CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102283_p0 (2428)

Formula C₂₀H₂₈N₂O₄S

MW 392.51

InChIKey QTVBXBDQOCUNEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.113

PSA 75.3

MR 112.249

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.95074

PM7_Total_Energy_ev -4563.07998

PM7_Electronic_Energy_ev -36853.49195

PM7_Dipole_Debye 2.77286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.395

PM7_COSMO_Area_square_ang 412.66

PM7_COSMO_Volue_cubic_ang 471.86

PM7_Electron_Affinity_ev 0.395

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.811

PM7_Global_Hardness_ev 4.4055

PM7_Global_Softness_ev 0.22698899103393486

PM7_Chemical_Potential_ev -4.8005

PM7_Electronigativity_ev 4.8005

PM7_Back_Donation_Energy_ev -1.101375

PM7_Electrophilicity_ev 2.6154579786630348

OPENEYE_Name cyclopropyl-[4-[3-[(1~{S},2~{R},4~{S},5~{R})-5-ethylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone

SMILES c1cc(ccc1C(=O)C2CC2)OCCCN3CC4CC3CN4S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(cc1)C(=O)C1CC1

InChI 1/C20H28N2O4S/c1-2-27(24,25)22-14-17-12-18(22)13-21(17)10-3-11-26-19-8-6-16(7-9-19)20(23)15-4-5-15/h6-9,15,17-18H,2-5,10-14H2,1H3

InChI_3D 1S/C20H28N2O4S/c1-2-27(24,25)22-14-17-12-18(22)13-21(17)10-3-11-26-19-8-6-16(7-9-19)20(23)15-4-5-15/h6-9,15,17-18H,2-5,10-14H2,1H3/t17-,18-/m0/s1

AuxInfo 1/0/N:16,20,17,8,9,1,2,3,4,18,19,10,11,12,13,5,15,14,6,7,21,22,23,24,25,26,27/E:(4,5)(6,7)(8,9)(24,25)/CRV:27.6/rA:55cCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;;s7s8s9;s10s11;s10s12;;;s17;s17;s16;s11s15s18;s12s14;d7;;;s6s19;s20s22d24d25;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:2.6065,-4.5072,0;4.3415,-4.5034,0;2.6043,-3.502,0;4.3393,-3.4982,0;3.4751,-5.0028,0;3.4707,-2.9924,0;3.4773,-6.0028,0;4.0045,-7.4433,0;4.989,-7.2679,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;4.3445,-6.5009,0;-.8786,1.5322,0;-.8638,-.5038,0;-4.3597,2.5103,0;1.7342,-.9962,0;.8671,-.4981,0;2.6014,-1.4943,0;-3.4922,2.0129,0;;-1.7572,1.018,0;2.6124,-6.5047,0;-2.1273,2.3829,0;-3.1221,.6479,0;3.4685,-1.9924,0;-2.6247,1.5154,0;2.1744,-4.7588,0;4.7747,-4.753,0;2.17,-3.2542,0;4.7725,-3.2485,0;4.0056,-7.9433,0;3.5119,-7.3577,0;5.4218,-7.0174,0;5.1607,-7.7374,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;4.6653,-6.1174,0;-.8786,2.0322,0;-.8602,-1.0038,0;-4.111,2.9441,0;-4.6084,2.0766,0;-4.7934,2.759,0;1.9833,-.5626,0;1.4852,-1.4297,0;.6181,-.9317,0;1.1162,-.0645,0;2.8504,-1.0607,0;2.3523,-1.9278,0;-3.2435,2.4466,0;-3.7409,1.5791,0;

Duplicates CHEMBL102283_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p0.sdf

Formula	C₂₀H₂₈N₂O₄S
MW	392.51
InChIKey	QTVBXBDQOCUNEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.113
PSA	75.3
MR	112.249
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.95074
PM7_Total_Energy_ev	-4563.07998
PM7_Electronic_Energy_ev	-36853.49195
PM7_Dipole_Debye	2.77286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.395
PM7_COSMO_Area_square_ang	412.66
PM7_COSMO_Volue_cubic_ang	471.86
PM7_Electron_Affinity_ev	0.395
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.811
PM7_Global_Hardness_ev	4.4055
PM7_Global_Softness_ev	0.22698899103393486
PM7_Chemical_Potential_ev	-4.8005
PM7_Electronigativity_ev	4.8005
PM7_Back_Donation_Energy_ev	-1.101375
PM7_Electrophilicity_ev	2.6154579786630348
OPENEYE_Name	cyclopropyl-[4-[3-[(1~{S},2~{R},4~{S},5~{R})-5-ethylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
SMILES	c1cc(ccc1C(=O)C2CC2)OCCCN3CC4CC3CN4S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(cc1)C(=O)C1CC1
InChI	1/C20H28N2O4S/c1-2-27(24,25)22-14-17-12-18(22)13-21(17)10-3-11-26-19-8-6-16(7-9-19)20(23)15-4-5-15/h6-9,15,17-18H,2-5,10-14H2,1H3
InChI_3D	1S/C20H28N2O4S/c1-2-27(24,25)22-14-17-12-18(22)13-21(17)10-3-11-26-19-8-6-16(7-9-19)20(23)15-4-5-15/h6-9,15,17-18H,2-5,10-14H2,1H3/t17-,18-/m0/s1
AuxInfo	1/0/N:16,20,17,8,9,1,2,3,4,18,19,10,11,12,13,5,15,14,6,7,21,22,23,24,25,26,27/E:(4,5)(6,7)(8,9)(24,25)/CRV:27.6/rA:55cCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;;;s7s8s9;s10s11;s10s12;;;s17;s17;s16;s11s15s18;s12s14;d7;;;s6s19;s20s22d24d25;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:2.6065,-4.5072,0;4.3415,-4.5034,0;2.6043,-3.502,0;4.3393,-3.4982,0;3.4751,-5.0028,0;3.4707,-2.9924,0;3.4773,-6.0028,0;4.0045,-7.4433,0;4.989,-7.2679,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;4.3445,-6.5009,0;-.8786,1.5322,0;-.8638,-.5038,0;-4.3597,2.5103,0;1.7342,-.9962,0;.8671,-.4981,0;2.6014,-1.4943,0;-3.4922,2.0129,0;;-1.7572,1.018,0;2.6124,-6.5047,0;-2.1273,2.3829,0;-3.1221,.6479,0;3.4685,-1.9924,0;-2.6247,1.5154,0;2.1744,-4.7588,0;4.7747,-4.753,0;2.17,-3.2542,0;4.7725,-3.2485,0;4.0056,-7.9433,0;3.5119,-7.3577,0;5.4218,-7.0174,0;5.1607,-7.7374,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;4.6653,-6.1174,0;-.8786,2.0322,0;-.8602,-1.0038,0;-4.111,2.9441,0;-4.6084,2.0766,0;-4.7934,2.759,0;1.9833,-.5626,0;1.4852,-1.4297,0;.6181,-.9317,0;1.1162,-.0645,0;2.8504,-1.0607,0;2.3523,-1.9278,0;-3.2435,2.4466,0;-3.7409,1.5791,0;
Duplicates	CHEMBL102283_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p0.sdf