CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183376_t0 (98187)

Formula C₁₅H₁₉NO₆

MW 309.32

InChIKey ZTKGCZWWMLWTSR-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 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.34

logP 2.3673

PSA 94.84

MR 78.7602

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.74351

PM7_Total_Energy_ev -4056.16307

PM7_Electronic_Energy_ev -27364.61428

PM7_Dipole_Debye 2.44753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.202

PM7_COSMO_Area_square_ang 347.67

PM7_COSMO_Volue_cubic_ang 369.35

PM7_Electron_Affinity_ev 1.202

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.340625751759437

OPENEYE_Name methyl 5-[[(~{E})-2-ethoxycarbonyl-3-oxo-hex-1-enyl]amino]furan-2-carboxylate

SMILES c1cc(oc1C(=O)OC)NC=C(C(=O)CCC)C(=O)OCC

Canonical_SMILES CCCC(=O)/C(=CNc1ccc(o1)C(=O)OC)/C(=O)OCC

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/h7-9,16H,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/h7-9,16H,4-6H2,1-3H3/b10-9+

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;w5;s7;s7;;;;s8;s10s13;s11;s4s5;d6;d8;d9;s3s4;s6s12;s9s15;s1;s2;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;/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;3.6348,3.5229,0;4.1678,1.8749,0;1.4082,5.5334,0;6.6037,.8422,0;-2.9517,.8996,0;2.8926,4.193,0;2.1504,4.8632,0;5.8615,1.5124,0;2.2648,1.2595,0;-1.466,2.2385,0;4.5863,3.8306,0;3.9585,.897,0;.5008,1.5426,0;-2.0006,.591,0;5.1193,2.1825,0;-.2944,-.4041,0;1.2949,-.4049,0;2.103,2.5724,0;1.7433,5.9045,0;1.0731,5.1623,0;1.0371,5.8685,0;6.9388,1.2133,0;6.2686,.4711,0;6.9748,.5071,0;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;3.2277,4.5642,0;2.5575,3.8219,0;1.8153,4.4921,0;2.4855,5.2343,0;5.5264,1.1413,0;6.1965,1.8835,0;2.6359,.9244,0;

Duplicates ChEBI183376_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t0.sdf

Formula	C₁₅H₁₉NO₆
MW	309.32
InChIKey	ZTKGCZWWMLWTSR-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	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.34
logP	2.3673
PSA	94.84
MR	78.7602
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.74351
PM7_Total_Energy_ev	-4056.16307
PM7_Electronic_Energy_ev	-27364.61428
PM7_Dipole_Debye	2.44753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.202
PM7_COSMO_Area_square_ang	347.67
PM7_COSMO_Volue_cubic_ang	369.35
PM7_Electron_Affinity_ev	1.202
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.340625751759437
OPENEYE_Name	methyl 5-[[(~{E})-2-ethoxycarbonyl-3-oxo-hex-1-enyl]amino]furan-2-carboxylate
SMILES	c1cc(oc1C(=O)OC)NC=C(C(=O)CCC)C(=O)OCC
Canonical_SMILES	CCCC(=O)/C(=CNc1ccc(o1)C(=O)OC)/C(=O)OCC
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/h7-9,16H,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/h7-9,16H,4-6H2,1-3H3/b10-9+
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;w5;s7;s7;;;;s8;s10s13;s11;s4s5;d6;d8;d9;s3s4;s6s12;s9s15;s1;s2;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;/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;3.6348,3.5229,0;4.1678,1.8749,0;1.4082,5.5334,0;6.6037,.8422,0;-2.9517,.8996,0;2.8926,4.193,0;2.1504,4.8632,0;5.8615,1.5124,0;2.2648,1.2595,0;-1.466,2.2385,0;4.5863,3.8306,0;3.9585,.897,0;.5008,1.5426,0;-2.0006,.591,0;5.1193,2.1825,0;-.2944,-.4041,0;1.2949,-.4049,0;2.103,2.5724,0;1.7433,5.9045,0;1.0731,5.1623,0;1.0371,5.8685,0;6.9388,1.2133,0;6.2686,.4711,0;6.9748,.5071,0;-3.106,.424,0;-2.7974,1.3752,0;-3.4273,1.0539,0;3.2277,4.5642,0;2.5575,3.8219,0;1.8153,4.4921,0;2.4855,5.2343,0;5.5264,1.1413,0;6.1965,1.8835,0;2.6359,.9244,0;
Duplicates	ChEBI183376_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183376_t0.sdf