CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102794_p0 (2909)

Formula C₂₄H₂₈N₂O₄S

MW 440.56

InChIKey VTEVXXNMGHFODV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

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 3.15

logP 4.1522

PSA 75.3

MR 126.287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.2272

PM7_Total_Energy_ev -5053.78803

PM7_Electronic_Energy_ev -43458.37186

PM7_Dipole_Debye 2.31747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 449.02

PM7_COSMO_Volue_cubic_ang 525.77

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 2.7007753222836097

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

SMILES c1ccc(cc1)S(=O)(=O)N2CC3CC2CN3CCCOc4ccc(cc4)C(=O)C5CC5

Canonical_SMILES O=C(c1ccc(cc1)OCCCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccccc1)C1CC1

InChI 1/C24H28N2O4S/c27-24(18-7-8-18)19-9-11-22(12-10-19)30-14-4-13-25-16-21-15-20(25)17-26(21)31(28,29)23-5-2-1-3-6-23/h1-3,5-6,9-12,18,20-21H,4,7-8,13-17H2

InChI_3D 1S/C24H28N2O4S/c27-24(18-7-8-18)19-9-11-22(12-10-19)30-14-4-13-25-16-21-15-20(25)17-26(21)31(28,29)23-5-2-1-3-6-23/h1-3,5-6,9-12,18,20-21H,4,7-8,13-17H2/t20-,21-/m0/s1

AuxInfo 1/0/N:1,2,3,22,8,9,14,15,4,5,6,7,23,24,16,17,18,19,10,21,20,11,12,13,25,26,27,28,29,30,31/E:(2,3)(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:31.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s14;;;;s13s14s15;s16s17;s16s18;;s22;s22;s17s21s23;s18s20;d13;;;s11s24;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;/rC:-5.2362,3.0129,0;-4.3731,3.518,0;-5.2362,2.0129,0;2.6065,-4.5072,0;4.3415,-4.5034,0;2.6043,-3.502,0;4.3393,-3.4982,0;-3.5011,3.018,0;-4.3642,1.5129,0;3.4751,-5.0028,0;3.4707,-2.9924,0;-3.4922,2.0129,0;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;1.7342,-.9962,0;.8671,-.4981,0;2.6014,-1.4943,0;;-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;-5.67,3.2617,0;-4.3753,4.018,0;-5.6688,1.7623,0;2.1744,-4.7588,0;4.7747,-4.753,0;2.17,-3.2542,0;4.7725,-3.2485,0;-3.0696,3.2705,0;-4.3642,1.0129,0;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;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;

Duplicates CHEMBL102794_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p0.sdf

Formula	C₂₄H₂₈N₂O₄S
MW	440.56
InChIKey	VTEVXXNMGHFODV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
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	3.15
logP	4.1522
PSA	75.3
MR	126.287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.2272
PM7_Total_Energy_ev	-5053.78803
PM7_Electronic_Energy_ev	-43458.37186
PM7_Dipole_Debye	2.31747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	449.02
PM7_COSMO_Volue_cubic_ang	525.77
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	2.7007753222836097
OPENEYE_Name	[4-[3-[(1~{S},2~{R},4~{S},5~{R})-5-(benzenesulfonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]-cyclopropyl-methanone
SMILES	c1ccc(cc1)S(=O)(=O)N2CC3CC2CN3CCCOc4ccc(cc4)C(=O)C5CC5
Canonical_SMILES	O=C(c1ccc(cc1)OCCCN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccccc1)C1CC1
InChI	1/C24H28N2O4S/c27-24(18-7-8-18)19-9-11-22(12-10-19)30-14-4-13-25-16-21-15-20(25)17-26(21)31(28,29)23-5-2-1-3-6-23/h1-3,5-6,9-12,18,20-21H,4,7-8,13-17H2
InChI_3D	1S/C24H28N2O4S/c27-24(18-7-8-18)19-9-11-22(12-10-19)30-14-4-13-25-16-21-15-20(25)17-26(21)31(28,29)23-5-2-1-3-6-23/h1-3,5-6,9-12,18,20-21H,4,7-8,13-17H2/t20-,21-/m0/s1
AuxInfo	1/0/N:1,2,3,22,8,9,14,15,4,5,6,7,23,24,16,17,18,19,10,21,20,11,12,13,25,26,27,28,29,30,31/E:(2,3)(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:31.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s14;;;;s13s14s15;s16s17;s16s18;;s22;s22;s17s21s23;s18s20;d13;;;s11s24;s12s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;/rC:-5.2362,3.0129,0;-4.3731,3.518,0;-5.2362,2.0129,0;2.6065,-4.5072,0;4.3415,-4.5034,0;2.6043,-3.502,0;4.3393,-3.4982,0;-3.5011,3.018,0;-4.3642,1.5129,0;3.4751,-5.0028,0;3.4707,-2.9924,0;-3.4922,2.0129,0;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;1.7342,-.9962,0;.8671,-.4981,0;2.6014,-1.4943,0;;-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;-5.67,3.2617,0;-4.3753,4.018,0;-5.6688,1.7623,0;2.1744,-4.7588,0;4.7747,-4.753,0;2.17,-3.2542,0;4.7725,-3.2485,0;-3.0696,3.2705,0;-4.3642,1.0129,0;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;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;
Duplicates	CHEMBL102794_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102794_p0.sdf