CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08256 (7834)

Formula C₉H₁₆N₂O₃

MW 200.24

InChIKey NVORCMBCUHQRDL-ATKJWHQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

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 0.29

logP 1.4847

PSA 78.43

MR 51.2272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.54177

PM7_Total_Energy_ev -2581.1917

PM7_Electronic_Energy_ev -15004.0029

PM7_Dipole_Debye 3.3317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.589

PM7_LUMO_Energy_ev 0.546

PM7_COSMO_Area_square_ang 236.74

PM7_COSMO_Volue_cubic_ang 247.08

PM7_Electron_Affinity_ev -0.546

PM7_Ionization_Energy_ev 9.589

PM7_Energy_Gap_ev 10.135

PM7_Global_Hardness_ev 5.0675

PM7_Global_Softness_ev 0.1973359644795264

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -1.266875

PM7_Electrophilicity_ev 2.0171645041933894

OPENEYE_Name 2-(cyclohexylcarbamoylamino)acetic acid

SMILES C(=O)(CNC(=O)NC1CCCCC1)O

Canonical_SMILES O=C(NC1CCCCC1)NCC(=O)O

InChI 1/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)/f/h10-12H

InChI_3D 1S/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)

AuxInfo 1/1/N:3,4,5,6,7,9,8,1,2,11,10,12,14,13/E:(2,3)(4,5)(12,13)/F:3,4,5,6,7,9,8,1,2,11,10,14,12,13/E:(2,3)(4,5)/rA:30nCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s2s8;s2s9;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s14;/rC:-.7513,6.9346,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.0915,5.9943,0;-1.1275,3.3488,0;-1.4316,5.0539,0;.2332,7.1102,0;.1971,4.4647,0;-1.3956,7.6994,0;.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;-.6213,5.8242,0;-1.5616,6.1644,0;-1.6197,3.261,0;-1.9239,4.9661,0;-1.2255,8.1696,0;

Duplicates DB08256

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08256.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08256.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08256.sdf

Formula	C₉H₁₆N₂O₃
MW	200.24
InChIKey	NVORCMBCUHQRDL-ATKJWHQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
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	0.29
logP	1.4847
PSA	78.43
MR	51.2272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.54177
PM7_Total_Energy_ev	-2581.1917
PM7_Electronic_Energy_ev	-15004.0029
PM7_Dipole_Debye	3.3317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.589
PM7_LUMO_Energy_ev	0.546
PM7_COSMO_Area_square_ang	236.74
PM7_COSMO_Volue_cubic_ang	247.08
PM7_Electron_Affinity_ev	-0.546
PM7_Ionization_Energy_ev	9.589
PM7_Energy_Gap_ev	10.135
PM7_Global_Hardness_ev	5.0675
PM7_Global_Softness_ev	0.1973359644795264
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-1.266875
PM7_Electrophilicity_ev	2.0171645041933894
OPENEYE_Name	2-(cyclohexylcarbamoylamino)acetic acid
SMILES	C(=O)(CNC(=O)NC1CCCCC1)O
Canonical_SMILES	O=C(NC1CCCCC1)NCC(=O)O
InChI	1/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)/f/h10-12H
InChI_3D	1S/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)
AuxInfo	1/1/N:3,4,5,6,7,9,8,1,2,11,10,12,14,13/E:(2,3)(4,5)(12,13)/F:3,4,5,6,7,9,8,1,2,11,10,14,12,13/E:(2,3)(4,5)/rA:30nCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1;s2s8;s2s9;d1;d2;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s14;/rC:-.7513,6.9346,0;-.7873,4.2891,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.0915,5.9943,0;-1.1275,3.3488,0;-1.4316,5.0539,0;.2332,7.1102,0;.1971,4.4647,0;-1.3956,7.6994,0;.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;-.6213,5.8242,0;-1.5616,6.1644,0;-1.6197,3.261,0;-1.9239,4.9661,0;-1.2255,8.1696,0;
Duplicates	DB08256
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08256.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08256.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08256.sdf