CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180700_s0 (96487)

Formula C₁₉H₂₂O₅S

MW 362.44

InChIKey ZGQHJSXUOAALPI-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 4.48

PSA 89.05

MR 96.5578

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.71677

PM7_Total_Energy_ev -4284.10537

PM7_Electronic_Energy_ev -31802.70294

PM7_Dipole_Debye 4.86068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -0.185

PM7_COSMO_Area_square_ang 382.41

PM7_COSMO_Volue_cubic_ang 436.28

PM7_Electron_Affinity_ev 0.185

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 9.395

PM7_Global_Hardness_ev 4.6975

PM7_Global_Softness_ev 0.21287919105907396

PM7_Chemical_Potential_ev -4.8825

PM7_Electronigativity_ev 4.8825

PM7_Back_Donation_Energy_ev -1.174375

PM7_Electrophilicity_ev 2.5373928951569984

OPENEYE_Name [(1~{S})-1-benzyl-4-oxo-6-phenyl-hexyl] hydrogen sulfate

SMILES c1ccc(cc1)CCC(=O)CCC(Cc2ccccc2)OS(=O)(=O)O

Canonical_SMILES O=C(CC[C@H](OS(=O)(=O)O)Cc1ccccc1)CCc1ccccc1

InChI 1/C19H22O5S/c20-18(12-11-16-7-3-1-4-8-16)13-14-19(24-25(21,22)23)15-17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H22O5S/c20-18(12-11-16-7-3-1-4-8-16)13-14-19(24-25(21,22)23)15-17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,21,22,23)/t19-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,16,17,18,15,11,12,13,19,20,21,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(21,22,23)/F:1,2,3,4,5,6,7,8,9,10,14,16,17,18,15,11,12,13,19,20,23,21,22,24,25/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:25.6/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s13s14;s13;s17;s15s18;d13;;;;s19;d21d22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:;-6.0712,8.5156,0;-.8675,.4975,0;.8675,.4975,0;-5.2066,9.0181,0;-6.0741,7.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,8.5155,0;-5.2036,7.013,0;0,2.0104,0;-4.3301,7.5104,0;0,5.0104,0;0,3.0104,0;-3.4641,7.0104,0;0,4.0104,0;-.866,5.5104,0;-1.7321,6.0104,0;-2.5981,6.5104,0;.866,5.5104,0;-2.4641,8.7425,0;-.7321,7.7425,0;-1.0981,9.1085,0;-2.0981,7.3764,0;-1.5981,8.2425,0;0,-.5,0;-6.5042,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,9.5181,0;-6.5075,7.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,8.7668,0;-5.205,6.513,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;.5,4.0104,0;-.5,4.0104,0;-1.116,5.0774,0;-.616,5.9434,0;-1.9821,5.5774,0;-1.4821,6.4434,0;-2.8481,6.0774,0;-1.3481,9.5415,0;

Duplicates ChEBI180700_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180700_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180700_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180700_s0.sdf

Formula	C₁₉H₂₂O₅S
MW	362.44
InChIKey	ZGQHJSXUOAALPI-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	4.48
PSA	89.05
MR	96.5578
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.71677
PM7_Total_Energy_ev	-4284.10537
PM7_Electronic_Energy_ev	-31802.70294
PM7_Dipole_Debye	4.86068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-0.185
PM7_COSMO_Area_square_ang	382.41
PM7_COSMO_Volue_cubic_ang	436.28
PM7_Electron_Affinity_ev	0.185
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	9.395
PM7_Global_Hardness_ev	4.6975
PM7_Global_Softness_ev	0.21287919105907396
PM7_Chemical_Potential_ev	-4.8825
PM7_Electronigativity_ev	4.8825
PM7_Back_Donation_Energy_ev	-1.174375
PM7_Electrophilicity_ev	2.5373928951569984
OPENEYE_Name	[(1~{S})-1-benzyl-4-oxo-6-phenyl-hexyl] hydrogen sulfate
SMILES	c1ccc(cc1)CCC(=O)CCC(Cc2ccccc2)OS(=O)(=O)O
Canonical_SMILES	O=C(CC[C@H](OS(=O)(=O)O)Cc1ccccc1)CCc1ccccc1
InChI	1/C19H22O5S/c20-18(12-11-16-7-3-1-4-8-16)13-14-19(24-25(21,22)23)15-17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H22O5S/c20-18(12-11-16-7-3-1-4-8-16)13-14-19(24-25(21,22)23)15-17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,21,22,23)/t19-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,16,17,18,15,11,12,13,19,20,21,22,23,24,25/E:(3,4)(5,6)(7,8)(9,10)(21,22,23)/F:1,2,3,4,5,6,7,8,9,10,14,16,17,18,15,11,12,13,19,20,23,21,22,24,25/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:25.6/rA:47cCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s13s14;s13;s17;s15s18;d13;;;;s19;d21d22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:;-6.0712,8.5156,0;-.8675,.4975,0;.8675,.4975,0;-5.2066,9.0181,0;-6.0741,7.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,8.5155,0;-5.2036,7.013,0;0,2.0104,0;-4.3301,7.5104,0;0,5.0104,0;0,3.0104,0;-3.4641,7.0104,0;0,4.0104,0;-.866,5.5104,0;-1.7321,6.0104,0;-2.5981,6.5104,0;.866,5.5104,0;-2.4641,8.7425,0;-.7321,7.7425,0;-1.0981,9.1085,0;-2.0981,7.3764,0;-1.5981,8.2425,0;0,-.5,0;-6.5042,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,9.5181,0;-6.5075,7.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,8.7668,0;-5.205,6.513,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;.5,4.0104,0;-.5,4.0104,0;-1.116,5.0774,0;-.616,5.9434,0;-1.9821,5.5774,0;-1.4821,6.4434,0;-2.8481,6.0774,0;-1.3481,9.5415,0;
Duplicates	ChEBI180700_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180700_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180700_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180700_s0.sdf