CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08257 (7835)

Formula C₁₁H₂₀N₂O₃

MW 228.29

InChIKey WSVFRGGLURJIMG-AHPDCHJINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 4

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 0.87

logP 2.2649

PSA 78.43

MR 60.8412

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.64781

PM7_Total_Energy_ev -2881.19688

PM7_Electronic_Energy_ev -18165.26005

PM7_Dipole_Debye 5.42239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.461

PM7_LUMO_Energy_ev 0.815

PM7_COSMO_Area_square_ang 273.8

PM7_COSMO_Volue_cubic_ang 292.42

PM7_Electron_Affinity_ev -0.815

PM7_Ionization_Energy_ev 9.461

PM7_Energy_Gap_ev 10.276

PM7_Global_Hardness_ev 5.138

PM7_Global_Softness_ev 0.1946282600233554

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -1.2845

PM7_Electrophilicity_ev 1.8186384780070066

OPENEYE_Name 4-(cyclohexylcarbamoylamino)butanoic acid

SMILES C(=O)(CCCNC(=O)NC1CCCCC1)O

Canonical_SMILES O=C(NC1CCCCC1)NCCCC(=O)O

InChI 1/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)/f/h12-14H

InChI_3D 1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)

AuxInfo 1/1/N:3,4,5,10,6,7,9,11,8,1,2,13,12,14,16,15/E:(2,3)(5,6)(14,15)/F:3,4,5,10,6,7,9,11,8,1,2,13,12,16,14,15/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s9;s10;s2s8;s2s11;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;/rC:-.071,8.8154,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.4111,7.875,0;-.7513,6.9346,0;-1.0915,5.9943,0;-1.1275,3.3488,0;-1.4316,5.0539,0;.9135,8.9909,0;.1971,4.4647,0;-.7152,9.5801,0;.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;.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;-.5452,10.0503,0;

Duplicates DB08257

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08257.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08257.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08257.sdf

Formula	C₁₁H₂₀N₂O₃
MW	228.29
InChIKey	WSVFRGGLURJIMG-AHPDCHJINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	4
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	0.87
logP	2.2649
PSA	78.43
MR	60.8412
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.64781
PM7_Total_Energy_ev	-2881.19688
PM7_Electronic_Energy_ev	-18165.26005
PM7_Dipole_Debye	5.42239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.461
PM7_LUMO_Energy_ev	0.815
PM7_COSMO_Area_square_ang	273.8
PM7_COSMO_Volue_cubic_ang	292.42
PM7_Electron_Affinity_ev	-0.815
PM7_Ionization_Energy_ev	9.461
PM7_Energy_Gap_ev	10.276
PM7_Global_Hardness_ev	5.138
PM7_Global_Softness_ev	0.1946282600233554
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-1.2845
PM7_Electrophilicity_ev	1.8186384780070066
OPENEYE_Name	4-(cyclohexylcarbamoylamino)butanoic acid
SMILES	C(=O)(CCCNC(=O)NC1CCCCC1)O
Canonical_SMILES	O=C(NC1CCCCC1)NCCCC(=O)O
InChI	1/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)/f/h12-14H
InChI_3D	1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)
AuxInfo	1/1/N:3,4,5,10,6,7,9,11,8,1,2,13,12,14,16,15/E:(2,3)(5,6)(14,15)/F:3,4,5,10,6,7,9,11,8,1,2,13,12,16,14,15/E:(2,3)(5,6)/rA:36nCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s9;s10;s2s8;s2s11;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;/rC:-.071,8.8154,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.4111,7.875,0;-.7513,6.9346,0;-1.0915,5.9943,0;-1.1275,3.3488,0;-1.4316,5.0539,0;.9135,8.9909,0;.1971,4.4647,0;-.7152,9.5801,0;.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;.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;-.5452,10.0503,0;
Duplicates	DB08257
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08257.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08257.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08257.sdf