CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100966_p0 (1019)

Formula C₁₈H₃₁N₃O₆

MW 385.46

InChIKey UERNDUXVRTZBPS-HPRFPMAVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.81

logP 1.7822

PSA 127.25

MR 107.282

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.72568

PM7_Total_Energy_ev -4961.62467

PM7_Electronic_Energy_ev -42248.17947

PM7_Dipole_Debye 6.76542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 410.57

PM7_COSMO_Volue_cubic_ang 488.23

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 9.315

PM7_Global_Hardness_ev 4.6575

PM7_Global_Softness_ev 0.2147074610842727

PM7_Chemical_Potential_ev -4.6635

PM7_Electronigativity_ev 4.6635

PM7_Back_Donation_Energy_ev -1.164375

PM7_Electrophilicity_ev 2.3347538647342994

OPENEYE_Name (4~{S})-3-[(2~{R})-2-[[(1~{S})-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid

SMILES C1(=O)N(C(CN1C)C(=O)O)C(=O)C(C)NC(C(=O)O)CCCCCCCC

Canonical_SMILES CCCCCCCC[C@@H](C(=O)O)N[C@@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)C

InChI 1/C18H31N3O6/c1-4-5-6-7-8-9-10-13(16(23)24)19-12(2)15(22)21-14(17(25)26)11-20(3)18(21)27/h12-14,19H,4-11H2,1-3H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C18H31N3O6/c1-4-5-6-7-8-9-10-13(16(23)24)19-12(2)15(22)21-14(17(25)26)11-20(3)18(21)27/h12-14,19H,4-11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14+/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,12,13,14,15,16,5,17,18,6,3,4,2,1,21,20,19,24,25,27,23,26,22/E:(23,24)(25,26)/F:7,8,9,10,11,12,13,14,15,16,5,17,18,6,3,4,2,1,21,20,19,24,27,25,26,23,22/rA:58cCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s7;s10;s11;s12;s13;s14;s15;s3s8;s4s16;s1s3s6;s1s5s9;s17s18;d1;d2;d3;d4;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s26;s27;/rC:1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;-.1354,2.9077,0;;-.3065,.9519,0;-6.1399,5.8985,0;2.2297,3.5452,0;1.5883,-.8097,0;-5.1399,5.9,0;-4.1399,5.9015,0;-3.1399,5.9031,0;-2.1399,5.9046,0;-1.1399,5.9061,0;-.1399,5.9077,0;-.1384,4.9077,0;1.3644,3.0439,0;-.1369,3.9077,0;.5007,1.5426,0;1.0014,0,0;.8631,3.9092,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3676,3.0413,0;.7314,2.409,0;-2.0108,-.7533,0;-1.0006,2.4063,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-6.1392,5.3985,0;-6.1407,6.3985,0;-6.6399,5.8977,0;1.979,3.9779,0;2.4804,3.1126,0;2.6623,3.7959,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;-5.1407,6.4,0;-5.1392,5.4,0;-4.1407,6.4015,0;-4.1392,5.4015,0;-3.1407,6.4031,0;-3.1392,5.4031,0;-2.1407,6.4046,0;-2.1392,5.4046,0;-1.1407,6.4061,0;-1.1392,5.4061,0;-.1407,6.4077,0;.3601,5.9084,0;-.6384,4.9069,0;.3616,4.9084,0;1.6151,2.6113,0;-.6369,3.9069,0;1.1124,4.3426,0;-2.4677,-.9564,0;-1.434,2.6557,0;

Duplicates CHEMBL100966_p0;CHEMBL101360_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100966_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100966_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100966_p0.sdf

Formula	C₁₈H₃₁N₃O₆
MW	385.46
InChIKey	UERNDUXVRTZBPS-HPRFPMAVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.81
logP	1.7822
PSA	127.25
MR	107.282
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.72568
PM7_Total_Energy_ev	-4961.62467
PM7_Electronic_Energy_ev	-42248.17947
PM7_Dipole_Debye	6.76542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	410.57
PM7_COSMO_Volue_cubic_ang	488.23
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	9.315
PM7_Global_Hardness_ev	4.6575
PM7_Global_Softness_ev	0.2147074610842727
PM7_Chemical_Potential_ev	-4.6635
PM7_Electronigativity_ev	4.6635
PM7_Back_Donation_Energy_ev	-1.164375
PM7_Electrophilicity_ev	2.3347538647342994
OPENEYE_Name	(4~{S})-3-[(2~{R})-2-[[(1~{S})-1-carboxynonyl]amino]propanoyl]-1-methyl-2-oxo-imidazolidine-4-carboxylic acid
SMILES	C1(=O)N(C(CN1C)C(=O)O)C(=O)C(C)NC(C(=O)O)CCCCCCCC
Canonical_SMILES	CCCCCCCC[C@@H](C(=O)O)N[C@@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)C
InChI	1/C18H31N3O6/c1-4-5-6-7-8-9-10-13(16(23)24)19-12(2)15(22)21-14(17(25)26)11-20(3)18(21)27/h12-14,19H,4-11H2,1-3H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C18H31N3O6/c1-4-5-6-7-8-9-10-13(16(23)24)19-12(2)15(22)21-14(17(25)26)11-20(3)18(21)27/h12-14,19H,4-11H2,1-3H3,(H,23,24)(H,25,26)/t12-,13+,14+/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,12,13,14,15,16,5,17,18,6,3,4,2,1,21,20,19,24,25,27,23,26,22/E:(23,24)(25,26)/F:7,8,9,10,11,12,13,14,15,16,5,17,18,6,3,4,2,1,21,20,19,24,27,25,26,23,22/rA:58cCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s7;s10;s11;s12;s13;s14;s15;s3s8;s4s16;s1s3s6;s1s5s9;s17s18;d1;d2;d3;d4;s2;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s26;s27;/rC:1.3131,.9519,0;-1.9057,.2411,0;.4992,2.5426,0;-.1354,2.9077,0;;-.3065,.9519,0;-6.1399,5.8985,0;2.2297,3.5452,0;1.5883,-.8097,0;-5.1399,5.9,0;-4.1399,5.9015,0;-3.1399,5.9031,0;-2.1399,5.9046,0;-1.1399,5.9061,0;-.1399,5.9077,0;-.1384,4.9077,0;1.3644,3.0439,0;-.1369,3.9077,0;.5007,1.5426,0;1.0014,0,0;.8631,3.9092,0;2.2646,1.2597,0;-2.7143,.8294,0;-.3676,3.0413,0;.7314,2.409,0;-2.0108,-.7533,0;-1.0006,2.4063,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3846,0;-6.1392,5.3985,0;-6.1407,6.3985,0;-6.6399,5.8977,0;1.979,3.9779,0;2.4804,3.1126,0;2.6623,3.7959,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.8817,-1.2145,0;-5.1407,6.4,0;-5.1392,5.4,0;-4.1407,6.4015,0;-4.1392,5.4015,0;-3.1407,6.4031,0;-3.1392,5.4031,0;-2.1407,6.4046,0;-2.1392,5.4046,0;-1.1407,6.4061,0;-1.1392,5.4061,0;-.1407,6.4077,0;.3601,5.9084,0;-.6384,4.9069,0;.3616,4.9084,0;1.6151,2.6113,0;-.6369,3.9069,0;1.1124,4.3426,0;-2.4677,-.9564,0;-1.434,2.6557,0;
Duplicates	CHEMBL100966_p0;CHEMBL101360_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100966_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100966_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100966_p0.sdf