CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102283_p7 (2429)

Formula C₂₀H₂₉N₂O₄S

MW 393.52

InChIKey QTVBXBDQOCUNEN-IZKQEAOQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.92

logP 3.3272

PSA 76.5

MR 113.212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.81399

PM7_Total_Energy_ev -4570.34722

PM7_Electronic_Energy_ev -38479.74754

PM7_Dipole_Debye 11.02929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.092

PM7_LUMO_Energy_ev -3.74

PM7_COSMO_Area_square_ang 408.99

PM7_COSMO_Volue_cubic_ang 477.61

PM7_Electron_Affinity_ev 3.74

PM7_Ionization_Energy_ev 12.092

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -7.916

PM7_Electronigativity_ev 7.916

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 7.502760536398467

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

SMILES c1cc(ccc1C(=O)C2CC2)OCCC[NH+]3CC4CC3CN4S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)N1C[C@@H]2C[C@H]1C[N@H+]2CCCOc1ccc(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/p+1/fC20H29N2O4S/h21H/q+1

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/p+1/t17-,18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6/rA:56cCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-4.2225,-4.0742,0;-3.9097,-5.7808,0;-3.2338,-3.893,0;-2.921,-5.5995,0;-4.5555,-5.0172,0;-2.578,-4.6547,0;-5.5391,-5.1975,0;-6.8627,-5.9729,0;-6.5147,-6.9104,0;1.3099,.4988,0;0,1.018,0;1.7572,0,0;-5.8747,-6.1395,0;.8786,1.5322,0;.8934,-.5038,0;4.3597,2.5103,0;-.9231,-2.5905,0;-.5874,-1.6485,0;-1.2587,-3.5324,0;3.4922,2.0129,0;;1.7572,1.018,0;-6.187,-4.4358,0;3.1221,.6479,0;2.1273,2.3829,0;-1.5944,-4.4744,0;2.6247,1.5154,0;-4.5471,-3.6938,0;-4.0782,-6.2515,0;-3.0674,-3.4215,0;-2.5981,-5.9813,0;-7.3545,-6.063,0;-6.8662,-5.4729,0;-6.1911,-7.2916,0;-6.9461,-7.163,0;1.7061,.8038,0;1.7066,.1945,0;-.4922,.9302,0;-.1729,1.4872,0;2.2495,.0875,0;1.9296,-.4693,0;-5.4402,-6.3869,0;.8786,2.0322,0;.897,-1.0038,0;4.111,2.9441,0;4.6084,2.0766,0;4.7934,2.759,0;-.4521,-2.7583,0;-1.3941,-2.4226,0;-1.0584,-1.4806,0;-.1164,-1.8163,0;-.7877,-3.7003,0;-1.7297,-3.3646,0;3.7409,1.5791,0;3.2435,2.4466,0;-.4927,.0852,0;

Duplicates CHEMBL102283_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p7.sdf

Formula	C₂₀H₂₉N₂O₄S
MW	393.52
InChIKey	QTVBXBDQOCUNEN-IZKQEAOQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.92
logP	3.3272
PSA	76.5
MR	113.212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.81399
PM7_Total_Energy_ev	-4570.34722
PM7_Electronic_Energy_ev	-38479.74754
PM7_Dipole_Debye	11.02929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.092
PM7_LUMO_Energy_ev	-3.74
PM7_COSMO_Area_square_ang	408.99
PM7_COSMO_Volue_cubic_ang	477.61
PM7_Electron_Affinity_ev	3.74
PM7_Ionization_Energy_ev	12.092
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-7.916
PM7_Electronigativity_ev	7.916
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	7.502760536398467
OPENEYE_Name	cyclopropyl-[4-[3-[(1~{S},2~{R},4~{S},5~{R})-5-ethylsulfonyl-5-aza-2-azoniabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
SMILES	c1cc(ccc1C(=O)C2CC2)OCCC[NH+]3CC4CC3CN4S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)N1C[C@@H]2C[C@H]1C[N@H+]2CCCOc1ccc(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/p+1/fC20H29N2O4S/h21H/q+1
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/p+1/t17-,18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6/rA:56cCCCCCCCCCCCCCCCCCCCCN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-4.2225,-4.0742,0;-3.9097,-5.7808,0;-3.2338,-3.893,0;-2.921,-5.5995,0;-4.5555,-5.0172,0;-2.578,-4.6547,0;-5.5391,-5.1975,0;-6.8627,-5.9729,0;-6.5147,-6.9104,0;1.3099,.4988,0;0,1.018,0;1.7572,0,0;-5.8747,-6.1395,0;.8786,1.5322,0;.8934,-.5038,0;4.3597,2.5103,0;-.9231,-2.5905,0;-.5874,-1.6485,0;-1.2587,-3.5324,0;3.4922,2.0129,0;;1.7572,1.018,0;-6.187,-4.4358,0;3.1221,.6479,0;2.1273,2.3829,0;-1.5944,-4.4744,0;2.6247,1.5154,0;-4.5471,-3.6938,0;-4.0782,-6.2515,0;-3.0674,-3.4215,0;-2.5981,-5.9813,0;-7.3545,-6.063,0;-6.8662,-5.4729,0;-6.1911,-7.2916,0;-6.9461,-7.163,0;1.7061,.8038,0;1.7066,.1945,0;-.4922,.9302,0;-.1729,1.4872,0;2.2495,.0875,0;1.9296,-.4693,0;-5.4402,-6.3869,0;.8786,2.0322,0;.897,-1.0038,0;4.111,2.9441,0;4.6084,2.0766,0;4.7934,2.759,0;-.4521,-2.7583,0;-1.3941,-2.4226,0;-1.0584,-1.4806,0;-.1164,-1.8163,0;-.7877,-3.7003,0;-1.7297,-3.3646,0;3.7409,1.5791,0;3.2435,2.4466,0;-.4927,.0852,0;
Duplicates	CHEMBL102283_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102283_p7.sdf