CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07542_p7 (7003)

Formula C₁₆H₃₁NO₃

MW 285.43

InChIKey INCRGCAIRMMQQJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 2.0652

PSA 85.17

MR 83.8107

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.08657

PM7_Total_Energy_ev -3457.00269

PM7_Electronic_Energy_ev -27540.69454

PM7_Dipole_Debye 5.95308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev 0.978

PM7_COSMO_Area_square_ang 329.2

PM7_COSMO_Volue_cubic_ang 381.81

PM7_Electron_Affinity_ev -0.978

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 10.308

PM7_Global_Hardness_ev 5.154

PM7_Global_Softness_ev 0.19402405898331393

PM7_Chemical_Potential_ev -4.176

PM7_Electronigativity_ev 4.176

PM7_Back_Donation_Energy_ev -1.2885

PM7_Electrophilicity_ev 1.691790454016298

OPENEYE_Name (2~{R},4~{S},5~{S})-5-azaniumyl-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoate

SMILES C(=O)(C(CC(C)C)CC(C(CC1CCCCC1)[NH3+])O)[O-]

Canonical_SMILES CC(C[C@@H](C(=O)O)C[C@@H]([C@H](CC1CCCCC1)[NH3+])O)C

InChI 1/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/f/h17H

InChI_3D 1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/p+1/t13-,14+,15+/m1/s1

AuxInfo 1/1/N:8,9,2,3,4,5,6,11,10,12,14,7,13,15,16,1,17,20,18,19/E:(1,2)(4,5)(6,7)(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s7;;;s1s11s12;s8s9s11;s10;s12s15;s15;d1;s1;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s20;s17;/rC:-2.4567,6.4786,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.2748,6.7196,0;-5.1543,8.1286,0;-.6443,2.7752,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-4.5101,7.3639,0;-1.2886,3.54,0;-1.9329,4.3047,0;-.5238,4.1843,0;-2.6323,7.4631,0;-1.5163,6.1384,0;-2.6977,3.6604,0;.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;-5.597,7.1019,0;-4.9527,6.3372,0;-5.6572,6.3974,0;-4.772,8.4508,0;-5.4765,8.511,0;-5.5367,7.8065,0;-.2619,3.0973,0;-1.0267,2.453,0;-3.4834,6.9212,0;-4.2481,6.2769,0;-2.9596,4.7474,0;-2.1948,5.3917,0;-3.6039,5.5121,0;-4.1277,7.686,0;-1.671,3.2178,0;-1.5505,4.6269,0;-.2017,3.8019,0;-.1414,4.5064,0;-3.1678,3.8305,0;-.846,4.5666,0;

Duplicates DB07542_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07542_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07542_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07542_p7.sdf

Formula	C₁₆H₃₁NO₃
MW	285.43
InChIKey	INCRGCAIRMMQQJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	2.0652
PSA	85.17
MR	83.8107
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.08657
PM7_Total_Energy_ev	-3457.00269
PM7_Electronic_Energy_ev	-27540.69454
PM7_Dipole_Debye	5.95308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	0.978
PM7_COSMO_Area_square_ang	329.2
PM7_COSMO_Volue_cubic_ang	381.81
PM7_Electron_Affinity_ev	-0.978
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	10.308
PM7_Global_Hardness_ev	5.154
PM7_Global_Softness_ev	0.19402405898331393
PM7_Chemical_Potential_ev	-4.176
PM7_Electronigativity_ev	4.176
PM7_Back_Donation_Energy_ev	-1.2885
PM7_Electrophilicity_ev	1.691790454016298
OPENEYE_Name	(2~{R},4~{S},5~{S})-5-azaniumyl-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoate
SMILES	C(=O)(C(CC(C)C)CC(C(CC1CCCCC1)[NH3+])O)[O-]
Canonical_SMILES	CC(C[C@@H](C(=O)O)C[C@@H]([C@H](CC1CCCCC1)[NH3+])O)C
InChI	1/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/f/h17H
InChI_3D	1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/p+1/t13-,14+,15+/m1/s1
AuxInfo	1/1/N:8,9,2,3,4,5,6,11,10,12,14,7,13,15,16,1,17,20,18,19/E:(1,2)(4,5)(6,7)(19,20)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s7;;;s1s11s12;s8s9s11;s10;s12s15;s15;d1;s1;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s20;s17;/rC:-2.4567,6.4786,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.2748,6.7196,0;-5.1543,8.1286,0;-.6443,2.7752,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-4.5101,7.3639,0;-1.2886,3.54,0;-1.9329,4.3047,0;-.5238,4.1843,0;-2.6323,7.4631,0;-1.5163,6.1384,0;-2.6977,3.6604,0;.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;-5.597,7.1019,0;-4.9527,6.3372,0;-5.6572,6.3974,0;-4.772,8.4508,0;-5.4765,8.511,0;-5.5367,7.8065,0;-.2619,3.0973,0;-1.0267,2.453,0;-3.4834,6.9212,0;-4.2481,6.2769,0;-2.9596,4.7474,0;-2.1948,5.3917,0;-3.6039,5.5121,0;-4.1277,7.686,0;-1.671,3.2178,0;-1.5505,4.6269,0;-.2017,3.8019,0;-.1414,4.5064,0;-3.1678,3.8305,0;-.846,4.5666,0;
Duplicates	DB07542_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07542_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07542_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07542_p7.sdf