CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110439_s0_p0 (11286)

Formula C₁₉H₂₆N₂O₅

MW 362.42

InChIKey CTSKSCPCVAXLDX-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.81

logP 1.845

PSA 106.94

MR 100.334

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.5468

PM7_Total_Energy_ev -4534.54507

PM7_Electronic_Energy_ev -36182.49085

PM7_Dipole_Debye 6.38783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev 0.25

PM7_COSMO_Area_square_ang 382.71

PM7_COSMO_Volue_cubic_ang 447.55

PM7_Electron_Affinity_ev -0.25

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 9.62

PM7_Global_Hardness_ev 4.81

PM7_Global_Softness_ev 0.2079002079002079

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.2025

PM7_Electrophilicity_ev 2.1614968814968814

OPENEYE_Name (2~{R})-2-[[(3~{S},7~{R})-1-(carboxymethyl)-7-methyl-2-oxo-azepan-3-yl]amino]-4-phenyl-butanoic acid

SMILES c1ccc(cc1)CCC(C(=O)O)NC2C(=O)N(C(CCC2)C)CC(=O)O

Canonical_SMILES C[C@@H]1CCC[C@@H](C(=O)N1CC(=O)O)N[C@@H](C(=O)O)CCc1ccccc1

InChI 1/C19H26N2O5/c1-13-6-5-9-15(18(24)21(13)12-17(22)23)20-16(19(25)26)11-10-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,20H,5-6,9-12H2,1H3,(H,22,23)(H,25,26)/f/h22,25H

InChI_3D 1S/C19H26N2O5/c1-13-6-5-9-15(18(24)21(13)12-17(22)23)20-16(19(25)26)11-10-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,20H,5-6,9-12H2,1H3,(H,22,23)(H,25,26)/t13-,15+,16-/m1/s1

AuxInfo 1/1/N:15,1,2,3,10,12,4,5,11,16,18,17,14,6,13,19,8,7,9,21,20,23,25,22,24,26/E:(3,4)(7,8)(22,23)(25,26)/F:15,1,2,3,10,12,4,5,11,16,18,17,14,6,13,19,8,7,9,21,20,25,23,22,26,24/E:(3,4)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s12;s14;s6;s8;s16;s9s18;s7s14s17;s13s19;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s25;s26;/rC:-8.6643,.3993,0;-8.0351,1.1766,0;-8.3112,-.5363,0;-7.0427,1.0167,0;-7.3188,-.6962,0;-6.6795,.0795,0;-1.3907,1.7794,0;-.4606,4.2011,0;-3.8768,-1.3851,0;;-1.0058,.0072,0;.6361,.776,0;-1.6255,.8001,0;.4188,1.7552,0;2.1688,1.7423,0;-5.6923,-.0796,0;-.4723,3.2011,0;-4.705,-.2387,0;-3.7177,-.3978,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-1.3207,4.7112,0;-4.8114,-1.7409,0;.4112,4.6909,0;-3.1014,-2.0165,0;-9.158,.4788,0;-8.2137,1.6436,0;-8.6274,-.9236,0;-6.7282,1.4053,0;-7.1422,-1.164,0;.448,-.222,0;-.1158,-.4864,0;-.8985,-.4811,0;-1.4582,-.2057,0;1.0884,.9891,0;.9435,.3817,0;-2.0737,1.0218,0;.5343,2.2417,0;2.1724,2.2423,0;2.1651,1.2423,0;2.6687,1.7386,0;-5.6127,.414,0;-5.7718,-.5733,0;-.9723,3.207,0;.0277,3.1953,0;-4.6255,.2549,0;-4.7845,-.7324,0;-3.6382,.0958,0;-2.5525,-1.0242,0;.4171,5.1909,0;-3.1809,-2.5101,0;

Duplicates CHEMBL110439_s0_p0;CHEMBL311363_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p0.sdf

