CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105430_s0_p7 (5637)

Formula C₂₀H₂₇N₂O₇S

MW 439.5

InChIKey VQPXWWJGBZIGAX-BQQQMNDZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 1.3088

PSA 147.15

MR 113.221

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.06807

PM7_Total_Energy_ev -5430.6703

PM7_Electronic_Energy_ev -47420.18701

PM7_Dipole_Debye 9.52808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.935

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 404.52

PM7_COSMO_Volue_cubic_ang 517.87

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 11.935

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -7.759

PM7_Electronigativity_ev 7.759

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 7.208103568007663

OPENEYE_Name [(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[2-[4-(2-methoxy-2-oxo-ethoxy)phenyl]ethyl]ammonium

SMILES c1cc(ccc1CC[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OCC(=O)OC

Canonical_SMILES COC(=O)COc1ccc(cc1)CC[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O

InChI 1/C20H26N2O7S/c1-28-20(25)13-29-16-6-3-14(4-7-16)9-10-21-12-19(24)15-5-8-18(23)17(11-15)22-30(2,26)27/h3-8,11,19,21-24H,9-10,12-13H2,1-2H3/p+1/fC20H27N2O7S/h21H/q+1

InChI_3D 1S/C20H26N2O7S/c1-28-20(25)13-29-16-6-3-14(4-7-16)9-10-21-12-19(24)15-5-8-18(23)17(11-15)22-30(2,26)27/h3-8,11,19,21-24H,9-10,12-13H2,1-2H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,16,18,7,19,17,8,9,11,10,12,20,13,22,21,26,27,23,24,25,29,28,30/E:(3,4)(6,7)(26,27)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;;s8;s13;s16;;s9s19;s10;s18s19;d13;;;s12;s20;s11s17;s13s14;s15s21d24d25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s27;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-7.5027,0;-.8675,-6.4975,0;;0,-6,0;-.8675,-7.5027,0;0,2.0104,0;0,-8.0104,0;-1.7321,4.0104,0;-2.5981,2.5104,0;-2.3915,-10.3732,0;0,-1,0;-.866,3.5104,0;0,-2,0;0,-4,0;0,-5,0;-2.3856,-8.3732,0;0,-3,0;-1.7321,5.0104,0;-3.3886,-9.3703,0;-1.3886,-9.3762,0;0,-9.0104,0;-1,-5,0;0,3.0104,0;-2.5981,3.5104,0;-2.3886,-9.3732,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-7.7514,0;-1.3002,-6.2469,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-1.8915,-10.3747,0;-2.8915,-10.3717,0;-2.393,-10.8732,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-4,0;.5,-5,0;-2.8179,-8.1219,0;.5,-3,0;.433,-9.2604,0;-1.25,-4.567,0;-.5,-3,0;

Duplicates CHEMBL105430_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105430_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105430_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105430_s0_p7.sdf

Formula	C₂₀H₂₇N₂O₇S
MW	439.5
InChIKey	VQPXWWJGBZIGAX-BQQQMNDZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	1.3088
PSA	147.15
MR	113.221
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.06807
PM7_Total_Energy_ev	-5430.6703
PM7_Electronic_Energy_ev	-47420.18701
PM7_Dipole_Debye	9.52808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.935
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	404.52
PM7_COSMO_Volue_cubic_ang	517.87
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	11.935
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-7.759
PM7_Electronigativity_ev	7.759
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	7.208103568007663
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[2-[4-(2-methoxy-2-oxo-ethoxy)phenyl]ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]CC(c2ccc(c(c2)NS(=O)(=O)C)O)O)OCC(=O)OC
Canonical_SMILES	COC(=O)COc1ccc(cc1)CC[NH2+]C[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O
InChI	1/C20H26N2O7S/c1-28-20(25)13-29-16-6-3-14(4-7-16)9-10-21-12-19(24)15-5-8-18(23)17(11-15)22-30(2,26)27/h3-8,11,19,21-24H,9-10,12-13H2,1-2H3/p+1/fC20H27N2O7S/h21H/q+1
InChI_3D	1S/C20H26N2O7S/c1-28-20(25)13-29-16-6-3-14(4-7-16)9-10-21-12-19(24)15-5-8-18(23)17(11-15)22-30(2,26)27/h3-8,11,19,21-24H,9-10,12-13H2,1-2H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,16,18,7,19,17,8,9,11,10,12,20,13,22,21,26,27,23,24,25,29,28,30/E:(3,4)(6,7)(26,27)/F:m/E:m/CRV:30.6/rA:57cCCCCCCCCCCCCCCCCCCCCNN+OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s7;s4d5;s6d10;;;;s8;s13;s16;;s9s19;s10;s18s19;d13;;;s12;s20;s11s17;s13s14;s15s21d24d25;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s27;s22;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-6.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-7.5027,0;-.8675,-6.4975,0;;0,-6,0;-.8675,-7.5027,0;0,2.0104,0;0,-8.0104,0;-1.7321,4.0104,0;-2.5981,2.5104,0;-2.3915,-10.3732,0;0,-1,0;-.866,3.5104,0;0,-2,0;0,-4,0;0,-5,0;-2.3856,-8.3732,0;0,-3,0;-1.7321,5.0104,0;-3.3886,-9.3703,0;-1.3886,-9.3762,0;0,-9.0104,0;-1,-5,0;0,3.0104,0;-2.5981,3.5104,0;-2.3886,-9.3732,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-6.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-7.7514,0;-1.3002,-6.2469,0;-3.0981,2.5104,0;-2.0981,2.5104,0;-2.5981,2.0104,0;-1.8915,-10.3747,0;-2.8915,-10.3717,0;-2.393,-10.8732,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;.5,-2,0;-.5,-2,0;-.5,-4,0;.5,-4,0;.5,-5,0;-2.8179,-8.1219,0;.5,-3,0;.433,-9.2604,0;-1.25,-4.567,0;-.5,-3,0;
Duplicates	CHEMBL105430_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105430_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105430_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105430_s0_p7.sdf