CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6631 (2959)

Formula C₁₄H₁₆N₂O₃

MW 260.29

InChIKey LSGOTAXPWMCUCK-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.09

logP 0.6908

PSA 69.64

MR 76.7797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.24125

PM7_Total_Energy_ev -3194.36254

PM7_Electronic_Energy_ev -21478.30805

PM7_Dipole_Debye 0.70436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev -0.237

PM7_COSMO_Area_square_ang 278.71

PM7_COSMO_Volue_cubic_ang 307.42

PM7_Electron_Affinity_ev 0.237

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 2.521912260010971

OPENEYE_Name (3~{S},8~{a}~{S})-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

SMILES c1cc(ccc1CC2C(=O)N3CCCC3C(=O)N2)O

Canonical_SMILES O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@H]1CCC2

InChI 1/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/f/h15H

InChI_3D 1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1

AuxInfo 1/1/N:9,10,1,2,3,4,11,14,5,6,13,12,7,8,15,16,19,17,18/E:(3,4)(5,6)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s7s10;s8;s5s13;s7s13;s8s11s12;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s19;/rC:-3.0448,-1.4242,0;-3.3494,.2839,0;-4.0344,-1.6006,0;-4.3389,.1074,0;-2.7073,-.4828,0;-4.6865,-.8357,0;.868,-1.5037,0;.868,.5079,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-1.7228,-.3072,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;-5.6709,-1.0113,0;-2.7221,-1.8061,0;-3.1786,.7538,0;-4.2031,-2.0713,0;-4.66,.4908,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.1728,.4692,0;-1.8106,.185,0;-1.635,-.7995,0;-.4327,-1.2564,0;-5.841,-1.4815,0;

Duplicates ChEBI6631;ChEBI176817_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6631.sdf

Formula	C₁₄H₁₆N₂O₃
MW	260.29
InChIKey	LSGOTAXPWMCUCK-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.09
logP	0.6908
PSA	69.64
MR	76.7797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.24125
PM7_Total_Energy_ev	-3194.36254
PM7_Electronic_Energy_ev	-21478.30805
PM7_Dipole_Debye	0.70436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	-0.237
PM7_COSMO_Area_square_ang	278.71
PM7_COSMO_Volue_cubic_ang	307.42
PM7_Electron_Affinity_ev	0.237
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	2.521912260010971
OPENEYE_Name	(3~{S},8~{a}~{S})-3-[(4-hydroxyphenyl)methyl]-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES	c1cc(ccc1CC2C(=O)N3CCCC3C(=O)N2)O
Canonical_SMILES	O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N2[C@H]1CCC2
InChI	1/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/f/h15H
InChI_3D	1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/t11-,12-/m0/s1
AuxInfo	1/1/N:9,10,1,2,3,4,11,14,5,6,13,12,7,8,15,16,19,17,18/E:(3,4)(5,6)/F:m/E:m/rA:35cCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s9;s7s10;s8;s5s13;s7s13;s8s11s12;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s19;/rC:-3.0448,-1.4242,0;-3.3494,.2839,0;-4.0344,-1.6006,0;-4.3389,.1074,0;-2.7073,-.4828,0;-4.6865,-.8357,0;.868,-1.5037,0;.868,.5079,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-1.7228,-.3072,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;-5.6709,-1.0113,0;-2.7221,-1.8061,0;-3.1786,.7538,0;-4.2031,-2.0713,0;-4.66,.4908,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.1728,.4692,0;-1.8106,.185,0;-1.635,-.7995,0;-.4327,-1.2564,0;-5.841,-1.4815,0;
Duplicates	ChEBI6631;ChEBI176817_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6631.sdf