CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190966_s0 (104836)

Formula C₂₇H₃₆N₂O₆

MW 484.59

InChIKey ZOMBGPVQRXZSGW-VSFTVOINNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.7

logP 5.3603

PSA 124.96

MR 136.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.16308

PM7_Total_Energy_ev -5947.95431

PM7_Electronic_Energy_ev -60265.91892

PM7_Dipole_Debye 3.39896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.341

PM7_LUMO_Energy_ev -0.809

PM7_COSMO_Area_square_ang 450.59

PM7_COSMO_Volue_cubic_ang 632.69

PM7_Electron_Affinity_ev 0.809

PM7_Ionization_Energy_ev 8.341

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.575

PM7_Electronigativity_ev 4.575

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 2.7788933882103026

OPENEYE_Name 4-[2-[[(1~{S})-1-[2-(4-carboxybutylamino)phenyl]-3-methyl-butyl]amino]-2-oxo-ethyl]-2-ethoxy-benzoic acid

SMILES c1ccc(c(c1)C(CC(C)C)NC(=O)Cc2ccc(c(c2)OCC)C(=O)O)NCCCCC(=O)O

Canonical_SMILES CCOc1cc(ccc1C(=O)O)CC(=O)N[C@H](c1ccccc1NCCCCC(=O)O)CC(C)C

InChI 1/C27H36N2O6/c1-4-35-24-16-19(12-13-21(24)27(33)34)17-25(30)29-23(15-18(2)3)20-9-5-6-10-22(20)28-14-8-7-11-26(31)32/h5-6,9-10,12-13,16,18,23,28H,4,7-8,11,14-15,17H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/f/h29,31,33H

InChI_3D 1S/C27H36N2O6/c1-4-35-24-16-19(12-13-21(24)27(33)34)17-25(30)29-23(15-18(2)3)20-9-5-6-10-22(20)28-14-8-7-11-26(31)32/h5-6,9-10,12-13,16,18,23,28H,4,7-8,11,14-15,17H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1

AuxInfo 1/1/N:16,17,18,25,1,2,21,22,4,6,20,5,3,24,23,7,19,27,9,10,8,11,26,12,14,15,13,28,29,31,32,34,30,33,35/E:(2,3)(31,32)(33,34)/F:16,17,18,25,1,2,21,22,4,6,20,5,3,24,23,7,19,27,9,10,8,11,26,12,14,15,13,28,29,31,34,32,33,30,35/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;s5d7;d4;d6s10;s7d8;s8;;;;;;s9s14;s15;s20;s21;;s22;s16;s10s23;s17s18s23;s11s24;s14s26;d13;d14;d15;s13;s15;s12s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;/rC:;-.8675,.4975,0;4.226,-2.3366,0;.8675,.4975,0;3.7248,-1.4713,0;-.8675,1.5027,0;2.2209,-2.3367,0;3.7221,-3.2064,0;2.7248,-1.4669,0;.8675,1.5027,0;0,2.0104,0;2.717,-3.2108,0;4.2234,-4.0717,0;1.7299,.2681,0;-4.3301,5.5104,0;.2157,-4.0731,0;3.9674,2.1275,0;4.3375,3.4925,0;2.2273,-.5994,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;2.6025,2.4976,0;-.866,3.5104,0;1.2157,-4.0746,0;1.735,2.0001,0;3.47,2.995,0;0,3.0104,0;2.2324,1.1326,0;3.7246,-4.9385,0;.7299,.2711,0;-4.3301,6.5104,0;5.2234,-4.0703,0;-5.1962,5.0104,0;2.2157,-4.0761,0;0,-.5,0;-1.3001,.2469,0;4.726,-2.3367,0;1.3001,.2469,0;3.9754,-1.0387,0;-1.3012,1.7514,0;1.7209,-2.3344,0;.2164,-3.5731,0;.2149,-4.5731,0;-.2843,-4.0724,0;4.4012,2.3763,0;3.5337,1.8788,0;4.2162,1.6938,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;2.6611,-.3507,0;1.7936,-.8481,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;2.8512,2.0638,0;2.3538,2.9313,0;-.616,3.9434,0;-1.116,3.0774,0;1.2149,-4.5746,0;1.2164,-3.5746,0;1.4863,2.4339,0;3.2213,3.4288,0;.433,3.2604,0;2.7324,1.1312,0;5.474,-4.5029,0;-5.6292,5.2604,0;

Duplicates ChEBI190966_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190966_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190966_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190966_s0.sdf

