CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14208_p7 (11864)

Formula C₂₁H₂₇N₂O₅

MW 387.45

InChIKey KEDYTOTWMPBSLG-QAUSBDFMNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

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 -1.98

logP 0.8164

PSA 111.52

MR 109.092

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.92446

PM7_Total_Energy_ev -4795.37963

PM7_Electronic_Energy_ev -41842.99003

PM7_Dipole_Debye 8.15604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.316

PM7_LUMO_Energy_ev 2.188

PM7_COSMO_Area_square_ang 379.05

PM7_COSMO_Volue_cubic_ang 478.37

PM7_Electron_Affinity_ev -2.188

PM7_Ionization_Energy_ev 5.316

PM7_Energy_Gap_ev 7.504

PM7_Global_Hardness_ev 3.752

PM7_Global_Softness_ev 0.26652452025586354

PM7_Chemical_Potential_ev -1.564

PM7_Electronigativity_ev 1.564

PM7_Back_Donation_Energy_ev -0.938

PM7_Electrophilicity_ev 0.3259722814498934

OPENEYE_Name (2~{S},3~{a}~{S},6~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxylato-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)[O-])[NH2+]C(C(=O)N2C(CC3C2CCC3)C(=O)[O-])C

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

InChI 1/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/p-1/fC21H27N2O5/h22H/q-1

InChI_3D 1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/p+1/t13-,15-,16-,17-,18-/m0/s1

AuxInfo 1/1/N:17,1,2,3,10,4,5,11,12,18,19,13,20,6,15,21,16,14,8,9,7,23,22,25,26,28,24,27/E:(3,4)(6,7)(25,26)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s7s13;s11s13;s12s15;;s6;s18;s8s17;s9s19;s8s14s16;s20s21;d7;d8;d9;s7;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;/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;1.478,3.2396,0;5.1297,5.1541,0;4.3831,4.4889,0;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;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;1.77,2.1604,0;3.9691,3.4503,0;2.5572,3.5316,0;3.2225,2.785,0;

Duplicates DB14208_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14208_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14208_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14208_p7.sdf

Formula	C₂₁H₂₇N₂O₅
MW	387.45
InChIKey	KEDYTOTWMPBSLG-QAUSBDFMNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
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	-1.98
logP	0.8164
PSA	111.52
MR	109.092
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.92446
PM7_Total_Energy_ev	-4795.37963
PM7_Electronic_Energy_ev	-41842.99003
PM7_Dipole_Debye	8.15604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.316
PM7_LUMO_Energy_ev	2.188
PM7_COSMO_Area_square_ang	379.05
PM7_COSMO_Volue_cubic_ang	478.37
PM7_Electron_Affinity_ev	-2.188
PM7_Ionization_Energy_ev	5.316
PM7_Energy_Gap_ev	7.504
PM7_Global_Hardness_ev	3.752
PM7_Global_Softness_ev	0.26652452025586354
PM7_Chemical_Potential_ev	-1.564
PM7_Electronigativity_ev	1.564
PM7_Back_Donation_Energy_ev	-0.938
PM7_Electrophilicity_ev	0.3259722814498934
OPENEYE_Name	(2~{S},3~{a}~{S},6~{a}~{S})-1-[(2~{S})-2-[[(1~{S})-1-carboxylato-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)[O-])[NH2+]C(C(=O)N2C(CC3C2CCC3)C(=O)[O-])C
Canonical_SMILES	OC(=O)[C@@H]([NH2+][C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)C)CCc1ccccc1
InChI	1/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/p-1/fC21H27N2O5/h22H/q-1
InChI_3D	1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/p+1/t13-,15-,16-,17-,18-/m0/s1
AuxInfo	1/1/N:17,1,2,3,10,4,5,11,12,18,19,13,20,6,15,21,16,14,8,9,7,23,22,25,26,28,24,27/E:(3,4)(6,7)(25,26)(27,28)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;;s7s13;s11s13;s12s15;;s6;s18;s8s17;s9s19;s8s14s16;s20s21;d7;d8;d9;s7;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s23;/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;1.478,3.2396,0;5.1297,5.1541,0;4.3831,4.4889,0;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;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;1.77,2.1604,0;3.9691,3.4503,0;2.5572,3.5316,0;3.2225,2.785,0;
Duplicates	DB14208_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14208_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14208_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14208_p7.sdf