CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02600_p0 (2877)

Formula C₁₄H₂₄N₂O₄

MW 284.35

InChIKey NENPYTRHICXVCS-CUNFQGHENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP 1.8981

PSA 101.65

MR 75.3899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.99082

PM7_Total_Energy_ev -3598.26731

PM7_Electronic_Energy_ev -26655.75627

PM7_Dipole_Debye 5.72861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 316.43

PM7_COSMO_Volue_cubic_ang 364.41

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -5.0685

PM7_Electronigativity_ev 5.0685

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 2.804857762856207

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid

SMILES C1=C(CC(C(C1OC(CC)CC)NC(=O)C)N)C(=O)O

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC

InChI 1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/f/h16,18H

InChI_3D 1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1

AuxInfo 1/1/N:10,11,9,12,13,5,1,4,2,14,7,6,8,3,15,16,18,17,19,20/E:(1,2)(4,5)(18,19)/F:10,11,9,12,13,5,1,4,2,14,7,6,8,3,15,16,18,19,17,20/E:(1,2)(4,5)/rA:44cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;s10;s11;s12s13;s7;s4s8;d3;d4;s3;s6s14;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s19;/rC:-.8675,.4975,0;;0,-1,0;-.3041,3.7155,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;-4.8054,.8004,0;-3.1876,3.1205,0;-3.8209,.9759,0;-3.012,2.136,0;-2.8364,1.1515,0;1.2132,2.441,0;-.6443,2.7752,0;-.866,-1.5,0;.6803,3.8911,0;.866,-1.5,0;-1.852,1.3271,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3308,4.1582,0;-1.2706,4.8627,0;-.566,4.8025,0;-4.8931,1.2926,0;-4.7176,.3081,0;-5.2976,.7126,0;-2.6954,3.2083,0;-3.6798,3.0327,0;-3.2754,3.6127,0;-3.7331,.4837,0;-3.9087,1.4682,0;-3.5042,2.0482,0;-2.5198,2.2238,0;-2.7486,.6593,0;.8933,2.8253,0;1.706,2.5259,0;-1.1365,2.6874,0;.866,-2,0;

Duplicates DB02600_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p0.sdf

Formula	C₁₄H₂₄N₂O₄
MW	284.35
InChIKey	NENPYTRHICXVCS-CUNFQGHENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	1.8981
PSA	101.65
MR	75.3899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.99082
PM7_Total_Energy_ev	-3598.26731
PM7_Electronic_Energy_ev	-26655.75627
PM7_Dipole_Debye	5.72861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	316.43
PM7_COSMO_Volue_cubic_ang	364.41
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-5.0685
PM7_Electronigativity_ev	5.0685
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	2.804857762856207
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid
SMILES	C1=C(CC(C(C1OC(CC)CC)NC(=O)C)N)C(=O)O
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O)CC
InChI	1/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/f/h16,18H
InChI_3D	1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
AuxInfo	1/1/N:10,11,9,12,13,5,1,4,2,14,7,6,8,3,15,16,18,17,19,20/E:(1,2)(4,5)(18,19)/F:10,11,9,12,13,5,1,4,2,14,7,6,8,3,15,16,18,19,17,20/E:(1,2)(4,5)/rA:44cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s2;s1;s5;s6s7;s4;;;s10;s11;s12s13;s7;s4s8;d3;d4;s3;s6s14;s1;s5;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s19;/rC:-.8675,.4975,0;;0,-1,0;-.3041,3.7155,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.9484,4.4803,0;-4.8054,.8004,0;-3.1876,3.1205,0;-3.8209,.9759,0;-3.012,2.136,0;-2.8364,1.1515,0;1.2132,2.441,0;-.6443,2.7752,0;-.866,-1.5,0;.6803,3.8911,0;.866,-1.5,0;-1.852,1.3271,0;-1.3001,.2469,0;1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-1.3308,4.1582,0;-1.2706,4.8627,0;-.566,4.8025,0;-4.8931,1.2926,0;-4.7176,.3081,0;-5.2976,.7126,0;-2.6954,3.2083,0;-3.6798,3.0327,0;-3.2754,3.6127,0;-3.7331,.4837,0;-3.9087,1.4682,0;-3.5042,2.0482,0;-2.5198,2.2238,0;-2.7486,.6593,0;.8933,2.8253,0;1.706,2.5259,0;-1.1365,2.6874,0;.866,-2,0;
Duplicates	DB02600_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02600_p0.sdf