CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14209_p0 (11865)

Formula C₂₂H₃₀N₂O₅

MW 402.49

InChIKey AHYHTSYNOHNUSH-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

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 -2.91

logP 2.6236

PSA 106.94

MR 112.641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.65123

PM7_Total_Energy_ev -4957.30569

PM7_Electronic_Energy_ev -44780.36369

PM7_Dipole_Debye 4.23257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 399.13

PM7_COSMO_Volue_cubic_ang 495.07

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 9.555

PM7_Global_Hardness_ev 4.7775

PM7_Global_Softness_ev 0.20931449502878074

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.194375

PM7_Electrophilicity_ev 2.3163077184720042

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

SMILES c1ccc(cc1)CCC(C(=O)O)NC(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)N[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)/f/h26,28H

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)/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:18,1,2,3,10,11,4,5,12,13,19,20,14,21,6,16,22,17,15,8,9,7,24,23,26,29,27,28,25/E:(3,4)(7,8)/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;/rC:-4.2145,2.5045,0;-3.5475,1.7594,0;-3.9083,3.4565,0;-2.5643,1.9684,0;-2.925,3.6655,0;-2.2481,2.9225,0;4.5863,-.6686,0;3.0028,2.268,0;.4785,4.5245,0;;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;3.0768,3.6802,0;-1.2699,3.1305,0;-.2918,3.3384,0;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;-.4726,4.8335,0;4.3785,-1.6468,0;1.2216,5.1936,0;-4.7036,2.4006,0;-3.7027,1.2841,0;-4.2434,3.8276,0;-2.2308,1.5959,0;-2.7719,4.1415,0;-.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;2.7422,4.0518,0;3.4114,3.3087,0;3.4484,4.0148,0;-1.1659,2.6414,0;-1.3739,3.6195,0;-.1878,2.8493,0;-.3957,3.8275,0;1.9621,2.6765,0;.7903,3.0572,0;1.819,4.2298,0;4.7501,-1.9813,0;1.1176,5.6827,0;

Duplicates DB14209_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p0.sdf

Formula	C₂₂H₃₀N₂O₅
MW	402.49
InChIKey	AHYHTSYNOHNUSH-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
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	-2.91
logP	2.6236
PSA	106.94
MR	112.641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.65123
PM7_Total_Energy_ev	-4957.30569
PM7_Electronic_Energy_ev	-44780.36369
PM7_Dipole_Debye	4.23257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	399.13
PM7_COSMO_Volue_cubic_ang	495.07
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	9.555
PM7_Global_Hardness_ev	4.7775
PM7_Global_Softness_ev	0.20931449502878074
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.194375
PM7_Electrophilicity_ev	2.3163077184720042
OPENEYE_Name	(2~{S},3~{a}~{R},7~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxy-3-phenyl-propyl]amino]propanoyl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindole-2-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NC(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)N[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)/f/h26,28H
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)/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:18,1,2,3,10,11,4,5,12,13,19,20,14,21,6,16,22,17,15,8,9,7,24,23,26,29,27,28,25/E:(3,4)(7,8)/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;s29;/rC:-4.2145,2.5045,0;-3.5475,1.7594,0;-3.9083,3.4565,0;-2.5643,1.9684,0;-2.925,3.6655,0;-2.2481,2.9225,0;4.5863,-.6686,0;3.0028,2.268,0;.4785,4.5245,0;;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;3.0768,3.6802,0;-1.2699,3.1305,0;-.2918,3.3384,0;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;-.4726,4.8335,0;4.3785,-1.6468,0;1.2216,5.1936,0;-4.7036,2.4006,0;-3.7027,1.2841,0;-4.2434,3.8276,0;-2.2308,1.5959,0;-2.7719,4.1415,0;-.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;2.7422,4.0518,0;3.4114,3.3087,0;3.4484,4.0148,0;-1.1659,2.6414,0;-1.3739,3.6195,0;-.1878,2.8493,0;-.3957,3.8275,0;1.9621,2.6765,0;.7903,3.0572,0;1.819,4.2298,0;4.7501,-1.9813,0;1.1176,5.6827,0;
Duplicates	DB14209_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14209_p0.sdf