CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8339 (3727)

Formula C₁₇H₂₃NO₄

MW 305.37

InChIKey AZQSCCFUFHJMQW-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.9374

PSA 56.79

MR 88.8012

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.42827

PM7_Total_Energy_ev -3765.38472

PM7_Electronic_Energy_ev -28399.94154

PM7_Dipole_Debye 4.69256

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -0.192

PM7_COSMO_Area_square_ang 334.91

PM7_COSMO_Volue_cubic_ang 377.03

PM7_Electron_Affinity_ev 0.192

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 8.696

PM7_Global_Hardness_ev 4.348

PM7_Global_Softness_ev 0.22999080036798528

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -1.087

PM7_Electrophilicity_ev 2.3702391904323825

OPENEYE_Name 10-methoxy-9-methyl-8-(3-methylbut-2-enoxy)-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one

SMILES c1c2c(c(c(c1OCC=C(C)C)C)OC)COCCNC2=O

Canonical_SMILES COc1c(C)c(OCC=C(C)C)cc2c1COCCNC2=O

InChI 1/C17H23NO4/c1-11(2)5-7-22-15-9-13-14(16(20-4)12(15)3)10-21-8-6-18-17(13)19/h5,9H,6-8,10H2,1-4H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H23NO4/c1-11(2)5-7-22-15-9-13-14(16(20-4)12(15)3)10-21-8-6-18-17(13)19/h5,9H,6-8,10H2,1-4H3,(H,18,19)

AuxInfo 1/1/N:14,15,13,16,8,11,17,12,1,10,9,4,2,3,5,6,7,18,19,21,20,22/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;;d8;s3;;s11;s4;s9;s9;;s8;s7s11;d7;s10s12;s6s16;s5s17;s1;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:3.319,.4943,0;2.4555,-.0157,0;2.4608,-1.0213,0;4.1983,-1.0124,0;4.1932,-.0068,0;3.3293,-1.517,0;1.7303,.7145,0;5.049,2.4967,0;4.1809,2.9932,0;1.7405,-1.7355,0;;-.0051,-1.0107,0;5.7171,-1.8817,0;3.317,2.4896,0;4.1768,3.9932,0;4.2009,-3.0138,0;5.0531,1.4967,0;.7197,.7145,0;2.1146,1.6377,0;.7094,-1.7253,0;3.333,-2.517,0;5.0572,.4967,0;3.3157,.9943,0;5.481,2.7485,0;2.172,-1.9882,0;1.6072,-2.2174,0;-.4835,-.1272,0;-.2482,.434,0;-.2558,-1.4433,0;-.4876,-.8797,0;5.9655,-1.4477,0;5.4688,-2.3156,0;6.1511,-2.13,0;3.5687,2.0576,0;3.0652,2.9216,0;2.885,2.2379,0;4.6768,3.9952,0;3.6768,3.9911,0;4.1748,4.4932,0;4.4493,-2.5798,0;3.9525,-3.4477,0;4.6348,-3.2622,0;4.5531,1.4947,0;5.5531,1.4988,0;.5292,1.1768,0;

Duplicates ChEBI8339

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8339.sdf

Formula	C₁₇H₂₃NO₄
MW	305.37
InChIKey	AZQSCCFUFHJMQW-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.9374
PSA	56.79
MR	88.8012
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.42827
PM7_Total_Energy_ev	-3765.38472
PM7_Electronic_Energy_ev	-28399.94154
PM7_Dipole_Debye	4.69256
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-0.192
PM7_COSMO_Area_square_ang	334.91
PM7_COSMO_Volue_cubic_ang	377.03
PM7_Electron_Affinity_ev	0.192
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	8.696
PM7_Global_Hardness_ev	4.348
PM7_Global_Softness_ev	0.22999080036798528
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-1.087
PM7_Electrophilicity_ev	2.3702391904323825
OPENEYE_Name	10-methoxy-9-methyl-8-(3-methylbut-2-enoxy)-1,3,4,5-tetrahydro-2,5-benzoxazocin-6-one
SMILES	c1c2c(c(c(c1OCC=C(C)C)C)OC)COCCNC2=O
Canonical_SMILES	COc1c(C)c(OCC=C(C)C)cc2c1COCCNC2=O
InChI	1/C17H23NO4/c1-11(2)5-7-22-15-9-13-14(16(20-4)12(15)3)10-21-8-6-18-17(13)19/h5,9H,6-8,10H2,1-4H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H23NO4/c1-11(2)5-7-22-15-9-13-14(16(20-4)12(15)3)10-21-8-6-18-17(13)19/h5,9H,6-8,10H2,1-4H3,(H,18,19)
AuxInfo	1/1/N:14,15,13,16,8,11,17,12,1,10,9,4,2,3,5,6,7,18,19,21,20,22/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s1d4;d3s4;s2;;d8;s3;;s11;s4;s9;s9;;s8;s7s11;d7;s10s12;s6s16;s5s17;s1;s8;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:3.319,.4943,0;2.4555,-.0157,0;2.4608,-1.0213,0;4.1983,-1.0124,0;4.1932,-.0068,0;3.3293,-1.517,0;1.7303,.7145,0;5.049,2.4967,0;4.1809,2.9932,0;1.7405,-1.7355,0;;-.0051,-1.0107,0;5.7171,-1.8817,0;3.317,2.4896,0;4.1768,3.9932,0;4.2009,-3.0138,0;5.0531,1.4967,0;.7197,.7145,0;2.1146,1.6377,0;.7094,-1.7253,0;3.333,-2.517,0;5.0572,.4967,0;3.3157,.9943,0;5.481,2.7485,0;2.172,-1.9882,0;1.6072,-2.2174,0;-.4835,-.1272,0;-.2482,.434,0;-.2558,-1.4433,0;-.4876,-.8797,0;5.9655,-1.4477,0;5.4688,-2.3156,0;6.1511,-2.13,0;3.5687,2.0576,0;3.0652,2.9216,0;2.885,2.2379,0;4.6768,3.9952,0;3.6768,3.9911,0;4.1748,4.4932,0;4.4493,-2.5798,0;3.9525,-3.4477,0;4.6348,-3.2622,0;4.5531,1.4947,0;5.5531,1.4988,0;.5292,1.1768,0;
Duplicates	ChEBI8339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8339.sdf