CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102272 (2418)

Formula C₂₉H₃₂N₂O₁₂

MW 600.58

InChIKey CECAEZBCYHVIBJ-PAOSOZFRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 21

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 14

HB_Donor 2

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.3

logP 2.9058

PSA 191.91

MR 148.66

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.19526

PM7_Total_Energy_ev -7911.01876

PM7_Electronic_Energy_ev -83300.69966

PM7_Dipole_Debye 3.05507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.353

PM7_LUMO_Energy_ev -0.595

PM7_COSMO_Area_square_ang 510.67

PM7_COSMO_Volue_cubic_ang 717.38

PM7_Electron_Affinity_ev 0.595

PM7_Ionization_Energy_ev 9.353

PM7_Energy_Gap_ev 8.758

PM7_Global_Hardness_ev 4.379

PM7_Global_Softness_ev 0.2283626398721169

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.09475

PM7_Electrophilicity_ev 2.8249230417903632

OPENEYE_Name 2-[(2,3-diacetoxybenzoyl)-[5-[(2,3-diacetoxybenzoyl)amino]pentyl]amino]acetic acid

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

Canonical_SMILES CC(=O)Oc1cccc(c1OC(=O)C)C(=O)NCCCCCN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CC(=O)O

InChI 1/C29H32N2O12/c1-17(32)40-23-12-8-10-21(26(23)42-19(3)34)28(38)30-14-6-5-7-15-31(16-25(36)37)29(39)22-11-9-13-24(41-18(2)33)27(22)43-20(4)35/h8-13H,5-7,14-16H2,1-4H3,(H,30,38)(H,36,37)/f/h30,36H

InChI_3D 1S/C29H32N2O12/c1-17(32)40-23-12-8-10-21(26(23)42-19(3)34)28(38)30-14-6-5-7-15-31(16-25(36)37)29(39)22-11-9-13-24(41-18(2)33)27(22)43-20(4)35/h8-13H,5-7,14-16H2,1-4H3,(H,30,38)(H,36,37)

AuxInfo 1/1/N:20,21,22,23,25,26,27,1,2,3,4,5,6,28,29,24,15,16,17,18,7,8,9,10,19,11,12,13,14,30,31,34,35,36,37,38,39,32,33,40,41,42,43/E:(36,37)/F:20,21,22,23,25,26,27,1,2,3,4,5,6,28,29,24,15,16,17,18,7,8,9,10,19,11,12,13,14,30,31,34,35,36,37,39,38,32,33,40,41,42,43/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;;;;;s15;s16;s17;s18;s19;;s25;s25;s26;s27;s13s28;s14s24s29;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;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s39;/rC:;-8.2037,2.2676,0;-.8675,.4975,0;-7.7012,1.403,0;.8675,.4975,0;-9.2037,2.2705,0;-.8675,1.5027,0;-8.2038,.5325,0;.8675,1.5027,0;-9.7063,1.4,0;0,2.0104,0;-9.2089,.5266,0;-1.735,2.0001,0;-7.3243,-.9805,0;2.5995,1.4976,0;-11.2089,.5384,0;.866,3.5104,0;-9.2089,-1.2055,0;-5.3192,-2.7066,0;3.467,1.995,0;-12.2089,.5413,0;.866,4.5104,0;-9.7089,-2.0715,0;-5.8218,-1.8421,0;-4.832,1.625,0;-4.3345,2.4925,0;-5.3294,.7575,0;-3.467,1.995,0;-5.8269,-.11,0;-2.5995,1.4976,0;-6.3243,-.9775,0;-1.7379,3.0001,0;-7.8217,-1.848,0;2.5966,.4976,0;-10.7114,-.3291,0;1.7321,3.0104,0;-8.2089,-1.2055,0;-4.3192,-2.7037,0;-5.8166,-3.5741,0;1.735,2.0001,0;-10.7063,1.4029,0;0,3.0104,0;-9.7089,-.3395,0;0,-.5,0;-7.9537,2.7006,0;-1.3001,.2469,0;-7.2012,1.4037,0;1.3001,.2469,0;-9.4531,2.7039,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-12.2103,.0414,0;-12.2074,1.0413,0;-12.7089,.5428,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-9.2759,-2.3215,0;-10.1419,-1.8215,0;-9.9589,-2.5045,0;-5.3895,-1.5908,0;-6.254,-2.0933,0;-5.2657,1.8737,0;-4.3982,1.3763,0;-4.7683,2.7412,0;-4.0858,2.9262,0;-5.7632,1.0062,0;-4.8957,.5088,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-6.2606,.1387,0;-5.3931,-.3587,0;-2.5981,.9976,0;-5.5654,-4.0064,0;

Duplicates CHEMBL102272

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102272.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102272.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102272.sdf

