CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08258 (7836)

Formula C₁₃H₂₄N₂O₃

MW 256.34

InChIKey KFTVEPYSUSWBRD-RVQYIEHVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 6

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 1.86

logP 3.0451

PSA 78.43

MR 70.4552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.00558

PM7_Total_Energy_ev -3181.1329

PM7_Electronic_Energy_ev -21205.15224

PM7_Dipole_Debye 5.3828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev 0.792

PM7_COSMO_Area_square_ang 314.4

PM7_COSMO_Volue_cubic_ang 335.84

PM7_Electron_Affinity_ev -0.792

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 10.156

PM7_Global_Hardness_ev 5.078

PM7_Global_Softness_ev 0.19692792437967704

PM7_Chemical_Potential_ev -4.286

PM7_Electronigativity_ev 4.286

PM7_Back_Donation_Energy_ev -1.2695

PM7_Electrophilicity_ev 1.808762898779047

OPENEYE_Name 6-(cyclohexylcarbamoylamino)hexanoic acid

SMILES C(=O)(CCCCCNC(=O)NC1CCCCC1)O

Canonical_SMILES O=C(NC1CCCCC1)NCCCCCC(=O)O

InChI 1/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)/f/h14-16H

InChI_3D 1S/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)

AuxInfo 1/1/N:3,11,4,5,10,12,6,7,9,13,8,1,2,15,14,16,18,17/E:(3,4)(7,8)(16,17)/F:3,11,4,5,10,12,6,7,9,13,8,1,2,15,14,18,16,17/E:(3,4)(7,8)/rA:42nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s9;s10;s11;s12;s2s8;s2s13;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;s15;s18;/rC:.6094,10.6961,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.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;1.5939,10.8717,0;.1971,4.4647,0;-.0349,11.4609,0;.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;.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;.1352,11.931,0;

Duplicates DB08258

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08258.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08258.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08258.sdf

Formula	C₁₃H₂₄N₂O₃
MW	256.34
InChIKey	KFTVEPYSUSWBRD-RVQYIEHVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	6
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	1.86
logP	3.0451
PSA	78.43
MR	70.4552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.00558
PM7_Total_Energy_ev	-3181.1329
PM7_Electronic_Energy_ev	-21205.15224
PM7_Dipole_Debye	5.3828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	0.792
PM7_COSMO_Area_square_ang	314.4
PM7_COSMO_Volue_cubic_ang	335.84
PM7_Electron_Affinity_ev	-0.792
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	10.156
PM7_Global_Hardness_ev	5.078
PM7_Global_Softness_ev	0.19692792437967704
PM7_Chemical_Potential_ev	-4.286
PM7_Electronigativity_ev	4.286
PM7_Back_Donation_Energy_ev	-1.2695
PM7_Electrophilicity_ev	1.808762898779047
OPENEYE_Name	6-(cyclohexylcarbamoylamino)hexanoic acid
SMILES	C(=O)(CCCCCNC(=O)NC1CCCCC1)O
Canonical_SMILES	O=C(NC1CCCCC1)NCCCCCC(=O)O
InChI	1/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)/f/h14-16H
InChI_3D	1S/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)
AuxInfo	1/1/N:3,11,4,5,10,12,6,7,9,13,8,1,2,15,14,16,18,17/E:(3,4)(7,8)(16,17)/F:3,11,4,5,10,12,6,7,9,13,8,1,2,15,14,18,16,17/E:(3,4)(7,8)/rA:42nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s9;s10;s11;s12;s2s8;s2s13;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;s15;s18;/rC:.6094,10.6961,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.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;1.5939,10.8717,0;.1971,4.4647,0;-.0349,11.4609,0;.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;.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;.1352,11.931,0;
Duplicates	DB08258
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08258.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08258.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08258.sdf