CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3354 (1197)

Formula C₂₀H₃₃NO₇

MW 399.48

InChIKey ACZWIDANLCXHBM-HBAFCJMWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 2.4512

PSA 122.16

MR 102.481

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -334.75247

PM7_Total_Energy_ev -5157.00381

PM7_Electronic_Energy_ev -44743.78989

PM7_Dipole_Debye 4.74137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev 0.697

PM7_COSMO_Area_square_ang 418.45

PM7_COSMO_Volue_cubic_ang 503.31

PM7_Electron_Affinity_ev -0.697

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 10.331

PM7_Global_Hardness_ev 5.1655

PM7_Global_Softness_ev 0.19359210144226116

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.291375

PM7_Electrophilicity_ev 1.9327743926047818

OPENEYE_Name 4-[[1-[(2~{S})-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid

SMILES C(=O)(C1(CCCC1)CC(C(=O)O)COCCOC)NC2CCC(CC2)C(=O)O

Canonical_SMILES COCCOC[C@@H](C(=O)O)CC1(CCCC1)C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O

InChI 1/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/f/h21-22,24H

InChI_3D 1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1

AuxInfo 1/1/N:15,4,5,6,7,8,9,10,11,17,18,16,19,12,20,13,2,3,1,14,21,23,25,24,26,22,27,28/E:(2,3)(4,5)(6,7)(8,9)(22,23)(24,25)/F:15,4,5,6,7,8,9,10,11,17,18,16,19,12,20,13,2,3,1,14,21,25,23,26,24,22,27,28/E:(2,3)(4,5)(6,7)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s4;s5;s2s6s7;s8s9;s1s10s11;;s14;;s17;;s3s16s19;s1s13;d1;d2;d3;s2;s3;s15s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s26;/rC:-2.112,3.1732,0;1.1236,-1.3417,0;-5.864,3.2175,0;-2.6889,6.0326,0;-3.69,6.0672,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4104,5.0707,0;-4.0314,5.1226,0;;0,2.0104,0;-3.2395,4.5115,0;-9.2926,-1.8069,0;-4.4501,3.2479,0;-7.909,-.3627,0;-7.2172,.3594,0;-5.8337,1.8036,0;-5.1419,2.5257,0;-1.1275,3.3488,0;-2.4521,2.2328,0;.7807,-2.281,0;-5.6259,4.1888,0;2.1086,-1.169,0;-6.8241,2.938,0;-8.6008,-1.0848,0;-6.5254,1.0815,0;-2.7243,6.5313,0;-2.1967,6.1203,0;-4.1753,6.1874,0;-3.6208,6.5624,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9471,5.2588,0;-2.1753,4.6294,0;-4.2943,4.6973,0;-4.4816,5.3402,0;-.321,-.3833,0;.3221,2.3928,0;-8.9315,-2.1528,0;-9.6536,-1.461,0;-9.6385,-2.168,0;-4.0891,2.902,0;-4.8112,3.5937,0;-7.548,-.7086,0;-8.2701,-.0168,0;-7.5783,.7053,0;-6.8562,.0135,0;-5.4726,1.4577,0;-6.1947,2.1495,0;-4.7808,2.1799,0;-.9574,3.8189,0;2.4296,-1.5523,0;-7.1852,3.2839,0;

Duplicates ChEBI3354

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3354.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3354.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3354.sdf

Formula	C₂₀H₃₃NO₇
MW	399.48
InChIKey	ACZWIDANLCXHBM-HBAFCJMWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	2.4512
PSA	122.16
MR	102.481
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-334.75247
PM7_Total_Energy_ev	-5157.00381
PM7_Electronic_Energy_ev	-44743.78989
PM7_Dipole_Debye	4.74137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	0.697
PM7_COSMO_Area_square_ang	418.45
PM7_COSMO_Volue_cubic_ang	503.31
PM7_Electron_Affinity_ev	-0.697
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	10.331
PM7_Global_Hardness_ev	5.1655
PM7_Global_Softness_ev	0.19359210144226116
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.291375
PM7_Electrophilicity_ev	1.9327743926047818
OPENEYE_Name	4-[[1-[(2~{S})-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]cyclohexanecarboxylic acid
SMILES	C(=O)(C1(CCCC1)CC(C(=O)O)COCCOC)NC2CCC(CC2)C(=O)O
Canonical_SMILES	COCCOC[C@@H](C(=O)O)CC1(CCCC1)C(=O)N[C@@H]1CC[C@@H](CC1)C(=O)O
InChI	1/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/f/h21-22,24H
InChI_3D	1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1
AuxInfo	1/1/N:15,4,5,6,7,8,9,10,11,17,18,16,19,12,20,13,2,3,1,14,21,23,25,24,26,22,27,28/E:(2,3)(4,5)(6,7)(8,9)(22,23)(24,25)/F:15,4,5,6,7,8,9,10,11,17,18,16,19,12,20,13,2,3,1,14,21,25,23,26,24,22,27,28/E:(2,3)(4,5)(6,7)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s6;s7;s4;s5;s2s6s7;s8s9;s1s10s11;;s14;;s17;;s3s16s19;s1s13;d1;d2;d3;s2;s3;s15s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s25;s26;/rC:-2.112,3.1732,0;1.1236,-1.3417,0;-5.864,3.2175,0;-2.6889,6.0326,0;-3.69,6.0672,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.4104,5.0707,0;-4.0314,5.1226,0;;0,2.0104,0;-3.2395,4.5115,0;-9.2926,-1.8069,0;-4.4501,3.2479,0;-7.909,-.3627,0;-7.2172,.3594,0;-5.8337,1.8036,0;-5.1419,2.5257,0;-1.1275,3.3488,0;-2.4521,2.2328,0;.7807,-2.281,0;-5.6259,4.1888,0;2.1086,-1.169,0;-6.8241,2.938,0;-8.6008,-1.0848,0;-6.5254,1.0815,0;-2.7243,6.5313,0;-2.1967,6.1203,0;-4.1753,6.1874,0;-3.6208,6.5624,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.9471,5.2588,0;-2.1753,4.6294,0;-4.2943,4.6973,0;-4.4816,5.3402,0;-.321,-.3833,0;.3221,2.3928,0;-8.9315,-2.1528,0;-9.6536,-1.461,0;-9.6385,-2.168,0;-4.0891,2.902,0;-4.8112,3.5937,0;-7.548,-.7086,0;-8.2701,-.0168,0;-7.5783,.7053,0;-6.8562,.0135,0;-5.4726,1.4577,0;-6.1947,2.1495,0;-4.7808,2.1799,0;-.9574,3.8189,0;2.4296,-1.5523,0;-7.1852,3.2839,0;
Duplicates	ChEBI3354
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3354.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3354.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3354.sdf