Formula	C₂₉H₃₂N₂O₁₂
MW	600.58
InChIKey	CECAEZBCYHVIBJ-PAOSOZFRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	21
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	14
HB_Donor	2
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.3
logP	2.9058
PSA	191.91
MR	148.66
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.19526
PM7_Total_Energy_ev	-7911.01876
PM7_Electronic_Energy_ev	-83300.69966
PM7_Dipole_Debye	3.05507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.353
PM7_LUMO_Energy_ev	-0.595
PM7_COSMO_Area_square_ang	510.67
PM7_COSMO_Volue_cubic_ang	717.38
PM7_Electron_Affinity_ev	0.595
PM7_Ionization_Energy_ev	9.353
PM7_Energy_Gap_ev	8.758
PM7_Global_Hardness_ev	4.379
PM7_Global_Softness_ev	0.2283626398721169
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.09475
PM7_Electrophilicity_ev	2.8249230417903632
OPENEYE_Name	2-[(2,3-diacetoxybenzoyl)-[5-[(2,3-diacetoxybenzoyl)amino]pentyl]amino]acetic acid
SMILES	c1cc(c(c(c1)OC(=O)C)OC(=O)C)C(=O)NCCCCCN(C(=O)c2cccc(c2OC(=O)C)OC(=O)C)CC(=O)O
Canonical_SMILES	CC(=O)Oc1cccc(c1OC(=O)C)C(=O)NCCCCCN(C(=O)c1cccc(c1OC(=O)C)OC(=O)C)CC(=O)O
InChI	1/C29H32N2O12/c1-17(32)40-23-12-8-10-21(26(23)42-19(3)34)28(38)30-14-6-5-7-15-31(16-25(36)37)29(39)22-11-9-13-24(41-18(2)33)27(22)43-20(4)35/h8-13H,5-7,14-16H2,1-4H3,(H,30,38)(H,36,37)/f/h30,36H
InChI_3D	1S/C29H32N2O12/c1-17(32)40-23-12-8-10-21(26(23)42-19(3)34)28(38)30-14-6-5-7-15-31(16-25(36)37)29(39)22-11-9-13-24(41-18(2)33)27(22)43-20(4)35/h8-13H,5-7,14-16H2,1-4H3,(H,30,38)(H,36,37)
AuxInfo	1/1/N:20,21,22,23,25,26,27,1,2,3,4,5,6,28,29,24,15,16,17,18,7,8,9,10,19,11,12,13,14,30,31,34,35,36,37,38,39,32,33,40,41,42,43/E:(36,37)/F:20,21,22,23,25,26,27,1,2,3,4,5,6,28,29,24,15,16,17,18,7,8,9,10,19,11,12,13,14,30,31,34,35,36,37,39,38,32,33,40,41,42,43/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s7;s8;;;;;;s15;s16;s17;s18;s19;;s25;s25;s26;s27;s13s28;s14s24s29;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;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s39;/rC:;-8.2037,2.2676,0;-.8675,.4975,0;-7.7012,1.403,0;.8675,.4975,0;-9.2037,2.2705,0;-.8675,1.5027,0;-8.2038,.5325,0;.8675,1.5027,0;-9.7063,1.4,0;0,2.0104,0;-9.2089,.5266,0;-1.735,2.0001,0;-7.3243,-.9805,0;2.5995,1.4976,0;-11.2089,.5384,0;.866,3.5104,0;-9.2089,-1.2055,0;-5.3192,-2.7066,0;3.467,1.995,0;-12.2089,.5413,0;.866,4.5104,0;-9.7089,-2.0715,0;-5.8218,-1.8421,0;-4.832,1.625,0;-4.3345,2.4925,0;-5.3294,.7575,0;-3.467,1.995,0;-5.8269,-.11,0;-2.5995,1.4976,0;-6.3243,-.9775,0;-1.7379,3.0001,0;-7.8217,-1.848,0;2.5966,.4976,0;-10.7114,-.3291,0;1.7321,3.0104,0;-8.2089,-1.2055,0;-4.3192,-2.7037,0;-5.8166,-3.5741,0;1.735,2.0001,0;-10.7063,1.4029,0;0,3.0104,0;-9.7089,-.3395,0;0,-.5,0;-7.9537,2.7006,0;-1.3001,.2469,0;-7.2012,1.4037,0;1.3001,.2469,0;-9.4531,2.7039,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;-12.2103,.0414,0;-12.2074,1.0413,0;-12.7089,.5428,0;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-9.2759,-2.3215,0;-10.1419,-1.8215,0;-9.9589,-2.5045,0;-5.3895,-1.5908,0;-6.254,-2.0933,0;-5.2657,1.8737,0;-4.3982,1.3763,0;-4.7683,2.7412,0;-4.0858,2.9262,0;-5.7632,1.0062,0;-4.8957,.5088,0;-3.2183,2.4288,0;-3.7158,1.5613,0;-6.2606,.1387,0;-5.3931,-.3587,0;-2.5981,.9976,0;-5.5654,-4.0064,0;
Duplicates	CHEMBL102272
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102272.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102272.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102272.sdf