CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08872_s0 (8502)

Formula C₁₆H₂₇NO₆

MW 329.39

InChIKey TZDUHAJSIBHXDL-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.0739

PSA 101.93

MR 84.1845

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -309.76023

PM7_Total_Energy_ev -4290.14215

PM7_Electronic_Energy_ev -33390.22362

PM7_Dipole_Debye 4.03698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.685

PM7_LUMO_Energy_ev 0.526

PM7_COSMO_Area_square_ang 352.94

PM7_COSMO_Volue_cubic_ang 410.95

PM7_Electron_Affinity_ev -0.526

PM7_Ionization_Energy_ev 9.685

PM7_Energy_Gap_ev 10.211

PM7_Global_Hardness_ev 5.1055

PM7_Global_Softness_ev 0.1958672020370189

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.276375

PM7_Electrophilicity_ev 2.053845876995397

OPENEYE_Name 2-[1-[[[(1~{R})-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexyl]acetic acid

SMILES C(=O)(CC1(CCCCC1)CNC(=O)OC(C)OC(=O)C(C)C)O

Canonical_SMILES C[C@H](OC(=O)C(C)C)OC(=O)NCC1(CCCCC1)CC(=O)O

InChI 1/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)/f/h17-18H

InChI_3D 1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m1/s1

AuxInfo 1/1/N:10,11,12,4,5,6,7,8,13,14,15,16,1,2,3,9,17,18,21,19,20,22,23/E:(1,2)(5,6)(7,8)(18,19)/F:10,11,12,4,5,6,7,8,13,14,15,16,1,2,3,9,17,21,18,19,20,22,23/E:(1,2)(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;;;;s1s9;s9;s2s10s11;s12;s3s14;d1;d2;d3;s1;s2s16;s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:-1.7718,4.1135,0;5.7097,3.4112,0;2.7563,3.938,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.5185,2.2512,0;6.8697,4.2201,0;4.5606,5.5116,0;-1.1275,3.3488,0;1.1275,3.3488,0;6.6941,3.2356,0;4.385,4.5272,0;1.7718,4.1135,0;-1.4316,5.0539,0;5.0654,2.6464,0;3.0964,2.9976,0;-2.7563,3.938,0;5.3695,4.3516,0;3.4006,4.7027,0;.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;6.0263,2.3389,0;7.0108,2.1634,0;6.4307,1.7589,0;7.3619,4.1323,0;6.3775,4.3079,0;6.9575,4.7123,0;4.0684,5.5994,0;5.0528,5.4238,0;4.6484,6.0038,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7451,3.6709,0;1.5099,3.0266,0;7.1864,3.1478,0;4.2972,4.0349,0;1.6017,4.5837,0;-3.0784,4.3203,0;

Duplicates DB08872_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08872_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08872_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08872_s0.sdf

Formula	C₁₆H₂₇NO₆
MW	329.39
InChIKey	TZDUHAJSIBHXDL-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.0739
PSA	101.93
MR	84.1845
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-309.76023
PM7_Total_Energy_ev	-4290.14215
PM7_Electronic_Energy_ev	-33390.22362
PM7_Dipole_Debye	4.03698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.685
PM7_LUMO_Energy_ev	0.526
PM7_COSMO_Area_square_ang	352.94
PM7_COSMO_Volue_cubic_ang	410.95
PM7_Electron_Affinity_ev	-0.526
PM7_Ionization_Energy_ev	9.685
PM7_Energy_Gap_ev	10.211
PM7_Global_Hardness_ev	5.1055
PM7_Global_Softness_ev	0.1958672020370189
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.276375
PM7_Electrophilicity_ev	2.053845876995397
OPENEYE_Name	2-[1-[[[(1~{R})-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]cyclohexyl]acetic acid
SMILES	C(=O)(CC1(CCCCC1)CNC(=O)OC(C)OC(=O)C(C)C)O
Canonical_SMILES	C[C@H](OC(=O)C(C)C)OC(=O)NCC1(CCCCC1)CC(=O)O
InChI	1/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)/f/h17-18H
InChI_3D	1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m1/s1
AuxInfo	1/1/N:10,11,12,4,5,6,7,8,13,14,15,16,1,2,3,9,17,18,21,19,20,22,23/E:(1,2)(5,6)(7,8)(18,19)/F:10,11,12,4,5,6,7,8,13,14,15,16,1,2,3,9,17,21,18,19,20,22,23/E:(1,2)(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;;;;s1s9;s9;s2s10s11;s12;s3s14;d1;d2;d3;s1;s2s16;s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s21;/rC:-1.7718,4.1135,0;5.7097,3.4112,0;2.7563,3.938,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;6.5185,2.2512,0;6.8697,4.2201,0;4.5606,5.5116,0;-1.1275,3.3488,0;1.1275,3.3488,0;6.6941,3.2356,0;4.385,4.5272,0;1.7718,4.1135,0;-1.4316,5.0539,0;5.0654,2.6464,0;3.0964,2.9976,0;-2.7563,3.938,0;5.3695,4.3516,0;3.4006,4.7027,0;.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;6.0263,2.3389,0;7.0108,2.1634,0;6.4307,1.7589,0;7.3619,4.1323,0;6.3775,4.3079,0;6.9575,4.7123,0;4.0684,5.5994,0;5.0528,5.4238,0;4.6484,6.0038,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7451,3.6709,0;1.5099,3.0266,0;7.1864,3.1478,0;4.2972,4.0349,0;1.6017,4.5837,0;-3.0784,4.3203,0;
Duplicates	DB08872_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08872_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08872_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08872_s0.sdf