CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00178_p7 (99)

Formula C₂₃H₃₂N₂O₅

MW 416.52

InChIKey HDACQVRGBOVJII-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 12

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 0.88

logP 1.2949

PSA 100.52

MR 118.219

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.40598

PM7_Total_Energy_ev -5105.07131

PM7_Electronic_Energy_ev -47616.80332

PM7_Dipole_Debye 23.09761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.412

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 410.45

PM7_COSMO_Volue_cubic_ang 522.43

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 7.412

PM7_Energy_Gap_ev 6.139

PM7_Global_Hardness_ev 3.0695

PM7_Global_Softness_ev 0.3257859586251833

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -0.767375

PM7_Electrophilicity_ev 3.071722796872455

OPENEYE_Name (2~{S},3~{a}~{S},6~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]pyrrole-2-carboxylate

SMILES c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2C(CC3C2CCC3)C(=O)[O-])C

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

InChI 1/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/f/h24H

InChI_3D 1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/p+1/t15-,17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:17,18,21,1,2,3,10,4,5,11,12,19,20,13,22,6,15,23,16,14,8,7,9,25,24,27,26,29,28,30/E:(5,6)(8,9)(27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s7s13;s11s13;s12s15;;;s6;s19;s17;s8s18;s9s20;s8s14s16;s22s23;d7;d8;d9;s7;s9s21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;/rC:7.3772,7.1569,0;7.5829,6.1782,0;6.4286,7.4736,0;6.8324,5.5095,0;5.6782,6.8049,0;5.8762,5.8194,0;4.3729,-1.1925,0;2.8085,1.7464,0;2.9712,4.5702,0;;.5843,-.8118,0;.5917,.8064,0;2.4863,-.821,0;3.0784,-.0149,0;1.5368,-.5071,0;1.5414,.493,0;.6614,5.8605,0;1.478,3.2396,0;5.1297,5.1541,0;4.3831,4.4889,0;1.3267,5.1139,0;2.1433,2.493,0;3.6365,3.8236,0;2.4946,.797,0;2.8899,3.1583,0;4.16,-2.1696,0;3.7877,1.9493,0;3.2851,5.5196,0;5.3255,-.8884,0;1.992,4.3673,0;7.7505,7.4895,0;8.0579,6.022,0;6.3279,7.9633,0;6.9353,5.0202,0;5.2039,6.9632,0;-.3731,-.3329,0;-.37,.3363,0;.7856,-1.2695,0;.1502,-1.0599,0;.1599,1.0584,0;.7972,1.2622,0;2.918,-1.0732,0;2.2806,-1.2767,0;3.4516,.3178,0;1.1336,-.2114,0;1.5439,.993,0;.2881,5.5279,0;1.0347,6.1932,0;.3288,6.2338,0;1.8513,3.5723,0;1.1047,2.907,0;1.1453,3.6129,0;5.4623,4.7808,0;4.797,5.5274,0;4.7157,4.1156,0;4.0504,4.8622,0;1.7,5.4466,0;.9534,4.7813,0;1.77,2.1604,0;3.9691,3.4503,0;2.5572,3.5316,0;3.2225,2.785,0;

Duplicates DB00178_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p7.sdf

Formula	C₂₃H₃₂N₂O₅
MW	416.52
InChIKey	HDACQVRGBOVJII-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	12
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	0.88
logP	1.2949
PSA	100.52
MR	118.219
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.40598
PM7_Total_Energy_ev	-5105.07131
PM7_Electronic_Energy_ev	-47616.80332
PM7_Dipole_Debye	23.09761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.412
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	410.45
PM7_COSMO_Volue_cubic_ang	522.43
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	7.412
PM7_Energy_Gap_ev	6.139
PM7_Global_Hardness_ev	3.0695
PM7_Global_Softness_ev	0.3257859586251833
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-0.767375
PM7_Electrophilicity_ev	3.071722796872455
OPENEYE_Name	(2~{S},3~{a}~{S},6~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]pyrrole-2-carboxylate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N2C(CC3C2CCC3)C(=O)[O-])C
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)C)CCc1ccccc1
InChI	1/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/f/h24H
InChI_3D	1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/p+1/t15-,17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:17,18,21,1,2,3,10,4,5,11,12,19,20,13,22,6,15,23,16,14,8,7,9,25,24,27,26,29,28,30/E:(5,6)(8,9)(27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s7s13;s11s13;s12s15;;;s6;s19;s17;s8s18;s9s20;s8s14s16;s22s23;d7;d8;d9;s7;s9s21;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s25;s25;/rC:7.3772,7.1569,0;7.5829,6.1782,0;6.4286,7.4736,0;6.8324,5.5095,0;5.6782,6.8049,0;5.8762,5.8194,0;4.3729,-1.1925,0;2.8085,1.7464,0;2.9712,4.5702,0;;.5843,-.8118,0;.5917,.8064,0;2.4863,-.821,0;3.0784,-.0149,0;1.5368,-.5071,0;1.5414,.493,0;.6614,5.8605,0;1.478,3.2396,0;5.1297,5.1541,0;4.3831,4.4889,0;1.3267,5.1139,0;2.1433,2.493,0;3.6365,3.8236,0;2.4946,.797,0;2.8899,3.1583,0;4.16,-2.1696,0;3.7877,1.9493,0;3.2851,5.5196,0;5.3255,-.8884,0;1.992,4.3673,0;7.7505,7.4895,0;8.0579,6.022,0;6.3279,7.9633,0;6.9353,5.0202,0;5.2039,6.9632,0;-.3731,-.3329,0;-.37,.3363,0;.7856,-1.2695,0;.1502,-1.0599,0;.1599,1.0584,0;.7972,1.2622,0;2.918,-1.0732,0;2.2806,-1.2767,0;3.4516,.3178,0;1.1336,-.2114,0;1.5439,.993,0;.2881,5.5279,0;1.0347,6.1932,0;.3288,6.2338,0;1.8513,3.5723,0;1.1047,2.907,0;1.1453,3.6129,0;5.4623,4.7808,0;4.797,5.5274,0;4.7157,4.1156,0;4.0504,4.8622,0;1.7,5.4466,0;.9534,4.7813,0;1.77,2.1604,0;3.9691,3.4503,0;2.5572,3.5316,0;3.2225,2.785,0;
Duplicates	DB00178_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p7.sdf