisopropylphenyl) ~{N}-[2-(2,4,6-triisopropylphenyl)acetyl]sulfamate
SMILES	c1cc(c(c(c1)C(C)C)OS(=O)(=O)NC(=O)Cc2c(cc(cc2C(C)C)C(C)C)C(C)C)C(C)C
Canonical_SMILES	O=C(NS(=O)(=O)Oc1c(cccc1C(C)C)C(C)C)Cc1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI	1/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)/f/h30H
InChI_3D	1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)
AuxInfo	1/1/N:18,19,14,15,16,17,20,21,22,23,1,2,3,4,5,24,27,25,26,28,29,8,6,7,9,10,11,13,12,30,31,32,33,34,35/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)(20,21)(23,24)(25,26)(32,33)/F:m/E:m/CRV:35.6/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4s5;s4;d5;d9s10;d6s7;;;;;;;;;;;;s11s13;s6s14s15;s7s16s17;s8s18s19;s9s20s21;s10s22s23;s13;d13;;;s12;s30d32d33s34;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.1391,9.4685,0;-1.6417,8.601,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1392,9.4656,0;.3635,8.5979,0;-1.1391,7.7304,0;-.134,7.7245,0;0,2.0104,0;.866,5.9925,0;-2.8831,1.5057,0;-1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-1.1481,11.4811,0;-2.8802,10.4811,0;2.1105,9.6031,0;3.1134,8.606,0;-2.5062,7.3684,0;-2.1442,6.0013,0;.366,6.8585,0;-2.3856,2.3732,0;2.3856,2.3732,0;-2.0142,10.9811,0;2.1134,8.6031,0;-1.6417,6.8659,0;.366,5.1264,0;1.866,5.9925,0;1.7321,4.7604,0;1.366,3.3944,0;0,3.7604,0;.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.1102,9.9018,0;-2.1417,8.6017,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;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;-.8981,11.0481,0;-1.3981,11.9141,0;-.7151,11.7311,0;-3.1302,10.9141,0;-2.6302,10.0481,0;-3.3132,10.2311,0;1.6105,9.6016,0;2.6105,9.6046,0;2.109,10.1031,0;3.1149,8.106,0;3.112,9.106,0;3.6134,8.6075,0;-2.7575,6.9362,0;-2.2549,7.8007,0;-2.9385,7.6197,0;-1.7119,5.7501,0;-2.5765,6.2526,0;-2.3955,5.5691,0;-.067,6.6085,0;.799,7.1085,0;-2.8194,2.6219,0;2.1369,2.807,0;-2.2642,11.4141,0;2.1149,8.1031,0;-1.2094,6.6146,0;-.134,5.1264,0;
Duplicates	CHEMBL101309
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101309.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101309.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101309.sdf