CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00790_p0 (889)

Formula C₁₉H₃₂N₂O₅

MW 368.47

InChIKey IPVQLZZIHOAWMC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 2.2694

PSA 95.94

MR 102.089

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.22212

PM7_Total_Energy_ev -4616.34306

PM7_Electronic_Energy_ev -41590.76426

PM7_Dipole_Debye 3.41077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.22

PM7_LUMO_Energy_ev 0.406

PM7_COSMO_Area_square_ang 375.31

PM7_COSMO_Volue_cubic_ang 467

PM7_Electron_Affinity_ev -0.406

PM7_Ionization_Energy_ev 9.22

PM7_Energy_Gap_ev 9.626

PM7_Global_Hardness_ev 4.813

PM7_Global_Softness_ev 0.2077706212341575

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -1.20325

PM7_Electrophilicity_ev 2.017624039060877

OPENEYE_Name (2~{S},3~{a}~{S},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonylbutyl]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)OCC)CCC)O

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

InChI 1/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1

AuxInfo 1/1/N:12,13,14,15,17,4,5,16,6,7,8,18,10,19,11,9,2,1,3,21,20,23,22,25,24,26/E:(23,24)/F:12,13,14,15,17,4,5,16,6,7,8,18,10,19,11,9,2,1,3,21,20,23,25,22,24,26/rA:58cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s1s8;s6s8;s7s10;;;;s12;s15;s13;s2s14;s3s16;s2s9s11;s18s19;d1;d2;d3;s1;s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s25;/rC:4.5863,-.6686,0;3.0028,2.268,0;.8943,2.5682,0;;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;.0626,6.4807,0;-1.751,2.517,0;3.0768,3.6802,0;.2705,5.5026,0;.4785,4.5245,0;-.7999,2.208,0;2.3337,3.0111,0;.6864,3.5463,0;2.6938,1.3169,0;1.6645,3.7542,0;5.5374,-.3596,0;3.981,2.4759,0;1.8454,2.2592,0;4.3785,-1.6468,0;.1512,1.899,0;-.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;2.1405,.7119,0;.5517,6.5847,0;-.4265,6.3768,0;-.0413,6.9698,0;-1.5964,2.9926,0;-1.9055,2.0415,0;-2.2265,2.6715,0;2.7422,4.0518,0;3.4114,3.3087,0;3.4484,4.0148,0;-.2185,5.3986,0;.7596,5.6066,0;-.0106,4.4205,0;.9675,4.6284,0;-.9544,1.7325,0;-.6454,2.6836,0;1.9621,2.6765,0;.1973,3.4423,0;1.819,4.2298,0;4.7501,-1.9813,0;

Duplicates DB00790_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p0.sdf

Formula	C₁₉H₃₂N₂O₅
MW	368.47
InChIKey	IPVQLZZIHOAWMC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	2.2694
PSA	95.94
MR	102.089
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.22212
PM7_Total_Energy_ev	-4616.34306
PM7_Electronic_Energy_ev	-41590.76426
PM7_Dipole_Debye	3.41077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.22
PM7_LUMO_Energy_ev	0.406
PM7_COSMO_Area_square_ang	375.31
PM7_COSMO_Volue_cubic_ang	467
PM7_Electron_Affinity_ev	-0.406
PM7_Ionization_Energy_ev	9.22
PM7_Energy_Gap_ev	9.626
PM7_Global_Hardness_ev	4.813
PM7_Global_Softness_ev	0.2077706212341575
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-1.20325
PM7_Electrophilicity_ev	2.017624039060877
OPENEYE_Name	(2~{S},3~{a}~{S},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonylbutyl]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)OCC)CCC)O
Canonical_SMILES	CCC[C@@H](C(=O)OCC)N[C@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C
InChI	1/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/t12-,13-,14-,15-,16-/m0/s1
AuxInfo	1/1/N:12,13,14,15,17,4,5,16,6,7,8,18,10,19,11,9,2,1,3,21,20,23,22,25,24,26/E:(23,24)/F:12,13,14,15,17,4,5,16,6,7,8,18,10,19,11,9,2,1,3,21,20,23,25,22,24,26/rA:58cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;;s1s8;s6s8;s7s10;;;;s12;s15;s13;s2s14;s3s16;s2s9s11;s18s19;d1;d2;d3;s1;s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;s25;/rC:4.5863,-.6686,0;3.0028,2.268,0;.8943,2.5682,0;;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;.0626,6.4807,0;-1.751,2.517,0;3.0768,3.6802,0;.2705,5.5026,0;.4785,4.5245,0;-.7999,2.208,0;2.3337,3.0111,0;.6864,3.5463,0;2.6938,1.3169,0;1.6645,3.7542,0;5.5374,-.3596,0;3.981,2.4759,0;1.8454,2.2592,0;4.3785,-1.6468,0;.1512,1.899,0;-.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;2.1405,.7119,0;.5517,6.5847,0;-.4265,6.3768,0;-.0413,6.9698,0;-1.5964,2.9926,0;-1.9055,2.0415,0;-2.2265,2.6715,0;2.7422,4.0518,0;3.4114,3.3087,0;3.4484,4.0148,0;-.2185,5.3986,0;.7596,5.6066,0;-.0106,4.4205,0;.9675,4.6284,0;-.9544,1.7325,0;-.6454,2.6836,0;1.9621,2.6765,0;.1973,3.4423,0;1.819,4.2298,0;4.7501,-1.9813,0;
Duplicates	DB00790_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p0.sdf