CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07581_p0 (7044)

Formula C₁₅H₂₉NO₃

MW 271.4

InChIKey SRFUYEFGHOTBHV-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 9

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 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.16

logP 3.0922

PSA 83.55

MR 77.746

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.46565

PM7_Total_Energy_ev -3307.94991

PM7_Electronic_Energy_ev -25010.51396

PM7_Dipole_Debye 2.49512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.691

PM7_LUMO_Energy_ev 0.882

PM7_COSMO_Area_square_ang 321.29

PM7_COSMO_Volue_cubic_ang 367.88

PM7_Electron_Affinity_ev -0.882

PM7_Ionization_Energy_ev 9.691

PM7_Energy_Gap_ev 10.573

PM7_Global_Hardness_ev 5.2865

PM7_Global_Softness_ev 0.18916107065165988

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -1.321625

PM7_Electrophilicity_ev 1.8348264683628108

OPENEYE_Name (2~{S},4~{S},5~{S})-5-amino-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid

SMILES C(=O)(C(CC(C(CC1CCCCC1)N)O)C(C)C)O

Canonical_SMILES N[C@H]([C@H](C[C@H](C(=O)O)C(C)C)O)CC1CCCCC1

InChI 1/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1

AuxInfo 1/1/N:8,9,2,3,4,5,6,10,11,13,7,12,14,15,1,16,19,17,18/E:(1,2)(4,5)(6,7)(18,19)/F:8,9,2,3,4,5,6,10,11,13,7,12,14,15,1,16,19,18,17/E:(1,2)(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s7;;s1s11;s8s9s12;s10;s11s14;s14;d1;s1;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s18;s19;/rC:-2.9399,7.0522,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.1138,6.5284,0;-4.9933,7.9374,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-4.349,7.1727,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.007,4.7578,0;-1.9995,6.712,0;-3.1155,8.0366,0;-3.1809,4.234,0;.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;-4.7916,6.146,0;-5.4359,6.9108,0;-5.4961,6.2062,0;-5.3757,7.6153,0;-4.6109,8.2596,0;-5.3154,8.3198,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.4428,5.321,0;-2.678,5.9652,0;-4.0871,6.0857,0;-3.9666,7.4948,0;-2.1542,3.7914,0;-2.0337,5.2005,0;-.5368,4.5877,0;-1.0948,5.2501,0;-2.7331,8.3588,0;-3.6511,4.4041,0;

Duplicates DB07581_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p0.sdf

Formula	C₁₅H₂₉NO₃
MW	271.4
InChIKey	SRFUYEFGHOTBHV-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	9
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	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.16
logP	3.0922
PSA	83.55
MR	77.746
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.46565
PM7_Total_Energy_ev	-3307.94991
PM7_Electronic_Energy_ev	-25010.51396
PM7_Dipole_Debye	2.49512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.691
PM7_LUMO_Energy_ev	0.882
PM7_COSMO_Area_square_ang	321.29
PM7_COSMO_Volue_cubic_ang	367.88
PM7_Electron_Affinity_ev	-0.882
PM7_Ionization_Energy_ev	9.691
PM7_Energy_Gap_ev	10.573
PM7_Global_Hardness_ev	5.2865
PM7_Global_Softness_ev	0.18916107065165988
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-1.321625
PM7_Electrophilicity_ev	1.8348264683628108
OPENEYE_Name	(2~{S},4~{S},5~{S})-5-amino-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoic acid
SMILES	C(=O)(C(CC(C(CC1CCCCC1)N)O)C(C)C)O
Canonical_SMILES	N[C@H]([C@H](C[C@H](C(=O)O)C(C)C)O)CC1CCCCC1
InChI	1/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1
AuxInfo	1/1/N:8,9,2,3,4,5,6,10,11,13,7,12,14,15,1,16,19,17,18/E:(1,2)(4,5)(6,7)(18,19)/F:8,9,2,3,4,5,6,10,11,13,7,12,14,15,1,16,19,18,17/E:(1,2)(4,5)(6,7)/rA:48cCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;;s7;;s1s11;s8s9s12;s10;s11s14;s14;d1;s1;s15;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s18;s19;/rC:-2.9399,7.0522,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-5.1138,6.5284,0;-4.9933,7.9374,0;-1.1275,3.3488,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-4.349,7.1727,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.007,4.7578,0;-1.9995,6.712,0;-3.1155,8.0366,0;-3.1809,4.234,0;.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;-4.7916,6.146,0;-5.4359,6.9108,0;-5.4961,6.2062,0;-5.3757,7.6153,0;-4.6109,8.2596,0;-5.3154,8.3198,0;-1.5099,3.0266,0;-.7451,3.6709,0;-3.4428,5.321,0;-2.678,5.9652,0;-4.0871,6.0857,0;-3.9666,7.4948,0;-2.1542,3.7914,0;-2.0337,5.2005,0;-.5368,4.5877,0;-1.0948,5.2501,0;-2.7331,8.3588,0;-3.6511,4.4041,0;
Duplicates	DB07581_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p0.sdf