CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191117 (2533401)

Formula C₂₂H₃₀N₄O₄S

MW 446.56

InChIKey DNPCJEGWCMLZLP-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 5.1279

PSA 113.78

MR 122.032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.22098

PM7_Total_Energy_ev -5209.58291

PM7_Electronic_Energy_ev -44322.46463

PM7_Dipole_Debye 8.67255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 455.8

PM7_COSMO_Volue_cubic_ang 516.47

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -5.357

PM7_Electronigativity_ev 5.357

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 3.6622574017355793

OPENEYE_Name 5-cyclohexyl-~{N}-[4-[[(3~{S},5~{R})-3,5-dimethyl-1-piperidyl]sulfonyl]phenyl]-1,3,4-oxadiazole-2-carboxamide

SMILES c1cc(ccc1NC(=O)c2nnc(o2)C3CCCCC3)S(=O)(=O)N4CC(CC(C4)C)C

Canonical_SMILES C[C@@H]1C[C@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)NC(=O)c1nnc(o1)C1CCCCC1

InChI 1/C22H30N4O4S/c1-15-12-16(2)14-26(13-15)31(28,29)19-10-8-18(9-11-19)23-20(27)22-25-24-21(30-22)17-6-4-3-5-7-17/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,23,27)/f/h23H

InChI_3D 1S/C22H30N4O4S/c1-15-12-16(2)14-26(13-15)31(28,29)19-10-8-18(9-11-19)23-20(27)22-25-24-21(30-22)17-6-4-3-5-7-17/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,23,27)/t15-,16+

AuxInfo 1/1/N:21,22,10,11,12,13,14,1,2,3,4,15,16,17,19,20,18,5,6,9,8,7,26,24,23,25,27,28,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(28,29)/F:m/E:m/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s10;s10;s11;s12;;;;s8s13s14;s15s16;s15s17;s19;s20;d7;d8s23;s16s17;s5s9;d9;;;s7s8;s6s25d28d29;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;0,4.0104,0;-.866,8.5208,0;-.3676,10.062,0;-.866,7.5208,0;2.6092,11.9657,0;2.3362,11.0037,0;1.9167,12.6872,0;1.3608,10.7606,0;.9413,12.4442,0;;-.8675,1.5027,0;.8675,1.5027,0;.6584,11.4797,0;-.8675,.4975,0;.8675,.4975,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.6757,9.1103,0;-1.3676,10.0632,0;0,2.0104,0;0,7.0208,0;-1.7321,7.0208,0;1,3.0104,0;-1,3.0104,0;-.0539,9.1121,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.9035,12.3699,0;3.0587,11.7469,0;2.8335,10.9523,0;2.3715,10.5049,0;1.7138,13.1442,0;2.3318,12.9659,0;1.565,10.3042,0;.9473,10.4795,0;.4443,12.4985,0;.9075,12.943,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2095,11.6998,0;-1.36,.5838,0;1.0376,.0273,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;.433,7.2708,0;

Duplicates CHEMBL5191117

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191117.sdf

Formula	C₂₂H₃₀N₄O₄S
MW	446.56
InChIKey	DNPCJEGWCMLZLP-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	5.1279
PSA	113.78
MR	122.032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.22098
PM7_Total_Energy_ev	-5209.58291
PM7_Electronic_Energy_ev	-44322.46463
PM7_Dipole_Debye	8.67255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	455.8
PM7_COSMO_Volue_cubic_ang	516.47
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-5.357
PM7_Electronigativity_ev	5.357
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	3.6622574017355793
OPENEYE_Name	5-cyclohexyl-~{N}-[4-[[(3~{S},5~{R})-3,5-dimethyl-1-piperidyl]sulfonyl]phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILES	c1cc(ccc1NC(=O)c2nnc(o2)C3CCCCC3)S(=O)(=O)N4CC(CC(C4)C)C
Canonical_SMILES	C[C@@H]1C[C@H](C)CN(C1)S(=O)(=O)c1ccc(cc1)NC(=O)c1nnc(o1)C1CCCCC1
InChI	1/C22H30N4O4S/c1-15-12-16(2)14-26(13-15)31(28,29)19-10-8-18(9-11-19)23-20(27)22-25-24-21(30-22)17-6-4-3-5-7-17/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,23,27)/f/h23H
InChI_3D	1S/C22H30N4O4S/c1-15-12-16(2)14-26(13-15)31(28,29)19-10-8-18(9-11-19)23-20(27)22-25-24-21(30-22)17-6-4-3-5-7-17/h8-11,15-17H,3-7,12-14H2,1-2H3,(H,23,27)/t15-,16+
AuxInfo	1/1/N:21,22,10,11,12,13,14,1,2,3,4,15,16,17,19,20,18,5,6,9,8,7,26,24,23,25,27,28,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)(15,16)(28,29)/F:m/E:m/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;;s10;s10;s11;s12;;;;s8s13s14;s15s16;s15s17;s19;s20;d7;d8s23;s16s17;s5s9;d9;;;s7s8;s6s25d28d29;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s26;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;0,6.0208,0;0,4.0104,0;-.866,8.5208,0;-.3676,10.062,0;-.866,7.5208,0;2.6092,11.9657,0;2.3362,11.0037,0;1.9167,12.6872,0;1.3608,10.7606,0;.9413,12.4442,0;;-.8675,1.5027,0;.8675,1.5027,0;.6584,11.4797,0;-.8675,.4975,0;.8675,.4975,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.6757,9.1103,0;-1.3676,10.0632,0;0,2.0104,0;0,7.0208,0;-1.7321,7.0208,0;1,3.0104,0;-1,3.0104,0;-.0539,9.1121,0;0,3.0104,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;2.9035,12.3699,0;3.0587,11.7469,0;2.8335,10.9523,0;2.3715,10.5049,0;1.7138,13.1442,0;2.3318,12.9659,0;1.565,10.3042,0;.9473,10.4795,0;.4443,12.4985,0;.9075,12.943,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2095,11.6998,0;-1.36,.5838,0;1.0376,.0273,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-1.933,-.978,0;2.6776,.3072,0;3.0837,.8861,0;2.5049,1.2922,0;.433,7.2708,0;
Duplicates	CHEMBL5191117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191117.sdf