CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183376_t1 (98188)

Formula C₁₅H₁₉NO₆

MW 309.32

InChIKey PSDXAFDWIGRDMD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.9438

PSA 98.33

MR 80.0353

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.8627

PM7_Total_Energy_ev -4055.46763

PM7_Electronic_Energy_ev -27545.37111

PM7_Dipole_Debye 5.19622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.83

PM7_LUMO_Energy_ev -0.989

PM7_COSMO_Area_square_ang 346.11

PM7_COSMO_Volue_cubic_ang 372.19

PM7_Electron_Affinity_ev 0.989

PM7_Ionization_Energy_ev 8.83

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.9095

PM7_Electronigativity_ev 4.9095

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.0739944203545466

OPENEYE_Name methyl 5-[(~{E})-[(~{E})-2-ethoxycarbonyl-3-hydroxy-hex-2-enylidene]amino]furan-2-carboxylate

SMILES c1cc(oc1C(=O)OC)N=CC(=C(CCC)O)C(=O)OCC

Canonical_SMILES CCC/C(=C(C(=O)OCC)/C=N/c1ccc(o1)C(=O)OC)/O

InChI 1/C15H19NO6/c1-4-6-11(17)10(14(18)21-5-2)9-16-13-8-7-12(22-13)15(19)20-3/h7-9,17H,4-6H2,1-3H3

InChI_3D 1S/C15H19NO6/c1-4-6-11(17)10(14(18)21-5-2)9-16-13-8-7-12(22-13)15(19)20-3/h7-9,17H,4-6H2,1-3H3/b11-10+,16-9+

AuxInfo 1/0/N:10,11,12,14,15,13,1,2,5,7,8,3,4,9,6,16,18,19,17,21,22,20/rA:41nCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s5;w7;s7;;;;s8;s10s13;s11;s4w5;d6;s8;d9;s3s4;s6s12;s9s15;s1;s2;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.4256,2.545,0;4.1678,1.8749,0;3.6348,3.5229,0;7.0222,2.7979,0;5.0049,5.7863,0;-2.9517,.8996,0;5.1193,2.1825,0;6.0707,2.4902,0;4.7956,4.8084,0;2.2648,1.2595,0;-1.466,2.2385,0;3.9585,.897,0;2.8926,4.193,0;.5008,1.5426,0;-2.0006,.591,0;4.5863,3.8306,0;-.2944,-.4041,0;1.2949,-.4049,0;2.103,2.5724,0;6.8684,3.2736,0;7.1761,2.3222,0;7.498,2.9517,0;4.516,5.8909,0;5.4938,5.6816,0;5.1095,6.2752,0;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;4.9654,2.6583,0;5.2731,1.7068,0;6.2246,2.0145,0;5.9169,2.966,0;5.2845,4.7038,0;4.3067,4.9131,0;3.4827,.7432,0;

Duplicates ChEBI183376_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t1.sdf

Formula	C₁₅H₁₉NO₆
MW	309.32
InChIKey	PSDXAFDWIGRDMD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.9438
PSA	98.33
MR	80.0353
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.8627
PM7_Total_Energy_ev	-4055.46763
PM7_Electronic_Energy_ev	-27545.37111
PM7_Dipole_Debye	5.19622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.83
PM7_LUMO_Energy_ev	-0.989
PM7_COSMO_Area_square_ang	346.11
PM7_COSMO_Volue_cubic_ang	372.19
PM7_Electron_Affinity_ev	0.989
PM7_Ionization_Energy_ev	8.83
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.9095
PM7_Electronigativity_ev	4.9095
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.0739944203545466
OPENEYE_Name	methyl 5-[(~{E})-[(~{E})-2-ethoxycarbonyl-3-hydroxy-hex-2-enylidene]amino]furan-2-carboxylate
SMILES	c1cc(oc1C(=O)OC)N=CC(=C(CCC)O)C(=O)OCC
Canonical_SMILES	CCC/C(=C(C(=O)OCC)/C=N/c1ccc(o1)C(=O)OC)/O
InChI	1/C15H19NO6/c1-4-6-11(17)10(14(18)21-5-2)9-16-13-8-7-12(22-13)15(19)20-3/h7-9,17H,4-6H2,1-3H3
InChI_3D	1S/C15H19NO6/c1-4-6-11(17)10(14(18)21-5-2)9-16-13-8-7-12(22-13)15(19)20-3/h7-9,17H,4-6H2,1-3H3/b11-10+,16-9+
AuxInfo	1/0/N:10,11,12,14,15,13,1,2,5,7,8,3,4,9,6,16,18,19,17,21,22,20/rA:41nCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;s3;s5;w7;s7;;;;s8;s10s13;s11;s4w5;d6;s8;d9;s3s4;s6s12;s9s15;s1;s2;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4741,2.2373,0;-1.2577,1.2604,0;3.4256,2.545,0;4.1678,1.8749,0;3.6348,3.5229,0;7.0222,2.7979,0;5.0049,5.7863,0;-2.9517,.8996,0;5.1193,2.1825,0;6.0707,2.4902,0;4.7956,4.8084,0;2.2648,1.2595,0;-1.466,2.2385,0;3.9585,.897,0;2.8926,4.193,0;.5008,1.5426,0;-2.0006,.591,0;4.5863,3.8306,0;-.2944,-.4041,0;1.2949,-.4049,0;2.103,2.5724,0;6.8684,3.2736,0;7.1761,2.3222,0;7.498,2.9517,0;4.516,5.8909,0;5.4938,5.6816,0;5.1095,6.2752,0;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;4.9654,2.6583,0;5.2731,1.7068,0;6.2246,2.0145,0;5.9169,2.966,0;5.2845,4.7038,0;4.3067,4.9131,0;3.4827,.7432,0;
Duplicates	ChEBI183376_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t1.sdf