Formula	C₁₉H₂₆N₂O₅
MW	362.42
InChIKey	CTSKSCPCVAXLDX-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.81
logP	1.845
PSA	106.94
MR	100.334
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.5468
PM7_Total_Energy_ev	-4534.54507
PM7_Electronic_Energy_ev	-36182.49085
PM7_Dipole_Debye	6.38783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	0.25
PM7_COSMO_Area_square_ang	382.71
PM7_COSMO_Volue_cubic_ang	447.55
PM7_Electron_Affinity_ev	-0.25
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	9.62
PM7_Global_Hardness_ev	4.81
PM7_Global_Softness_ev	0.2079002079002079
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.2025
PM7_Electrophilicity_ev	2.1614968814968814
OPENEYE_Name	(2~{R})-2-[[(3~{S},7~{R})-1-(carboxymethyl)-7-methyl-2-oxo-azepan-3-yl]amino]-4-phenyl-butanoic acid
SMILES	c1ccc(cc1)CCC(C(=O)O)NC2C(=O)N(C(CCC2)C)CC(=O)O
Canonical_SMILES	C[C@@H]1CCC[C@@H](C(=O)N1CC(=O)O)N[C@@H](C(=O)O)CCc1ccccc1
InChI	1/C19H26N2O5/c1-13-6-5-9-15(18(24)21(13)12-17(22)23)20-16(19(25)26)11-10-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,20H,5-6,9-12H2,1H3,(H,22,23)(H,25,26)/f/h22,25H
InChI_3D	1S/C19H26N2O5/c1-13-6-5-9-15(18(24)21(13)12-17(22)23)20-16(19(25)26)11-10-14-7-3-2-4-8-14/h2-4,7-8,13,15-16,20H,5-6,9-12H2,1H3,(H,22,23)(H,25,26)/t13-,15+,16-/m1/s1
AuxInfo	1/1/N:15,1,2,3,10,12,4,5,11,16,18,17,14,6,13,19,8,7,9,21,20,23,25,22,24,26/E:(3,4)(7,8)(22,23)(25,26)/F:15,1,2,3,10,12,4,5,11,16,18,17,14,6,13,19,8,7,9,21,20,25,23,22,26,24/E:(3,4)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s12;s14;s6;s8;s16;s9s18;s7s14s17;s13s19;d7;d8;d9;s8;s9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s25;s26;/rC:-8.6643,.3993,0;-8.0351,1.1766,0;-8.3112,-.5363,0;-7.0427,1.0167,0;-7.3188,-.6962,0;-6.6795,.0795,0;-1.3907,1.7794,0;-.4606,4.2011,0;-3.8768,-1.3851,0;;-1.0058,.0072,0;.6361,.776,0;-1.6255,.8001,0;.4188,1.7552,0;2.1688,1.7423,0;-5.6923,-.0796,0;-.4723,3.2011,0;-4.705,-.2387,0;-3.7177,-.3978,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;-1.3207,4.7112,0;-4.8114,-1.7409,0;.4112,4.6909,0;-3.1014,-2.0165,0;-9.158,.4788,0;-8.2137,1.6436,0;-8.6274,-.9236,0;-6.7282,1.4053,0;-7.1422,-1.164,0;.448,-.222,0;-.1158,-.4864,0;-.8985,-.4811,0;-1.4582,-.2057,0;1.0884,.9891,0;.9435,.3817,0;-2.0737,1.0218,0;.5343,2.2417,0;2.1724,2.2423,0;2.1651,1.2423,0;2.6687,1.7386,0;-5.6127,.414,0;-5.7718,-.5733,0;-.9723,3.207,0;.0277,3.1953,0;-4.6255,.2549,0;-4.7845,-.7324,0;-3.6382,.0958,0;-2.5525,-1.0242,0;.4171,5.1909,0;-3.1809,-2.5101,0;
Duplicates	CHEMBL110439_s0_p0;CHEMBL311363_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p0.sdf