CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14213_p7 (11871)

Formula C₁₇H₂₇N₂O₅

MW 339.41

InChIKey ODAIHABQVKJNIY-RGTYXGIGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.37

logP 0.3738

PSA 111.52

MR 94.219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.15379

PM7_Total_Energy_ev -4305.14726

PM7_Electronic_Energy_ev -35682.15022

PM7_Dipole_Debye 13.9871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.013

PM7_LUMO_Energy_ev 3.171

PM7_COSMO_Area_square_ang 339.93

PM7_COSMO_Volue_cubic_ang 417.4

PM7_Electron_Affinity_ev -3.171

PM7_Ionization_Energy_ev 6.013

PM7_Energy_Gap_ev 9.184

PM7_Global_Hardness_ev 4.592

PM7_Global_Softness_ev 0.21777003484320556

PM7_Chemical_Potential_ev -1.421

PM7_Electronigativity_ev 1.421

PM7_Back_Donation_Energy_ev -1.148

PM7_Electrophilicity_ev 0.21986509146341462

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

Canonical_SMILES CCC[C@@H](C(=O)O)[NH2+][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)/p-1/fC17H27N2O5/h18H/q-1

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)/p+1/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:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:4.5863,-.6686,0;3.0028,2.268,0;3.1508,5.0925,0;;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;6.0494,6.3568,0;1.6645,3.7542,0;5.3062,5.6877,0;4.5631,5.0185,0;2.3337,3.0111,0;3.8199,4.3494,0;2.6938,1.3169,0;3.0768,3.6802,0;4.3785,-1.6468,0;3.981,2.4759,0;3.4598,6.0436,0;5.5374,-.3596,0;2.1727,4.8846,0;-.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;5.7148,6.7284,0;6.3839,5.9852,0;6.4209,6.6914,0;1.293,3.4197,0;2.0361,4.0888,0;1.33,4.1258,0;5.6408,5.3161,0;4.9716,6.0592,0;4.8976,4.6469,0;4.2285,5.3901,0;1.9621,2.6765,0;4.1545,3.9778,0;2.7422,4.0518,0;3.4114,3.3087,0;

Duplicates DB14213_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p7.sdf

Formula	C₁₇H₂₇N₂O₅
MW	339.41
InChIKey	ODAIHABQVKJNIY-RGTYXGIGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.37
logP	0.3738
PSA	111.52
MR	94.219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.15379
PM7_Total_Energy_ev	-4305.14726
PM7_Electronic_Energy_ev	-35682.15022
PM7_Dipole_Debye	13.9871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.013
PM7_LUMO_Energy_ev	3.171
PM7_COSMO_Area_square_ang	339.93
PM7_COSMO_Volue_cubic_ang	417.4
PM7_Electron_Affinity_ev	-3.171
PM7_Ionization_Energy_ev	6.013
PM7_Energy_Gap_ev	9.184
PM7_Global_Hardness_ev	4.592
PM7_Global_Softness_ev	0.21777003484320556
PM7_Chemical_Potential_ev	-1.421
PM7_Electronigativity_ev	1.421
PM7_Back_Donation_Energy_ev	-1.148
PM7_Electrophilicity_ev	0.21986509146341462
OPENEYE_Name	(2~{S},3~{a}~{S},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxylatobutyl]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)[O-])CCC)[O-]
Canonical_SMILES	CCC[C@@H](C(=O)O)[NH2+][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)/p-1/fC17H27N2O5/h18H/q-1
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)/p+1/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:m/E:m/rA:51cCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:4.5863,-.6686,0;3.0028,2.268,0;3.1508,5.0925,0;;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;6.0494,6.3568,0;1.6645,3.7542,0;5.3062,5.6877,0;4.5631,5.0185,0;2.3337,3.0111,0;3.8199,4.3494,0;2.6938,1.3169,0;3.0768,3.6802,0;4.3785,-1.6468,0;3.981,2.4759,0;3.4598,6.0436,0;5.5374,-.3596,0;2.1727,4.8846,0;-.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;5.7148,6.7284,0;6.3839,5.9852,0;6.4209,6.6914,0;1.293,3.4197,0;2.0361,4.0888,0;1.33,4.1258,0;5.6408,5.3161,0;4.9716,6.0592,0;4.8976,4.6469,0;4.2285,5.3901,0;1.9621,2.6765,0;4.1545,3.9778,0;2.7422,4.0518,0;3.4114,3.3087,0;
Duplicates	DB14213_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14213_p7.sdf