CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08110_p7_t0 (7659)

Formula C₁₄H₁₉NO₄

MW 265.31

InChIKey ZYKSDPVHVMSKIL-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.24

logP 1.8002

PSA 80.21

MR 74.9722

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.56787

PM7_Total_Energy_ev -3341.47623

PM7_Electronic_Energy_ev -24020.06958

PM7_Dipole_Debye 10.26897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.46

PM7_COSMO_Area_square_ang 272.53

PM7_COSMO_Volue_cubic_ang 326.13

PM7_Electron_Affinity_ev 1.46

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -5.3405

PM7_Electronigativity_ev 5.3405

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 3.6749053279216595

OPENEYE_Name (3~{R},3~{a}~{S},7~{S})-3-[(~{E})-1-formylprop-1-enyl]-7-methoxy-3,3~{a},4,5,6,7-hexahydro-2~{H}-isoindol-2-ium-1-carboxylate

SMILES C1(=C2C(CCCC2OC)C([NH2+]1)C(=CC)C=O)C(=O)[O-]

Canonical_SMILES CO[C@H]1CCC[C@H]2C1=C([NH2+][C@H]2/C(=CC)/C=O)C(=O)O

InChI 1/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/f/h15H

InChI_3D 1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/p+1/b8-3-/t9-,10-,12-/m0/s1

AuxInfo 1/1/N:13,14,3,7,8,9,4,6,10,11,2,12,1,5,15,16,17,18,19/E:(17,18)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;w3s4;;s7;s7;s2s8;s2s9;s6s10;s3;;s1s12;d4;d5;s5;s11s14;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;5.0754,.686,0;4.2093,2.186,0;3.0028,-2.2695,0;4.2093,1.186,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;.868,-1.5037,0;2.6938,.311,0;5.9414,1.1861,0;-.4167,-3.0365,0;3.2858,-.5036,0;5.0753,2.686,0;2.3336,-3.0126,0;3.9809,-2.4774,0;.2256,-2.2701,0;5.0754,.186,0;3.7763,2.436,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;-.1701,-1.476,0;-.4925,-.9194,0;1.3023,-.2487,0;1.1887,-1.8873,0;2.4905,.7678,0;5.6914,1.6191,0;6.1914,.7531,0;6.3744,1.4361,0;-.7999,-2.7153,0;-.0335,-3.3577,0;-.7379,-3.4197,0;3.6573,-.169,0;3.6574,-.8382,0;

Duplicates DB08110_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08110_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08110_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08110_p7_t0.sdf

Formula	C₁₄H₁₉NO₄
MW	265.31
InChIKey	ZYKSDPVHVMSKIL-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.24
logP	1.8002
PSA	80.21
MR	74.9722
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.56787
PM7_Total_Energy_ev	-3341.47623
PM7_Electronic_Energy_ev	-24020.06958
PM7_Dipole_Debye	10.26897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.46
PM7_COSMO_Area_square_ang	272.53
PM7_COSMO_Volue_cubic_ang	326.13
PM7_Electron_Affinity_ev	1.46
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-5.3405
PM7_Electronigativity_ev	5.3405
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	3.6749053279216595
OPENEYE_Name	(3~{R},3~{a}~{S},7~{S})-3-[(~{E})-1-formylprop-1-enyl]-7-methoxy-3,3~{a},4,5,6,7-hexahydro-2~{H}-isoindol-2-ium-1-carboxylate
SMILES	C1(=C2C(CCCC2OC)C([NH2+]1)C(=CC)C=O)C(=O)[O-]
Canonical_SMILES	CO[C@H]1CCC[C@H]2C1=C([NH2+][C@H]2/C(=CC)/C=O)C(=O)O
InChI	1/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/f/h15H
InChI_3D	1S/C14H19NO4/c1-3-8(7-16)12-9-5-4-6-10(19-2)11(9)13(15-12)14(17)18/h3,7,9-10,12,15H,4-6H2,1-2H3,(H,17,18)/p+1/b8-3-/t9-,10-,12-/m0/s1
AuxInfo	1/1/N:13,14,3,7,8,9,4,6,10,11,2,12,1,5,15,16,17,18,19/E:(17,18)/F:m/E:m/rA:38cCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;w3s4;;s7;s7;s2s8;s2s9;s6s10;s3;;s1s12;d4;d5;s5;s11s14;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:2.6938,-1.3184,0;1.736,-1.0071,0;5.0754,.686,0;4.2093,2.186,0;3.0028,-2.2695,0;4.2093,1.186,0;;.868,.5079,0;0,-1.0058,0;1.736,0,0;.868,-1.5037,0;2.6938,.311,0;5.9414,1.1861,0;-.4167,-3.0365,0;3.2858,-.5036,0;5.0753,2.686,0;2.3336,-3.0126,0;3.9809,-2.4774,0;.2256,-2.2701,0;5.0754,.186,0;3.7763,2.436,0;-.4922,-.0878,0;-.1728,.4692,0;.5459,.8903,0;1.1901,.8903,0;-.1701,-1.476,0;-.4925,-.9194,0;1.3023,-.2487,0;1.1887,-1.8873,0;2.4905,.7678,0;5.6914,1.6191,0;6.1914,.7531,0;6.3744,1.4361,0;-.7999,-2.7153,0;-.0335,-3.3577,0;-.7379,-3.4197,0;3.6573,-.169,0;3.6574,-.8382,0;
Duplicates	DB08110_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08110_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08110_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08110_p7_t0.sdf