CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13312_p0 (11044)

Formula C₂₆H₃₂N₂O₅

MW 452.55

InChIKey WOUOLAUOZXOLJQ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

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 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 3.0005

PSA 95.94

MR 125.386

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.22776

PM7_Total_Energy_ev -5474.87801

PM7_Electronic_Energy_ev -51614.56501

PM7_Dipole_Debye 5.09375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev 0.224

PM7_COSMO_Area_square_ang 468.32

PM7_COSMO_Volue_cubic_ang 570.65

PM7_Electron_Affinity_ev -0.224

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 9.462

PM7_Global_Hardness_ev 4.731

PM7_Global_Softness_ev 0.2113718030014796

PM7_Chemical_Potential_ev -4.507

PM7_Electronigativity_ev 4.507

PM7_Back_Donation_Energy_ev -1.18275

PM7_Electrophilicity_ev 2.146802895793701

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

SMILES c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N(C2Cc3ccccc3C2)CC(=O)O)C

Canonical_SMILES CCOC(=O)[C@@H](N[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/h29H

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)/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:19,20,24,1,4,5,2,3,8,9,6,7,21,23,16,17,22,25,12,10,11,18,26,14,13,15,27,28,32,30,29,31,33/E:(5,6)(7,8)(9,10)(11,12)(15,16)(20,21)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:11.5808,1.1271,0;;0,-1.0058,0;10.8396,.4558,0;11.3756,2.1059,0;.868,.5079,0;.868,-1.5037,0;9.8836,.7663,0;10.4196,2.4165,0;1.736,0,0;1.736,-1.0071,0;9.6687,1.7482,0;4.3782,1.6456,0;6.4884,.0496,0;7.1244,3.6261,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;8.7204,5.7363,0;4.4521,3.0579,0;8.7176,2.0572,0;5.5373,.3585,0;7.7666,2.3661,0;8.4115,4.7852,0;5.1213,2.3148,0;6.8155,2.6751,0;5.8644,2.984,0;4.5862,.6675,0;3.4271,1.9546,0;6.6964,-.9285,0;6.4552,4.3692,0;7.2315,.7188,0;8.1025,3.8341,0;12.0563,.9727,0;-.4337,.2487,0;-.4327,-1.2564,0;10.9443,-.0331,0;11.7477,2.44,0;.868,1.0079,0;.8677,-2.0037,0;9.513,.4306,0;10.317,2.9058,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;8.2449,5.8908,0;9.196,5.5818,0;8.8749,6.2118,0;4.0806,2.7233,0;4.8237,3.3925,0;4.1175,3.4294,0;8.5632,1.5816,0;8.8721,2.5327,0;5.6918,.8341,0;5.3828,-.117,0;7.6121,1.8906,0;7.921,2.8417,0;7.9359,4.9397,0;8.887,4.6307,0;5.4559,1.9433,0;6.661,2.1995,0;5.7604,3.4731,0;7.707,.5643,0;

Duplicates DB13312_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p0.sdf

Formula	C₂₆H₃₂N₂O₅
MW	452.55
InChIKey	WOUOLAUOZXOLJQ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
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	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	3.0005
PSA	95.94
MR	125.386
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.22776
PM7_Total_Energy_ev	-5474.87801
PM7_Electronic_Energy_ev	-51614.56501
PM7_Dipole_Debye	5.09375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	0.224
PM7_COSMO_Area_square_ang	468.32
PM7_COSMO_Volue_cubic_ang	570.65
PM7_Electron_Affinity_ev	-0.224
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	9.462
PM7_Global_Hardness_ev	4.731
PM7_Global_Softness_ev	0.2113718030014796
PM7_Chemical_Potential_ev	-4.507
PM7_Electronigativity_ev	4.507
PM7_Back_Donation_Energy_ev	-1.18275
PM7_Electrophilicity_ev	2.146802895793701
OPENEYE_Name	2-[[(2~{S})-2-[[(1~{S})-1-ethoxycarbonyl-3-phenyl-propyl]amino]propanoyl]-indan-2-yl-amino]acetic acid
SMILES	c1ccc(cc1)CCC(C(=O)OCC)NC(C(=O)N(C2Cc3ccccc3C2)CC(=O)O)C
Canonical_SMILES	CCOC(=O)[C@@H](N[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/h29H
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)/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:19,20,24,1,4,5,2,3,8,9,6,7,21,23,16,17,22,25,12,10,11,18,26,14,13,15,27,28,32,30,29,31,33/E:(5,6)(7,8)(9,10)(11,12)(15,16)(20,21)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:11.5808,1.1271,0;;0,-1.0058,0;10.8396,.4558,0;11.3756,2.1059,0;.868,.5079,0;.868,-1.5037,0;9.8836,.7663,0;10.4196,2.4165,0;1.736,0,0;1.736,-1.0071,0;9.6687,1.7482,0;4.3782,1.6456,0;6.4884,.0496,0;7.1244,3.6261,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;8.7204,5.7363,0;4.4521,3.0579,0;8.7176,2.0572,0;5.5373,.3585,0;7.7666,2.3661,0;8.4115,4.7852,0;5.1213,2.3148,0;6.8155,2.6751,0;5.8644,2.984,0;4.5862,.6675,0;3.4271,1.9546,0;6.6964,-.9285,0;6.4552,4.3692,0;7.2315,.7188,0;8.1025,3.8341,0;12.0563,.9727,0;-.4337,.2487,0;-.4327,-1.2564,0;10.9443,-.0331,0;11.7477,2.44,0;.868,1.0079,0;.8677,-2.0037,0;9.513,.4306,0;10.317,2.9058,0;2.4905,.7678,0;3.1268,.561,0;3.1268,-1.5684,0;2.4904,-1.7752,0;3.6574,-.8382,0;8.2449,5.8908,0;9.196,5.5818,0;8.8749,6.2118,0;4.0806,2.7233,0;4.8237,3.3925,0;4.1175,3.4294,0;8.5632,1.5816,0;8.8721,2.5327,0;5.6918,.8341,0;5.3828,-.117,0;7.6121,1.8906,0;7.921,2.8417,0;7.9359,4.9397,0;8.887,4.6307,0;5.4559,1.9433,0;6.661,2.1995,0;5.7604,3.4731,0;7.707,.5643,0;
Duplicates	DB13312_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13312_p0.sdf