CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14213_p0 (11870)

Formula C₁₇H₂₈N₂O₅

MW 340.42

InChIKey ODAIHABQVKJNIY-NPQUBYNZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.79

logP 1.7909

PSA 106.94

MR 92.9613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -246.11083

PM7_Total_Energy_ev -4316.71898

PM7_Electronic_Energy_ev -36826.76863

PM7_Dipole_Debye 3.87136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev 0.066

PM7_COSMO_Area_square_ang 337.06

PM7_COSMO_Volue_cubic_ang 420.24

PM7_Electron_Affinity_ev -0.066

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 9.472

PM7_Global_Hardness_ev 4.736

PM7_Global_Softness_ev 0.21114864864864866

PM7_Chemical_Potential_ev -4.67

PM7_Electronigativity_ev 4.67

PM7_Back_Donation_Energy_ev -1.184

PM7_Electrophilicity_ev 2.3024598817567568

OPENEYE_Name (2~{S},3~{a}~{S},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxybutyl]amino]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carboxylic acid

SMILES C(=O)(C1CC2CCCCC2N1C(=O)C(C)NC(C(=O)O)CCC)O

Canonical_SMILES CCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C

InChI 1/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/f/h21,23H

InChI_3D 1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1

AuxInfo 1/1/N:12,13,14,4,5,15,6,7,8,16,10,17,11,9,2,3,1,19,18,21,22,24,20,23/E:(21,22)(23,24)/F:12,13,14,4,5,15,6,7,8,16,10,17,11,9,2,3,1,19,18,21,24,22,23,20/rA:52cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s1s8;s6s8;s7s10;;;s12;s14;s2s13;s3s15;s2s9s11;s16s17;d1;d2;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;s23;s24;/rC:4.5863,-.6686,0;3.0028,2.268,0;3.847,4.8663,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.2451,7.5928,0;1.6645,3.7542,0;2.453,6.6147,0;2.661,5.6365,0;2.3337,3.0111,0;2.8689,4.6584,0;2.6938,1.3169,0;3.0768,3.6802,0;5.5374,-.3596,0;3.981,2.4759,0;4.156,5.8174,0;4.3785,-1.6468,0;4.5162,4.1232,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;1.3035,.2497,0;1.7898,1.5029,0;2.7342,7.6968,0;1.756,7.4889,0;2.1411,8.0819,0;1.293,3.4197,0;2.0361,4.0888,0;1.33,4.1258,0;1.964,6.5107,0;2.9421,6.7186,0;2.1719,5.5326,0;3.15,5.7405,0;1.9621,2.6765,0;2.3798,4.5544,0;3.5523,3.5257,0;4.7501,-1.9813,0;5.0052,4.2271,0;

Duplicates DB14213_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p0.sdf

Formula	C₁₇H₂₈N₂O₅
MW	340.42
InChIKey	ODAIHABQVKJNIY-NPQUBYNZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.79
logP	1.7909
PSA	106.94
MR	92.9613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-246.11083
PM7_Total_Energy_ev	-4316.71898
PM7_Electronic_Energy_ev	-36826.76863
PM7_Dipole_Debye	3.87136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	0.066
PM7_COSMO_Area_square_ang	337.06
PM7_COSMO_Volue_cubic_ang	420.24
PM7_Electron_Affinity_ev	-0.066
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	9.472
PM7_Global_Hardness_ev	4.736
PM7_Global_Softness_ev	0.21114864864864866
PM7_Chemical_Potential_ev	-4.67
PM7_Electronigativity_ev	4.67
PM7_Back_Donation_Energy_ev	-1.184
PM7_Electrophilicity_ev	2.3024598817567568
OPENEYE_Name	(2~{S},3~{a}~{S},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxybutyl]amino]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carboxylic acid
SMILES	C(=O)(C1CC2CCCCC2N1C(=O)C(C)NC(C(=O)O)CCC)O
Canonical_SMILES	CCC[C@@H](C(=O)O)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C
InChI	1/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/f/h21,23H
InChI_3D	1S/C17H28N2O5/c1-3-6-12(16(21)22)18-10(2)15(20)19-13-8-5-4-7-11(13)9-14(19)17(23)24/h10-14,18H,3-9H2,1-2H3,(H,21,22)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
AuxInfo	1/1/N:12,13,14,4,5,15,6,7,8,16,10,17,11,9,2,3,1,19,18,21,22,24,20,23/E:(21,22)(23,24)/F:12,13,14,4,5,15,6,7,8,16,10,17,11,9,2,3,1,19,18,21,24,22,23,20/rA:52cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s1s8;s6s8;s7s10;;;s12;s14;s2s13;s3s15;s2s9s11;s16s17;d1;d2;d3;s1;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s19;s23;s24;/rC:4.5863,-.6686,0;3.0028,2.268,0;3.847,4.8663,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;2.2451,7.5928,0;1.6645,3.7542,0;2.453,6.6147,0;2.661,5.6365,0;2.3337,3.0111,0;2.8689,4.6584,0;2.6938,1.3169,0;3.0768,3.6802,0;5.5374,-.3596,0;3.981,2.4759,0;4.156,5.8174,0;4.3785,-1.6468,0;4.5162,4.1232,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-.1729,1.475,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;1.3035,.2497,0;1.7898,1.5029,0;2.7342,7.6968,0;1.756,7.4889,0;2.1411,8.0819,0;1.293,3.4197,0;2.0361,4.0888,0;1.33,4.1258,0;1.964,6.5107,0;2.9421,6.7186,0;2.1719,5.5326,0;3.15,5.7405,0;1.9621,2.6765,0;2.3798,4.5544,0;3.5523,3.5257,0;4.7501,-1.9813,0;5.0052,4.2271,0;
Duplicates	DB14213_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p0.sdf