CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14209_p7 (11866)

Formula C₂₂H₂₉N₂O₅

MW 401.48

InChIKey AHYHTSYNOHNUSH-WYOPLUEWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 2

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 -1.49

logP 1.2065

PSA 111.52

MR 113.899

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.53175

PM7_Total_Energy_ev -4945.55079

PM7_Electronic_Energy_ev -45145.33943

PM7_Dipole_Debye 13.88938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.802

PM7_LUMO_Energy_ev 2.699

PM7_COSMO_Area_square_ang 385.08

PM7_COSMO_Volue_cubic_ang 502.11

PM7_Electron_Affinity_ev -2.699

PM7_Ionization_Energy_ev 5.802

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -1.5515

PM7_Electronigativity_ev 1.5515

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 0.28316106928596635

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

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2C(CC3C2CCCC3)C(=O)[O-])C

Canonical_SMILES C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)[NH2+][C@H](C(=O)O)CCc1ccccc1

InChI 1/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/p-1/fC22H29N2O5/h23H/q-1

InChI_3D 1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/p+1/t14-,16+,17-,18-,19-/m0/s1

AuxInfo 1/1/N:18,1,2,3,10,11,4,5,12,13,19,20,14,21,6,16,22,17,15,8,9,7,24,23,26,27,29,25,28/E:(3,4)(7,8)(26,27)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;;s7s14;s12s14;s13s16;;s6;s19;s8s18;s9s20;s8s15s17;s21s22;d7;d8;d9;s7;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;/rC:2.5233,9.3331,0;1.7782,8.6661,0;3.4753,9.0268,0;1.9872,7.6828,0;3.6843,8.0436,0;2.9413,7.3666,0;4.5863,-.6686,0;3.0028,2.268,0;4.5433,4.6401,0;;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;4.9591,2.6838,0;3.1493,6.3885,0;3.3572,5.4103,0;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;4.8523,5.5912,0;5.5374,-.3596,0;5.2124,3.897,0;2.4194,9.8221,0;1.3029,8.8213,0;3.8464,9.3619,0;1.6147,7.3494,0;4.1603,7.8905,0;-.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;5.0631,2.1947,0;4.8551,3.1729,0;5.4482,2.7878,0;2.6602,6.2845,0;3.6383,6.4924,0;2.8681,5.3064,0;3.8463,5.5143,0;4.0849,1.9868,0;3.076,4.3282,0;4.2621,3.558,0;3.284,3.3501,0;

Duplicates DB14209_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p7.sdf

Formula	C₂₂H₂₉N₂O₅
MW	401.48
InChIKey	AHYHTSYNOHNUSH-WYOPLUEWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	2
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	-1.49
logP	1.2065
PSA	111.52
MR	113.899
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.53175
PM7_Total_Energy_ev	-4945.55079
PM7_Electronic_Energy_ev	-45145.33943
PM7_Dipole_Debye	13.88938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.802
PM7_LUMO_Energy_ev	2.699
PM7_COSMO_Area_square_ang	385.08
PM7_COSMO_Volue_cubic_ang	502.11
PM7_Electron_Affinity_ev	-2.699
PM7_Ionization_Energy_ev	5.802
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-1.5515
PM7_Electronigativity_ev	1.5515
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	0.28316106928596635
OPENEYE_Name	(2~{S},3~{a}~{R},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxylato-3-phenyl-propyl]ammonio]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C(C(=O)N2C(CC3C2CCCC3)C(=O)[O-])C
Canonical_SMILES	C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)[NH2+][C@H](C(=O)O)CCc1ccccc1
InChI	1/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/p-1/fC22H29N2O5/h23H/q-1
InChI_3D	1S/C22H30N2O5/c1-14(23-17(21(26)27)12-11-15-7-3-2-4-8-15)20(25)24-18-10-6-5-9-16(18)13-19(24)22(28)29/h2-4,7-8,14,16-19,23H,5-6,9-13H2,1H3,(H,26,27)(H,28,29)/p+1/t14-,16+,17-,18-,19-/m0/s1
AuxInfo	1/1/N:18,1,2,3,10,11,4,5,12,13,19,20,14,21,6,16,22,17,15,8,9,7,24,23,26,27,29,25,28/E:(3,4)(7,8)(26,27)(28,29)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s11;;s7s14;s12s14;s13s16;;s6;s19;s8s18;s9s20;s8s15s17;s21s22;d7;d8;d9;s7;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;/rC:2.5233,9.3331,0;1.7782,8.6661,0;3.4753,9.0268,0;1.9872,7.6828,0;3.6843,8.0436,0;2.9413,7.3666,0;4.5863,-.6686,0;3.0028,2.268,0;4.5433,4.6401,0;;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;4.9591,2.6838,0;3.1493,6.3885,0;3.3572,5.4103,0;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;4.8523,5.5912,0;5.5374,-.3596,0;5.2124,3.897,0;2.4194,9.8221,0;1.3029,8.8213,0;3.8464,9.3619,0;1.6147,7.3494,0;4.1603,7.8905,0;-.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;5.0631,2.1947,0;4.8551,3.1729,0;5.4482,2.7878,0;2.6602,6.2845,0;3.6383,6.4924,0;2.8681,5.3064,0;3.8463,5.5143,0;4.0849,1.9868,0;3.076,4.3282,0;4.2621,3.558,0;3.284,3.3501,0;
Duplicates	DB14209_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p7.sdf