CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192526 (106088)

Formula C₂₀H₁₈NO₆

MW 368.37

InChIKey DAEYIVCTQUFNTM-PAWOXKEXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 2.3102

PSA 112.93

MR 96.2725

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.61929

PM7_Total_Energy_ev -4660.19664

PM7_Electronic_Energy_ev -35050.47047

PM7_Dipole_Debye 17.57875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.337

PM7_LUMO_Energy_ev 1.143

PM7_COSMO_Area_square_ang 367.85

PM7_COSMO_Volue_cubic_ang 418.02

PM7_Electron_Affinity_ev -1.143

PM7_Ionization_Energy_ev 5.337

PM7_Energy_Gap_ev 6.48

PM7_Global_Hardness_ev 3.24

PM7_Global_Softness_ev 0.30864197530864196

PM7_Chemical_Potential_ev -2.097

PM7_Electronigativity_ev 2.097

PM7_Back_Donation_Energy_ev -0.81

PM7_Electrophilicity_ev 0.6786125

OPENEYE_Name (2~{S})-2-[[(3~{R})-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)c2ccc3c(c2O)C(=O)OC(C3)C

Canonical_SMILES C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1

InChI 1/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/p-1/fC20H18NO6/h21H/q-1

InChI_3D 1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1

AuxInfo 1/1/N:18,1,2,3,6,7,5,4,16,19,17,11,10,9,20,8,12,14,15,13,21,27,24,22,25,23,26/E:(3,4)(5,6)(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNO-OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;s8;s9;;s10;s16;s17;s11;s15s19;s14s20;s15;d13;d14;d15;s13s17;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s27;/rC:-6.0787,3.4927,0;-5.2156,3.9978,0;-6.0786,2.4927,0;;.868,-.4978,0;-4.3435,3.4978,0;-5.2065,1.9927,0;1.7374,1.0057,0;0,1.0057,0;1.736,-.0012,0;-4.3346,2.4927,0;.868,1.5138,0;2.6052,1.5109,0;-.8675,1.5031,0;-3.097,.6304,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;-3.4671,1.9953,0;-2.5996,1.4979,0;-1.732,1.0005,0;-2.5944,-.2341,0;2.6051,2.5109,0;-.8705,2.5031,0;-4.097,.6274,0;3.4774,1.0034,0;.8676,2.5138,0;-6.5124,3.7414,0;-5.2178,4.4978,0;-6.5112,2.242,0;-.4327,-.2506,0;.8677,-.9978,0;-3.912,3.7504,0;-5.2065,1.4927,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;-3.2184,2.4291,0;-3.7158,1.5616,0;-2.3509,1.9317,0;-1.7305,.5005,0;.4345,2.7636,0;

Duplicates ChEBI192526

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192526.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192526.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192526.sdf

Formula	C₂₀H₁₈NO₆
MW	368.37
InChIKey	DAEYIVCTQUFNTM-PAWOXKEXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	2.3102
PSA	112.93
MR	96.2725
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.61929
PM7_Total_Energy_ev	-4660.19664
PM7_Electronic_Energy_ev	-35050.47047
PM7_Dipole_Debye	17.57875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.337
PM7_LUMO_Energy_ev	1.143
PM7_COSMO_Area_square_ang	367.85
PM7_COSMO_Volue_cubic_ang	418.02
PM7_Electron_Affinity_ev	-1.143
PM7_Ionization_Energy_ev	5.337
PM7_Energy_Gap_ev	6.48
PM7_Global_Hardness_ev	3.24
PM7_Global_Softness_ev	0.30864197530864196
PM7_Chemical_Potential_ev	-2.097
PM7_Electronigativity_ev	2.097
PM7_Back_Donation_Energy_ev	-0.81
PM7_Electrophilicity_ev	0.6786125
OPENEYE_Name	(2~{S})-2-[[(3~{R})-8-hydroxy-3-methyl-1-oxo-isochromane-7-carbonyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)c2ccc3c(c2O)C(=O)OC(C3)C
Canonical_SMILES	C[C@H]1OC(=O)c2c(C1)ccc(c2O)C(=O)N[C@H](C(=O)O)Cc1ccccc1
InChI	1/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/p-1/fC20H18NO6/h21H/q-1
InChI_3D	1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/t11-,15+/m1/s1
AuxInfo	1/1/N:18,1,2,3,6,7,5,4,16,19,17,11,10,9,20,8,12,14,15,13,21,27,24,22,25,23,26/E:(3,4)(5,6)(24,25)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNO-OOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5d8;d6s7;s8d9;s8;s9;;s10;s16;s17;s11;s15s19;s14s20;s15;d13;d14;d15;s13s17;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s18;s18;s18;s19;s19;s20;s21;s27;/rC:-6.0787,3.4927,0;-5.2156,3.9978,0;-6.0786,2.4927,0;;.868,-.4978,0;-4.3435,3.4978,0;-5.2065,1.9927,0;1.7374,1.0057,0;0,1.0057,0;1.736,-.0012,0;-4.3346,2.4927,0;.868,1.5138,0;2.6052,1.5109,0;-.8675,1.5031,0;-3.097,.6304,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;-3.4671,1.9953,0;-2.5996,1.4979,0;-1.732,1.0005,0;-2.5944,-.2341,0;2.6051,2.5109,0;-.8705,2.5031,0;-4.097,.6274,0;3.4774,1.0034,0;.8676,2.5138,0;-6.5124,3.7414,0;-5.2178,4.4978,0;-6.5112,2.242,0;-.4327,-.2506,0;.8677,-.9978,0;-3.912,3.7504,0;-5.2065,1.4927,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;-3.2184,2.4291,0;-3.7158,1.5616,0;-2.3509,1.9317,0;-1.7305,.5005,0;.4345,2.7636,0;
Duplicates	ChEBI192526
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192526.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192526.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192526.sdf