CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13312_p7 (11045)

Formula C₂₆H₃₂N₂O₅

MW 452.55

InChIKey WOUOLAUOZXOLJQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

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 1.02

logP 1.5834

PSA 100.52

MR 126.643

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.58038

PM7_Total_Energy_ev -5473.91696

PM7_Electronic_Energy_ev -51987.68362

PM7_Dipole_Debye 11.89877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -0.458

PM7_COSMO_Area_square_ang 465.37

PM7_COSMO_Volue_cubic_ang 562.9

PM7_Electron_Affinity_ev 0.458

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.763

PM7_Global_Hardness_ev 3.8815

PM7_Global_Softness_ev 0.2576323586242432

PM7_Chemical_Potential_ev -4.3395

PM7_Electronigativity_ev 4.3395

PM7_Back_Donation_Energy_ev -0.970375

PM7_Electrophilicity_ev 2.425770997037228

OPENEYE_Name 2-[[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-indan-2-yl-amino]acetate

SMILES c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N(C2Cc3ccccc3C2)CC(=O)[O-])C

Canonical_SMILES CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1

InChI 1/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/f/h27H

InChI_3D 1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/p+1/t18-,23-/m0/s1

AuxInfo 1/1/N:19,20,24,1,4,5,2,3,8,9,6,7,21,23,16,17,22,25,12,10,11,18,26,14,13,15,27,28,30,32,29,31,33/E:(5,6)(7,8)(9,10)(11,12)(15,16)(20,21)(29,30)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s16s17;;;s12;s14;s21;s19;s13s20;s15s23;s25s26;s13s18s22;d13;d14;d15;s14;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;/rC:.43,7.5242,0;;0,-1.0058,0;.1183,6.574,0;1.4076,7.735,0;.868,.5079,0;.868,-1.5037,0;.791,5.827,0;2.0802,6.988,0;1.736,0,0;1.736,-1.0071,0;1.7754,6.0303,0;4.3782,1.6456,0;6.4884,.0496,0;4.526,4.4702,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;6.9633,5.4996,0;5.8644,2.984,0;2.4445,5.2872,0;5.5373,.3585,0;3.1137,4.5441,0;6.2202,4.8304,0;5.1213,2.3148,0;3.7829,3.801,0;4.4521,3.0579,0;4.5862,.6675,0;3.4271,1.9546,0;7.2315,.7188,0;4.318,5.4483,0;6.6964,-.9285,0;5.4771,4.1612,0;.0954,7.8957,0;-.4337,.2487,0;-.4327,-1.2564,0;-.3709,6.4707,0;1.5613,8.2108,0;.868,1.0079,0;.8677,-2.0037,0;.6351,5.3519,0;2.569,7.0935,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;7.2979,5.1281,0;6.6287,5.8712,0;7.3348,5.8342,0;6.199,2.6125,0;5.5298,3.3555,0;6.2359,3.3186,0;2.073,4.9526,0;2.8161,5.6218,0;5.6918,.8341,0;5.3828,-.117,0;2.7422,4.2095,0;3.4853,4.8787,0;5.8856,5.202,0;6.5548,4.4589,0;5.4559,1.9433,0;3.4114,3.4664,0;4.8237,3.3925,0;4.0806,2.7233,0;

Duplicates DB13312_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p7.sdf

Formula	C₂₆H₃₂N₂O₅
MW	452.55
InChIKey	WOUOLAUOZXOLJQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
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	1.02
logP	1.5834
PSA	100.52
MR	126.643
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.58038
PM7_Total_Energy_ev	-5473.91696
PM7_Electronic_Energy_ev	-51987.68362
PM7_Dipole_Debye	11.89877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-0.458
PM7_COSMO_Area_square_ang	465.37
PM7_COSMO_Volue_cubic_ang	562.9
PM7_Electron_Affinity_ev	0.458
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.763
PM7_Global_Hardness_ev	3.8815
PM7_Global_Softness_ev	0.2576323586242432
PM7_Chemical_Potential_ev	-4.3395
PM7_Electronigativity_ev	4.3395
PM7_Back_Donation_Energy_ev	-0.970375
PM7_Electrophilicity_ev	2.425770997037228
OPENEYE_Name	2-[[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]ammonio]propanoyl]-indan-2-yl-amino]acetate
SMILES	c1ccc(cc1)CCC(C(=O)OCC)[NH2+]C(C(=O)N(C2Cc3ccccc3C2)CC(=O)[O-])C
Canonical_SMILES	CCOC(=O)[C@@H]([NH2+][C@H](C(=O)N(C1Cc2c(C1)cccc2)CC(=O)O)C)CCc1ccccc1
InChI	1/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/f/h27H
InChI_3D	1S/C26H32N2O5/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30)/p+1/t18-,23-/m0/s1
AuxInfo	1/1/N:19,20,24,1,4,5,2,3,8,9,6,7,21,23,16,17,22,25,12,10,11,18,26,14,13,15,27,28,30,32,29,31,33/E:(5,6)(7,8)(9,10)(11,12)(15,16)(20,21)(29,30)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;;s10;s11;s16s17;;;s12;s14;s21;s19;s13s20;s15s23;s25s26;s13s18s22;d13;d14;d15;s14;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;/rC:.43,7.5242,0;;0,-1.0058,0;.1183,6.574,0;1.4076,7.735,0;.868,.5079,0;.868,-1.5037,0;.791,5.827,0;2.0802,6.988,0;1.736,0,0;1.736,-1.0071,0;1.7754,6.0303,0;4.3782,1.6456,0;6.4884,.0496,0;4.526,4.4702,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;6.9633,5.4996,0;5.8644,2.984,0;2.4445,5.2872,0;5.5373,.3585,0;3.1137,4.5441,0;6.2202,4.8304,0;5.1213,2.3148,0;3.7829,3.801,0;4.4521,3.0579,0;4.5862,.6675,0;3.4271,1.9546,0;7.2315,.7188,0;4.318,5.4483,0;6.6964,-.9285,0;5.4771,4.1612,0;.0954,7.8957,0;-.4337,.2487,0;-.4327,-1.2564,0;-.3709,6.4707,0;1.5613,8.2108,0;.868,1.0079,0;.8677,-2.0037,0;.6351,5.3519,0;2.569,7.0935,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;7.2979,5.1281,0;6.6287,5.8712,0;7.3348,5.8342,0;6.199,2.6125,0;5.5298,3.3555,0;6.2359,3.3186,0;2.073,4.9526,0;2.8161,5.6218,0;5.6918,.8341,0;5.3828,-.117,0;2.7422,4.2095,0;3.4853,4.8787,0;5.8856,5.202,0;6.5548,4.4589,0;5.4559,1.9433,0;3.4114,3.4664,0;4.8237,3.3925,0;4.0806,2.7233,0;
Duplicates	DB13312_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p7.sdf