CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106006 (6292)

Formula C₂₈H₃₀N₂O₁₂

MW 586.55

InChIKey ARVOSJLRSLUWOC-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 14

HB_Donor 1

HB_Acceptor 8

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.53

logP 2.0769

PSA 183.12

MR 143.947

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -461.10856

PM7_Total_Energy_ev -7760.66523

PM7_Electronic_Energy_ev -83479.42188

PM7_Dipole_Debye 2.27049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 460.33

PM7_COSMO_Volue_cubic_ang 696.88

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 8.431

PM7_Global_Hardness_ev 4.2155

PM7_Global_Softness_ev 0.23721978412999645

PM7_Chemical_Potential_ev -4.8315

PM7_Electronigativity_ev 4.8315

PM7_Back_Donation_Energy_ev -1.053875

PM7_Electrophilicity_ev 2.7687572352034158

OPENEYE_Name 2-[(2,3-diacetoxybenzoyl)-[3-[(2,3-diacetoxybenzoyl)-methyl-amino]propyl]amino]acetic acid

SMILES c1cc(c(c(c1)OC(=O)C)OC(=O)C)C(=O)N(C)CCCN(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)CC(=O)O

Canonical_SMILES CC(=O)Oc1c(cccc1C(=O)N(CCCN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CC(=O)O)C)OC(=O)C

InChI 1/C28H30N2O12/c1-16(31)39-22-11-6-9-20(25(22)41-18(3)33)27(37)29(5)13-8-14-30(15-24(35)36)28(38)21-10-7-12-23(40-17(2)32)26(21)42-19(4)34/h6-7,9-12H,8,13-15H2,1-5H3,(H,35,36)/f/h35H

InChI_3D 1S/C28H30N2O12/c1-16(31)39-22-11-6-9-20(25(22)41-18(3)33)27(37)29(5)13-8-14-30(15-24(35)36)28(38)21-10-7-12-23(40-17(2)32)26(21)42-19(4)34/h6-7,9-12H,8,13-15H2,1-5H3,(H,35,36)

AuxInfo 1/1/N:20,21,22,23,24,1,2,26,3,4,5,6,27,28,25,15,16,17,18,7,8,9,10,19,11,12,13,14,29,30,33,34,35,36,37,38,31,32,39,40,41,42/E:(35,36)/F:20,21,22,23,24,1,2,26,3,4,5,6,27,28,25,15,16,17,18,7,8,9,10,19,11,12,13,14,29,30,33,34,35,36,38,37,31,32,39,40,41,42/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;;;;;s15;s16;s17;s18;;s19;;s26;s26;s13s24s27;s14s25s28;d13;d14;d15;d16;d17;d18;d19;s19;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s38;/rC:;-6.0524,-.2627,0;-.8675,.4975,0;-6.0554,.7374,0;.8675,.4975,0;-6.9141,-.7703,0;-.8675,1.5027,0;-6.9289,1.2348,0;.8675,1.5027,0;-7.7875,-.2728,0;0,2.0104,0;-7.7994,.7322,0;-1.735,2.0001,0;-6.9341,2.9848,0;2.5995,1.4976,0;-9.5195,-.2882,0;.866,3.5104,0;-8.6743,2.2271,0;-6.0754,5.4874,0;3.467,1.995,0;-10.3811,-.7958,0;.866,4.5104,0;-9.5432,2.722,0;-2.5966,.4976,0;-6.0725,4.4874,0;-4.3345,2.4925,0;-3.467,1.995,0;-5.202,2.9899,0;-2.5995,1.4976,0;-6.0695,3.4874,0;-1.7379,3.0001,0;-7.8016,3.4823,0;2.5966,.4976,0;-9.5284,.7118,0;1.7321,3.0104,0;-7.8112,2.7322,0;-5.2109,5.9899,0;-6.9429,5.9848,0;1.735,2.0001,0;-8.6491,-.7805,0;0,3.0104,0;-8.6684,1.2271,0;0,-.5,0;-5.618,-.5101,0;-1.3001,.2469,0;-5.6235,.9893,0;1.3001,.2469,0;-6.9104,-1.2703,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-10.6349,-.365,0;-10.1273,-1.2266,0;-10.8119,-1.0496,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-9.2958,3.1565,0;-9.7907,2.2875,0;-9.9777,2.9694,0;-2.0966,.4991,0;-2.5951,-.0024,0;-3.0966,.4961,0;-5.5725,4.4888,0;-6.5725,4.4859,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-6.9444,6.4848,0;

Duplicates CHEMBL106006

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106006.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106006.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106006.sdf

