CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16041 (12757)

Formula C₁₄H₁₉NO₄

MW 265.31

InChIKey BAANPNDZFYBQIB-YHSKDTNENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 1.5079

PSA 97.46

MR 70.8572

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.78581

PM7_Total_Energy_ev -3344.05327

PM7_Electronic_Energy_ev -22907.09597

PM7_Dipole_Debye 4.45224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.2

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 287.93

PM7_COSMO_Volue_cubic_ang 329.96

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 10.2

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -5.9295

PM7_Electronigativity_ev 5.9295

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 4.116493414120127

OPENEYE_Name (2~{R})-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)butanamide

SMILES C1(=C(C(=O)C(=C(C1=O)C)CCC(C(=O)N)(C)O)C)C

Canonical_SMILES NC(=O)[C@@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C

InChI 1/C14H19NO4/c1-7-8(2)12(17)10(9(3)11(7)16)5-6-14(4,19)13(15)18/h19H,5-6H2,1-4H3,(H2,15,18)/f/h15H2

InChI_3D 1S/C14H19NO4/c1-7-8(2)12(17)10(9(3)11(7)16)5-6-14(4,19)13(15)18/h19H,5-6H2,1-4H3,(H2,15,18)/t14-/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,13,1,2,3,4,5,6,7,14,15,16,17,18,19/F:m/rA:38cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;s1;s2;s3;;s4;s12;s7s11s13;s7;d5;d6;d7;s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.9674,2.1275,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;4.3375,3.4925,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;3.4649,1.263,0;0,-1,0;0,3.0104,0;4.9674,2.1246,0;2.9725,3.8625,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;4.5862,3.0587,0;4.0888,3.9262,0;4.7712,3.7412,0;1.9837,1.5664,0;1.4863,2.4339,0;2.8512,2.0638,0;2.3538,2.9313,0;2.9649,1.2645,0;3.7136,.8292,0;3.2238,4.2948,0;

Duplicates DB16041

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16041.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16041.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16041.sdf

Formula	C₁₄H₁₉NO₄
MW	265.31
InChIKey	BAANPNDZFYBQIB-YHSKDTNENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	1.5079
PSA	97.46
MR	70.8572
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.78581
PM7_Total_Energy_ev	-3344.05327
PM7_Electronic_Energy_ev	-22907.09597
PM7_Dipole_Debye	4.45224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.2
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	287.93
PM7_COSMO_Volue_cubic_ang	329.96
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	10.2
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-5.9295
PM7_Electronigativity_ev	5.9295
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	4.116493414120127
OPENEYE_Name	(2~{R})-2-hydroxy-2-methyl-4-(2,4,5-trimethyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl)butanamide
SMILES	C1(=C(C(=O)C(=C(C1=O)C)CCC(C(=O)N)(C)O)C)C
Canonical_SMILES	NC(=O)[C@@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C
InChI	1/C14H19NO4/c1-7-8(2)12(17)10(9(3)11(7)16)5-6-14(4,19)13(15)18/h19H,5-6H2,1-4H3,(H2,15,18)/f/h15H2
InChI_3D	1S/C14H19NO4/c1-7-8(2)12(17)10(9(3)11(7)16)5-6-14(4,19)13(15)18/h19H,5-6H2,1-4H3,(H2,15,18)/t14-/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,13,1,2,3,4,5,6,7,14,15,16,17,18,19/F:m/rA:38cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;s1;s2;s3;;s4;s12;s7s11s13;s7;d5;d6;d7;s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s15;s19;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.9674,2.1275,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;4.3375,3.4925,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;3.4649,1.263,0;0,-1,0;0,3.0104,0;4.9674,2.1246,0;2.9725,3.8625,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;4.5862,3.0587,0;4.0888,3.9262,0;4.7712,3.7412,0;1.9837,1.5664,0;1.4863,2.4339,0;2.8512,2.0638,0;2.3538,2.9313,0;2.9649,1.2645,0;3.7136,.8292,0;3.2238,4.2948,0;
Duplicates	DB16041
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16041.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16041.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16041.sdf