CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00790_p7 (890)

Formula C₁₉H₃₂N₂O₅

MW 368.47

InChIKey IPVQLZZIHOAWMC-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 60

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 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 0.8523

PSA 100.52

MR 103.346

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.6954

PM7_Total_Energy_ev -4615.33746

PM7_Electronic_Energy_ev -41315.42489

PM7_Dipole_Debye 10.26309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.116

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 378.68

PM7_COSMO_Volue_cubic_ang 470.62

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 8.116

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.1975

PM7_Electronigativity_ev 4.1975

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.2481824996810005

OPENEYE_Name (2~{S},3~{a}~{S},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonylbutyl]ammonio]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carboxylate

SMILES C(=O)(C1CC2CCCCC2N1C(=O)C(C)[NH2+]C(C(=O)OCC)CCC)[O-]

Canonical_SMILES CCC[C@@H](C(=O)OCC)[NH2+][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/h20H

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)/p+1/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:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:4.5863,-.6686,0;3.0028,2.268,0;3.3572,5.4103,0;;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;6.4995,5.0559,0;3.6845,8.0357,0;4.9591,2.6838,0;5.5214,4.848,0;4.5433,4.6401,0;3.8924,7.0576,0;3.981,2.4759,0;3.5651,4.4322,0;2.6938,1.3169,0;3.773,3.454,0;4.3785,-1.6468,0;2.3337,3.0111,0;2.4061,5.7193,0;5.5374,-.3596,0;4.1003,6.0795,0;-.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;6.6035,4.5669,0;6.3956,5.545,0;6.9886,5.1599,0;4.1735,8.1397,0;3.1954,7.9318,0;3.5805,8.5248,0;5.0631,2.1947,0;4.8551,3.1729,0;5.4482,2.7878,0;5.4174,5.3371,0;5.6254,4.3589,0;4.4393,5.1292,0;4.6472,4.151,0;3.4033,6.9536,0;4.3815,7.1616,0;4.0849,1.9868,0;3.076,4.3282,0;3.284,3.3501,0;4.2621,3.558,0;

Duplicates DB00790_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p7.sdf

Formula	C₁₉H₃₂N₂O₅
MW	368.47
InChIKey	IPVQLZZIHOAWMC-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	60
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	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	0.8523
PSA	100.52
MR	103.346
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.6954
PM7_Total_Energy_ev	-4615.33746
PM7_Electronic_Energy_ev	-41315.42489
PM7_Dipole_Debye	10.26309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.116
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	378.68
PM7_COSMO_Volue_cubic_ang	470.62
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	8.116
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.1975
PM7_Electronigativity_ev	4.1975
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.2481824996810005
OPENEYE_Name	(2~{S},3~{a}~{S},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonylbutyl]ammonio]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carboxylate
SMILES	C(=O)(C1CC2CCCCC2N1C(=O)C(C)[NH2+]C(C(=O)OCC)CCC)[O-]
Canonical_SMILES	CCC[C@@H](C(=O)OCC)[NH2+][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/h20H
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)/p+1/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:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:4.5863,-.6686,0;3.0028,2.268,0;3.3572,5.4103,0;;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;6.4995,5.0559,0;3.6845,8.0357,0;4.9591,2.6838,0;5.5214,4.848,0;4.5433,4.6401,0;3.8924,7.0576,0;3.981,2.4759,0;3.5651,4.4322,0;2.6938,1.3169,0;3.773,3.454,0;4.3785,-1.6468,0;2.3337,3.0111,0;2.4061,5.7193,0;5.5374,-.3596,0;4.1003,6.0795,0;-.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;6.6035,4.5669,0;6.3956,5.545,0;6.9886,5.1599,0;4.1735,8.1397,0;3.1954,7.9318,0;3.5805,8.5248,0;5.0631,2.1947,0;4.8551,3.1729,0;5.4482,2.7878,0;5.4174,5.3371,0;5.6254,4.3589,0;4.4393,5.1292,0;4.6472,4.151,0;3.4033,6.9536,0;4.3815,7.1616,0;4.0849,1.9868,0;3.076,4.3282,0;3.284,3.3501,0;4.2621,3.558,0;
Duplicates	DB00790_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00790_p7.sdf