CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00178_p0 (98)

Formula C₂₃H₃₂N₂O₅

MW 416.52

InChIKey HDACQVRGBOVJII-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 2.712

PSA 95.94

MR 116.962

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.05399

PM7_Total_Energy_ev -5107.17079

PM7_Electronic_Energy_ev -47030.53435

PM7_Dipole_Debye 5.11877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev 0.097

PM7_COSMO_Area_square_ang 417.62

PM7_COSMO_Volue_cubic_ang 527.51

PM7_Electron_Affinity_ev -0.097

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 9.474

PM7_Global_Hardness_ev 4.737

PM7_Global_Softness_ev 0.21110407430863415

PM7_Chemical_Potential_ev -4.64

PM7_Electronigativity_ev 4.64

PM7_Back_Donation_Energy_ev -1.18425

PM7_Electrophilicity_ev 2.272493139117585

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

SMILES c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2C(CC3C2CCC3)C(=O)O)C

Canonical_SMILES CCOC(=O)[C@@H](N[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/h27H

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)/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:17,18,21,1,2,3,10,4,5,11,12,19,20,13,22,6,15,23,16,14,8,7,9,25,24,27,29,26,28,30/E:(5,6)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-4.4075,2.0204,0;-3.7443,1.2719,0;-4.0963,2.9708,0;-2.76,1.4758,0;-3.112,3.1747,0;-2.4389,2.4283,0;4.3729,-1.1925,0;2.8085,1.7464,0;.2959,4.016,0;;.5843,-.8118,0;.5917,.8064,0;2.4863,-.821,0;3.0784,-.0149,0;1.5368,-.5071,0;1.5414,.493,0;-1.0592,6.2884,0;2.8899,3.1583,0;-1.4596,2.6311,0;-.4804,2.8339,0;-.8564,5.3091,0;2.1433,2.493,0;.4988,3.0368,0;2.4946,.797,0;1.478,3.2396,0;5.3255,-.8884,0;3.7877,1.9493,0;1.0425,4.6813,0;4.16,-2.1696,0;-.6535,4.3299,0;-4.8971,1.919,0;-3.902,.7974,0;-4.4295,3.3436,0;-2.4285,1.1015,0;-2.9564,3.6499,0;-.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;-1.5488,6.1869,0;-.5696,6.3898,0;-1.1606,6.778,0;3.2225,2.785,0;2.5572,3.5316,0;3.2632,3.491,0;-1.3582,2.1415,0;-1.5611,3.1207,0;-.379,2.3443,0;-.5819,3.3236,0;-.3668,5.4106,0;-1.346,5.2077,0;1.77,2.1604,0;.6002,2.5472,0;1.635,3.7144,0;4.5299,-2.506,0;

Duplicates DB00178_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p0.sdf

Formula	C₂₃H₃₂N₂O₅
MW	416.52
InChIKey	HDACQVRGBOVJII-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	2.712
PSA	95.94
MR	116.962
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.05399
PM7_Total_Energy_ev	-5107.17079
PM7_Electronic_Energy_ev	-47030.53435
PM7_Dipole_Debye	5.11877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	0.097
PM7_COSMO_Area_square_ang	417.62
PM7_COSMO_Volue_cubic_ang	527.51
PM7_Electron_Affinity_ev	-0.097
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	9.474
PM7_Global_Hardness_ev	4.737
PM7_Global_Softness_ev	0.21110407430863415
PM7_Chemical_Potential_ev	-4.64
PM7_Electronigativity_ev	4.64
PM7_Back_Donation_Energy_ev	-1.18425
PM7_Electrophilicity_ev	2.272493139117585
OPENEYE_Name	(2~{S},3~{a}~{S},6~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-3,3~{a},4,5,6,6~{a}-hexahydro-2~{H}-cyclopenta[b]pyrrole-2-carboxylic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N2C(CC3C2CCC3)C(=O)O)C
Canonical_SMILES	CCOC(=O)[C@@H](N[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/h27H
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)/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:17,18,21,1,2,3,10,4,5,11,12,19,20,13,22,6,15,23,16,14,8,7,9,25,24,27,29,26,28,30/E:(5,6)(8,9)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-4.4075,2.0204,0;-3.7443,1.2719,0;-4.0963,2.9708,0;-2.76,1.4758,0;-3.112,3.1747,0;-2.4389,2.4283,0;4.3729,-1.1925,0;2.8085,1.7464,0;.2959,4.016,0;;.5843,-.8118,0;.5917,.8064,0;2.4863,-.821,0;3.0784,-.0149,0;1.5368,-.5071,0;1.5414,.493,0;-1.0592,6.2884,0;2.8899,3.1583,0;-1.4596,2.6311,0;-.4804,2.8339,0;-.8564,5.3091,0;2.1433,2.493,0;.4988,3.0368,0;2.4946,.797,0;1.478,3.2396,0;5.3255,-.8884,0;3.7877,1.9493,0;1.0425,4.6813,0;4.16,-2.1696,0;-.6535,4.3299,0;-4.8971,1.919,0;-3.902,.7974,0;-4.4295,3.3436,0;-2.4285,1.1015,0;-2.9564,3.6499,0;-.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;-1.5488,6.1869,0;-.5696,6.3898,0;-1.1606,6.778,0;3.2225,2.785,0;2.5572,3.5316,0;3.2632,3.491,0;-1.3582,2.1415,0;-1.5611,3.1207,0;-.379,2.3443,0;-.5819,3.3236,0;-.3668,5.4106,0;-1.346,5.2077,0;1.77,2.1604,0;.6002,2.5472,0;1.635,3.7144,0;4.5299,-2.506,0;
Duplicates	DB00178_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00178_p0.sdf