CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189283_s0 (103532)

Formula C₂₀H₂₁NO₆

MW 371.39

InChIKey VDFNZTMTSRBUGD-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 2.9857

PSA 102.68

MR 97.7542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.00963

PM7_Total_Energy_ev -4698.09112

PM7_Electronic_Energy_ev -35410.46078

PM7_Dipole_Debye 6.23029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.974

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 397.87

PM7_COSMO_Volue_cubic_ang 438.18

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 9.974

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -5.5535

PM7_Electronigativity_ev 5.5535

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 3.4884472627530823

OPENEYE_Name [(~{S})-[5-(3-methylbutanoylcarbamoyl)-4-oxo-pyran-2-yl]-phenyl-methyl] acetate

SMILES c1ccc(cc1)C(c2cc(=O)c(co2)C(=O)NC(=O)CC(C)C)OC(=O)C

Canonical_SMILES CC(CC(=O)NC(=O)c1coc(cc1=O)[C@H](c1ccccc1)OC(=O)C)C

InChI 1/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)/f/h21H

InChI_3D 1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)/t19-/m0/s1

AuxInfo 1/1/N:16,17,15,1,2,3,4,5,18,7,8,20,14,6,9,11,10,13,19,12,21,25,22,24,23,26,27/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s9;s9;;;s14;;;s13;s6s10;s16s17s18;s12s13;d11;d12;d13;d14;s8s10;s14s19;s1;s2;s3;s4;s5;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;/rC:-4.3465,3.4976,0;-3.4834,4.0027,0;-4.3465,2.4976,0;-2.6114,3.5027,0;-3.4745,1.9976,0;-2.6025,2.4976,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;1.7328,-.0038,0;2.5966,-1.505,0;-.2376,2.8706,0;.2599,3.7381,0;4.8289,-1.3743,0;3.8314,.3592,0;3.4634,-1.0063,0;-1.735,2.0001,0;4.3301,-.5075,0;1.7313,-1.0038,0;0,-1,0;2.5995,.495,0;2.5952,-2.505,0;.265,2.006,0;0,2.0104,0;-1.2376,2.8676,0;-4.7803,3.7464,0;-3.4856,4.5027,0;-4.7791,2.247,0;-2.1799,3.7552,0;-3.4745,1.4976,0;-1.3001,.2469,0;1.3012,1.7514,0;-.1739,3.9868,0;.6936,3.4894,0;.5086,4.1718,0;4.3955,-1.6236,0;5.2623,-1.1249,0;5.0783,-1.8076,0;4.2648,.6086,0;3.398,.1099,0;3.582,.7926,0;3.7128,-1.4396,0;3.214,-.5729,0;-1.9837,1.5664,0;4.7635,-.2582,0;1.298,-1.2531,0;

Duplicates ChEBI189283_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189283_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189283_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189283_s0.sdf

Formula	C₂₀H₂₁NO₆
MW	371.39
InChIKey	VDFNZTMTSRBUGD-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	2.9857
PSA	102.68
MR	97.7542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.00963
PM7_Total_Energy_ev	-4698.09112
PM7_Electronic_Energy_ev	-35410.46078
PM7_Dipole_Debye	6.23029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.974
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	397.87
PM7_COSMO_Volue_cubic_ang	438.18
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	9.974
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-5.5535
PM7_Electronigativity_ev	5.5535
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	3.4884472627530823
OPENEYE_Name	[(~{S})-[5-(3-methylbutanoylcarbamoyl)-4-oxo-pyran-2-yl]-phenyl-methyl] acetate
SMILES	c1ccc(cc1)C(c2cc(=O)c(co2)C(=O)NC(=O)CC(C)C)OC(=O)C
Canonical_SMILES	CC(CC(=O)NC(=O)c1coc(cc1=O)[C@H](c1ccccc1)OC(=O)C)C
InChI	1/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)/f/h21H
InChI_3D	1S/C20H21NO6/c1-12(2)9-18(24)21-20(25)15-11-26-17(10-16(15)23)19(27-13(3)22)14-7-5-4-6-8-14/h4-8,10-12,19H,9H2,1-3H3,(H,21,24,25)/t19-/m0/s1
AuxInfo	1/1/N:16,17,15,1,2,3,4,5,18,7,8,20,14,6,9,11,10,13,19,12,21,25,22,24,23,26,27/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d8;d7;s7s9;s9;;;s14;;;s13;s6s10;s16s17s18;s12s13;d11;d12;d13;d14;s8s10;s14s19;s1;s2;s3;s4;s5;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;/rC:-4.3465,3.4976,0;-3.4834,4.0027,0;-4.3465,2.4976,0;-2.6114,3.5027,0;-3.4745,1.9976,0;-2.6025,2.4976,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;;1.7328,-.0038,0;2.5966,-1.505,0;-.2376,2.8706,0;.2599,3.7381,0;4.8289,-1.3743,0;3.8314,.3592,0;3.4634,-1.0063,0;-1.735,2.0001,0;4.3301,-.5075,0;1.7313,-1.0038,0;0,-1,0;2.5995,.495,0;2.5952,-2.505,0;.265,2.006,0;0,2.0104,0;-1.2376,2.8676,0;-4.7803,3.7464,0;-3.4856,4.5027,0;-4.7791,2.247,0;-2.1799,3.7552,0;-3.4745,1.4976,0;-1.3001,.2469,0;1.3012,1.7514,0;-.1739,3.9868,0;.6936,3.4894,0;.5086,4.1718,0;4.3955,-1.6236,0;5.2623,-1.1249,0;5.0783,-1.8076,0;4.2648,.6086,0;3.398,.1099,0;3.582,.7926,0;3.7128,-1.4396,0;3.214,-.5729,0;-1.9837,1.5664,0;4.7635,-.2582,0;1.298,-1.2531,0;
Duplicates	ChEBI189283_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189283_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189283_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189283_s0.sdf