CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110439_s0_p7 (11287)

Formula C₁₉H₂₅N₂O₅

MW 361.42

InChIKey CTSKSCPCVAXLDX-PKEYGYFWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

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 -2.39

logP 0.4279

PSA 111.52

MR 101.592

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.94238

PM7_Total_Energy_ev -4522.60201

PM7_Electronic_Energy_ev -37185.68389

PM7_Dipole_Debye 6.85839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.765

PM7_LUMO_Energy_ev 2.339

PM7_COSMO_Area_square_ang 366.59

PM7_COSMO_Volue_cubic_ang 443.11

PM7_Electron_Affinity_ev -2.339

PM7_Ionization_Energy_ev 5.765

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -1.713

PM7_Electronigativity_ev 1.713

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 0.3620889684106614

OPENEYE_Name (2~{R})-2-[[(3~{S},7~{R})-1-(carboxylatomethyl)-7-methyl-2-oxo-azepan-3-yl]ammonio]-4-phenyl-butanoate

SMILES c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C2C(=O)N(C(CCC2)C)CC(=O)[O-]

Canonical_SMILES C[C@@H]1CCC[C@@H](C(=O)N1CC(=O)O)[NH2+][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)/p-1/fC19H25N2O5/h20H/q-1

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)/p+1/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:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-6.5255,-5.2177,0;-5.5387,-5.3796,0;-6.8841,-4.2841,0;-4.904,-4.6002,0;-6.2494,-3.5047,0;-5.2561,-3.6587,0;-1.3907,1.7794,0;-.4606,4.2011,0;-4.1373,-.701,0;;-1.0058,.0072,0;.6361,.776,0;-1.6255,.8001,0;.4188,1.7552,0;2.1688,1.7423,0;-4.6247,-2.8833,0;-.4723,3.2011,0;-3.9933,-2.1078,0;-3.3619,-1.3324,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;.4112,4.6909,0;-5.0719,-1.0568,0;-1.3207,4.7112,0;-3.9782,.2863,0;-6.8412,-5.6054,0;-5.3614,-5.8472,0;-7.3778,-4.2053,0;-4.4106,-4.6812,0;-6.4287,-3.0379,0;.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;-4.237,-3.199,0;-5.0124,-2.5676,0;.0277,3.1953,0;-.9723,3.207,0;-3.6056,-2.4235,0;-4.381,-1.7921,0;-2.9742,-1.6481,0;-3.1182,-.2412,0;-2.3427,-.8726,0;

Duplicates CHEMBL110439_s0_p7;CHEMBL311363_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p7.sdf

Formula	C₁₉H₂₅N₂O₅
MW	361.42
InChIKey	CTSKSCPCVAXLDX-PKEYGYFWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
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	-2.39
logP	0.4279
PSA	111.52
MR	101.592
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.94238
PM7_Total_Energy_ev	-4522.60201
PM7_Electronic_Energy_ev	-37185.68389
PM7_Dipole_Debye	6.85839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.765
PM7_LUMO_Energy_ev	2.339
PM7_COSMO_Area_square_ang	366.59
PM7_COSMO_Volue_cubic_ang	443.11
PM7_Electron_Affinity_ev	-2.339
PM7_Ionization_Energy_ev	5.765
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-1.713
PM7_Electronigativity_ev	1.713
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	0.3620889684106614
OPENEYE_Name	(2~{R})-2-[[(3~{S},7~{R})-1-(carboxylatomethyl)-7-methyl-2-oxo-azepan-3-yl]ammonio]-4-phenyl-butanoate
SMILES	c1ccc(cc1)CCC(C(=O)[O-])[NH2+]C2C(=O)N(C(CCC2)C)CC(=O)[O-]
Canonical_SMILES	C[C@@H]1CCC[C@@H](C(=O)N1CC(=O)O)[NH2+][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)/p-1/fC19H25N2O5/h20H/q-1
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)/p+1/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:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCNN+OOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:-6.5255,-5.2177,0;-5.5387,-5.3796,0;-6.8841,-4.2841,0;-4.904,-4.6002,0;-6.2494,-3.5047,0;-5.2561,-3.6587,0;-1.3907,1.7794,0;-.4606,4.2011,0;-4.1373,-.701,0;;-1.0058,.0072,0;.6361,.776,0;-1.6255,.8001,0;.4188,1.7552,0;2.1688,1.7423,0;-4.6247,-2.8833,0;-.4723,3.2011,0;-3.9933,-2.1078,0;-3.3619,-1.3324,0;-.484,2.2012,0;-2.7305,-.5569,0;-2.1649,2.4123,0;.4112,4.6909,0;-5.0719,-1.0568,0;-1.3207,4.7112,0;-3.9782,.2863,0;-6.8412,-5.6054,0;-5.3614,-5.8472,0;-7.3778,-4.2053,0;-4.4106,-4.6812,0;-6.4287,-3.0379,0;.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;-4.237,-3.199,0;-5.0124,-2.5676,0;.0277,3.1953,0;-.9723,3.207,0;-3.6056,-2.4235,0;-4.381,-1.7921,0;-2.9742,-1.6481,0;-3.1182,-.2412,0;-2.3427,-.8726,0;
Duplicates	CHEMBL110439_s0_p7;CHEMBL311363_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110439_s0_p7.sdf