Formula	C₂₈H₃₀N₂O₁₂
MW	586.55
InChIKey	ARVOSJLRSLUWOC-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	14
HB_Donor	1
HB_Acceptor	8
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.53
logP	2.0769
PSA	183.12
MR	143.947
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-461.10856
PM7_Total_Energy_ev	-7760.66523
PM7_Electronic_Energy_ev	-83479.42188
PM7_Dipole_Debye	2.27049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	460.33
PM7_COSMO_Volue_cubic_ang	696.88
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	8.431
PM7_Global_Hardness_ev	4.2155
PM7_Global_Softness_ev	0.23721978412999645
PM7_Chemical_Potential_ev	-4.8315
PM7_Electronigativity_ev	4.8315
PM7_Back_Donation_Energy_ev	-1.053875
PM7_Electrophilicity_ev	2.7687572352034158
OPENEYE_Name	2-[(2,3-diacetoxybenzoyl)-[3-[(2,3-diacetoxybenzoyl)-methyl-amino]propyl]amino]acetic acid
SMILES	c1cc(c(c(c1)OC(=O)C)OC(=O)C)C(=O)N(C)CCCN(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)CC(=O)O
Canonical_SMILES	CC(=O)Oc1c(cccc1C(=O)N(CCCN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CC(=O)O)C)OC(=O)C
InChI	1/C28H30N2O12/c1-16(31)39-22-11-6-9-20(25(22)41-18(3)33)27(37)29(5)13-8-14-30(15-24(35)36)28(38)21-10-7-12-23(40-17(2)32)26(21)42-19(4)34/h6-7,9-12H,8,13-15H2,1-5H3,(H,35,36)/f/h35H
InChI_3D	1S/C28H30N2O12/c1-16(31)39-22-11-6-9-20(25(22)41-18(3)33)27(37)29(5)13-8-14-30(15-24(35)36)28(38)21-10-7-12-23(40-17(2)32)26(21)42-19(4)34/h6-7,9-12H,8,13-15H2,1-5H3,(H,35,36)
AuxInfo	1/1/N:20,21,22,23,24,1,2,26,3,4,5,6,27,28,25,15,16,17,18,7,8,9,10,19,11,12,13,14,29,30,33,34,35,36,37,38,31,32,39,40,41,42/E:(35,36)/F:20,21,22,23,24,1,2,26,3,4,5,6,27,28,25,15,16,17,18,7,8,9,10,19,11,12,13,14,29,30,33,34,35,36,38,37,31,32,39,40,41,42/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;;;;;s15;s16;s17;s18;;s19;;s26;s26;s13s24s27;s14s25s28;d13;d14;d15;d16;d17;d18;d19;s19;s9s15;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s38;/rC:;-6.0524,-.2627,0;-.8675,.4975,0;-6.0554,.7374,0;.8675,.4975,0;-6.9141,-.7703,0;-.8675,1.5027,0;-6.9289,1.2348,0;.8675,1.5027,0;-7.7875,-.2728,0;0,2.0104,0;-7.7994,.7322,0;-1.735,2.0001,0;-6.9341,2.9848,0;2.5995,1.4976,0;-9.5195,-.2882,0;.866,3.5104,0;-8.6743,2.2271,0;-6.0754,5.4874,0;3.467,1.995,0;-10.3811,-.7958,0;.866,4.5104,0;-9.5432,2.722,0;-2.5966,.4976,0;-6.0725,4.4874,0;-4.3345,2.4925,0;-3.467,1.995,0;-5.202,2.9899,0;-2.5995,1.4976,0;-6.0695,3.4874,0;-1.7379,3.0001,0;-7.8016,3.4823,0;2.5966,.4976,0;-9.5284,.7118,0;1.7321,3.0104,0;-7.8112,2.7322,0;-5.2109,5.9899,0;-6.9429,5.9848,0;1.735,2.0001,0;-8.6491,-.7805,0;0,3.0104,0;-8.6684,1.2271,0;0,-.5,0;-5.618,-.5101,0;-1.3001,.2469,0;-5.6235,.9893,0;1.3001,.2469,0;-6.9104,-1.2703,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-10.6349,-.365,0;-10.1273,-1.2266,0;-10.8119,-1.0496,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-9.2958,3.1565,0;-9.7907,2.2875,0;-9.9777,2.9694,0;-2.0966,.4991,0;-2.5951,-.0024,0;-3.0966,.4961,0;-5.5725,4.4888,0;-6.5725,4.4859,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-5.4508,2.5562,0;-4.9533,3.4237,0;-6.9444,6.4848,0;
Duplicates	CHEMBL106006
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106006.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106006.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106006.sdf