Formula	C₂₇H₃₆N₂O₆
MW	484.59
InChIKey	ZOMBGPVQRXZSGW-VSFTVOINNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.7
logP	5.3603
PSA	124.96
MR	136.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.16308
PM7_Total_Energy_ev	-5947.95431
PM7_Electronic_Energy_ev	-60265.91892
PM7_Dipole_Debye	3.39896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.341
PM7_LUMO_Energy_ev	-0.809
PM7_COSMO_Area_square_ang	450.59
PM7_COSMO_Volue_cubic_ang	632.69
PM7_Electron_Affinity_ev	0.809
PM7_Ionization_Energy_ev	8.341
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.575
PM7_Electronigativity_ev	4.575
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	2.7788933882103026
OPENEYE_Name	4-[2-[[(1~{S})-1-[2-(4-carboxybutylamino)phenyl]-3-methyl-butyl]amino]-2-oxo-ethyl]-2-ethoxy-benzoic acid
SMILES	c1ccc(c(c1)C(CC(C)C)NC(=O)Cc2ccc(c(c2)OCC)C(=O)O)NCCCCC(=O)O
Canonical_SMILES	CCOc1cc(ccc1C(=O)O)CC(=O)N[C@H](c1ccccc1NCCCCC(=O)O)CC(C)C
InChI	1/C27H36N2O6/c1-4-35-24-16-19(12-13-21(24)27(33)34)17-25(30)29-23(15-18(2)3)20-9-5-6-10-22(20)28-14-8-7-11-26(31)32/h5-6,9-10,12-13,16,18,23,28H,4,7-8,11,14-15,17H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/f/h29,31,33H
InChI_3D	1S/C27H36N2O6/c1-4-35-24-16-19(12-13-21(24)27(33)34)17-25(30)29-23(15-18(2)3)20-9-5-6-10-22(20)28-14-8-7-11-26(31)32/h5-6,9-10,12-13,16,18,23,28H,4,7-8,11,14-15,17H2,1-3H3,(H,29,30)(H,31,32)(H,33,34)/t23-/m0/s1
AuxInfo	1/1/N:16,17,18,25,1,2,21,22,4,6,20,5,3,24,23,7,19,27,9,10,8,11,26,12,14,15,13,28,29,31,32,34,30,33,35/E:(2,3)(31,32)(33,34)/F:16,17,18,25,1,2,21,22,4,6,20,5,3,24,23,7,19,27,9,10,8,11,26,12,14,15,13,28,29,31,34,32,33,30,35/E:(2,3)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;;s3;s5d7;d4;d6s10;s7d8;s8;;;;;;s9s14;s15;s20;s21;;s22;s16;s10s23;s17s18s23;s11s24;s14s26;d13;d14;d15;s13;s15;s12s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;/rC:;-.8675,.4975,0;4.226,-2.3366,0;.8675,.4975,0;3.7248,-1.4713,0;-.8675,1.5027,0;2.2209,-2.3367,0;3.7221,-3.2064,0;2.7248,-1.4669,0;.8675,1.5027,0;0,2.0104,0;2.717,-3.2108,0;4.2234,-4.0717,0;1.7299,.2681,0;-4.3301,5.5104,0;.2157,-4.0731,0;3.9674,2.1275,0;4.3375,3.4925,0;2.2273,-.5994,0;-3.4641,5.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;2.6025,2.4976,0;-.866,3.5104,0;1.2157,-4.0746,0;1.735,2.0001,0;3.47,2.995,0;0,3.0104,0;2.2324,1.1326,0;3.7246,-4.9385,0;.7299,.2711,0;-4.3301,6.5104,0;5.2234,-4.0703,0;-5.1962,5.0104,0;2.2157,-4.0761,0;0,-.5,0;-1.3001,.2469,0;4.726,-2.3367,0;1.3001,.2469,0;3.9754,-1.0387,0;-1.3012,1.7514,0;1.7209,-2.3344,0;.2164,-3.5731,0;.2149,-4.5731,0;-.2843,-4.0724,0;4.4012,2.3763,0;3.5337,1.8788,0;4.2162,1.6938,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;2.6611,-.3507,0;1.7936,-.8481,0;-3.2141,5.4434,0;-3.7141,4.5774,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.4821,4.4434,0;-1.9821,3.5774,0;2.8512,2.0638,0;2.3538,2.9313,0;-.616,3.9434,0;-1.116,3.0774,0;1.2149,-4.5746,0;1.2164,-3.5746,0;1.4863,2.4339,0;3.2213,3.4288,0;.433,3.2604,0;2.7324,1.1312,0;5.474,-4.5029,0;-5.6292,5.2604,0;
Duplicates	ChEBI190966_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190966_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190966_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190966_s0.sdf