CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07581_p7 (7045)

Formula C₁₅H₂₉NO₃

MW 271.4

InChIKey SRFUYEFGHOTBHV-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 49

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 1.6751

PSA 85.17

MR 79.0037

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.27398

PM7_Total_Energy_ev -3306.00337

PM7_Electronic_Energy_ev -25197.72389

PM7_Dipole_Debye 18.67313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.678

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 315.28

PM7_COSMO_Volue_cubic_ang 361.58

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 7.678

PM7_Energy_Gap_ev 7.321

PM7_Global_Hardness_ev 3.6605

PM7_Global_Softness_ev 0.2731867231252561

PM7_Chemical_Potential_ev -4.0175

PM7_Electronigativity_ev 4.0175

PM7_Back_Donation_Energy_ev -0.915125

PM7_Electrophilicity_ev 2.2046586873377954

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

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

Canonical_SMILES [NH3+][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/h16H

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)/p+1/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:m/E:m/rA:48cCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;s16;/rC:-2.4567,6.4786,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.6305,5.9548,0;-4.5101,7.3639,0;-.6443,2.7752,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-3.8658,6.5991,0;-1.2886,3.54,0;-1.9329,4.3047,0;-.5238,4.1843,0;-1.5163,6.1384,0;-2.6323,7.4631,0;-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;-4.3084,5.5724,0;-4.9527,6.3372,0;-5.0129,5.6326,0;-4.8924,7.0417,0;-4.1277,7.686,0;-4.8322,7.7462,0;-1.0267,2.453,0;-.2619,3.0973,0;-2.9596,4.7474,0;-2.1948,5.3917,0;-3.6039,5.5121,0;-3.4834,6.9212,0;-1.671,3.2178,0;-1.5505,4.6269,0;-.2017,3.8019,0;-.846,4.5666,0;-3.1678,3.8305,0;-.1414,4.5064,0;

Duplicates DB07581_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p7.sdf

Formula	C₁₅H₂₉NO₃
MW	271.4
InChIKey	SRFUYEFGHOTBHV-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	49
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	1.6751
PSA	85.17
MR	79.0037
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.27398
PM7_Total_Energy_ev	-3306.00337
PM7_Electronic_Energy_ev	-25197.72389
PM7_Dipole_Debye	18.67313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.678
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	315.28
PM7_COSMO_Volue_cubic_ang	361.58
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	7.678
PM7_Energy_Gap_ev	7.321
PM7_Global_Hardness_ev	3.6605
PM7_Global_Softness_ev	0.2731867231252561
PM7_Chemical_Potential_ev	-4.0175
PM7_Electronigativity_ev	4.0175
PM7_Back_Donation_Energy_ev	-0.915125
PM7_Electrophilicity_ev	2.2046586873377954
OPENEYE_Name	(2~{S},4~{S},5~{S})-5-azaniumyl-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoate
SMILES	C(=O)(C(CC(C(CC1CCCCC1)[NH3+])O)C(C)C)[O-]
Canonical_SMILES	[NH3+][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/h16H
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)/p+1/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:m/E:m/rA:48cCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;s16;/rC:-2.4567,6.4786,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.6305,5.9548,0;-4.5101,7.3639,0;-.6443,2.7752,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-3.8658,6.5991,0;-1.2886,3.54,0;-1.9329,4.3047,0;-.5238,4.1843,0;-1.5163,6.1384,0;-2.6323,7.4631,0;-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;-4.3084,5.5724,0;-4.9527,6.3372,0;-5.0129,5.6326,0;-4.8924,7.0417,0;-4.1277,7.686,0;-4.8322,7.7462,0;-1.0267,2.453,0;-.2619,3.0973,0;-2.9596,4.7474,0;-2.1948,5.3917,0;-3.6039,5.5121,0;-3.4834,6.9212,0;-1.671,3.2178,0;-1.5505,4.6269,0;-.2017,3.8019,0;-.846,4.5666,0;-3.1678,3.8305,0;-.1414,4.5064,0;
Duplicates	DB07581_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07581_p7.sdf