CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08259 (7837)

Formula C₁₄H₂₆N₂O₃

MW 270.37

InChIKey GYTIWWDVOFXKPF-TXSGWPFENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.4352

PSA 78.43

MR 75.2622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.30608

PM7_Total_Energy_ev -3331.10624

PM7_Electronic_Energy_ev -22769.51155

PM7_Dipole_Debye 2.16737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev 0.785

PM7_COSMO_Area_square_ang 334.73

PM7_COSMO_Volue_cubic_ang 358.74

PM7_Electron_Affinity_ev -0.785

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 10.105

PM7_Global_Hardness_ev 5.0525

PM7_Global_Softness_ev 0.1979218208807521

PM7_Chemical_Potential_ev -4.2675

PM7_Electronigativity_ev 4.2675

PM7_Back_Donation_Energy_ev -1.263125

PM7_Electrophilicity_ev 1.8022321870361206

OPENEYE_Name 7-(cyclohexylcarbamoylamino)heptanoic acid

SMILES C(=O)(CCCCCCNC(=O)NC1CCCCC1)O

Canonical_SMILES O=C(NC1CCCCC1)NCCCCCCC(=O)O

InChI 1/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)/f/h15-17H

InChI_3D 1S/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)

AuxInfo 1/1/N:11,12,3,4,5,10,13,6,7,9,14,8,1,2,16,15,17,19,18/E:(4,5)(8,9)(17,18)/F:11,12,3,4,5,10,13,6,7,9,14,8,1,2,16,15,19,17,18/E:(4,5)(8,9)/rA:45nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s9;s10;s11;s12;s13;s2s8;s2s14;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:.9496,11.6365,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.6094,10.6961,0;.2692,9.7557,0;-.071,8.8154,0;-.4111,7.875,0;-.7513,6.9346,0;-1.0915,5.9943,0;-1.1275,3.3488,0;-1.4316,5.0539,0;1.934,11.812,0;.1971,4.4647,0;.3053,12.4012,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.0796,10.526,0;.1392,10.8662,0;.7394,9.5856,0;-.201,9.9258,0;.3992,8.6453,0;-.5411,8.9854,0;.0591,7.7049,0;-.8813,8.0451,0;-.2811,6.7645,0;-1.2215,7.1047,0;-.6213,5.8242,0;-1.5616,6.1644,0;-1.6197,3.261,0;-1.9239,4.9661,0;.4754,12.8714,0;

Duplicates DB08259

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08259.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08259.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08259.sdf

Formula	C₁₄H₂₆N₂O₃
MW	270.37
InChIKey	GYTIWWDVOFXKPF-TXSGWPFENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.4352
PSA	78.43
MR	75.2622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.30608
PM7_Total_Energy_ev	-3331.10624
PM7_Electronic_Energy_ev	-22769.51155
PM7_Dipole_Debye	2.16737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	0.785
PM7_COSMO_Area_square_ang	334.73
PM7_COSMO_Volue_cubic_ang	358.74
PM7_Electron_Affinity_ev	-0.785
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	10.105
PM7_Global_Hardness_ev	5.0525
PM7_Global_Softness_ev	0.1979218208807521
PM7_Chemical_Potential_ev	-4.2675
PM7_Electronigativity_ev	4.2675
PM7_Back_Donation_Energy_ev	-1.263125
PM7_Electrophilicity_ev	1.8022321870361206
OPENEYE_Name	7-(cyclohexylcarbamoylamino)heptanoic acid
SMILES	C(=O)(CCCCCCNC(=O)NC1CCCCC1)O
Canonical_SMILES	O=C(NC1CCCCC1)NCCCCCCC(=O)O
InChI	1/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)/f/h15-17H
InChI_3D	1S/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)
AuxInfo	1/1/N:11,12,3,4,5,10,13,6,7,9,14,8,1,2,16,15,17,19,18/E:(4,5)(8,9)(17,18)/F:11,12,3,4,5,10,13,6,7,9,14,8,1,2,16,15,19,17,18/E:(4,5)(8,9)/rA:45nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s9;s10;s11;s12;s13;s2s8;s2s14;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;/rC:.9496,11.6365,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.6094,10.6961,0;.2692,9.7557,0;-.071,8.8154,0;-.4111,7.875,0;-.7513,6.9346,0;-1.0915,5.9943,0;-1.1275,3.3488,0;-1.4316,5.0539,0;1.934,11.812,0;.1971,4.4647,0;.3053,12.4012,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.0796,10.526,0;.1392,10.8662,0;.7394,9.5856,0;-.201,9.9258,0;.3992,8.6453,0;-.5411,8.9854,0;.0591,7.7049,0;-.8813,8.0451,0;-.2811,6.7645,0;-1.2215,7.1047,0;-.6213,5.8242,0;-1.5616,6.1644,0;-1.6197,3.261,0;-1.9239,4.9661,0;.4754,12.8714,0;
Duplicates	DB08259
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08259.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08259.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08259.sdf