CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5107 (2156)

Formula C₃₆H₃₀Cl₂N₂O₁₃

MW 769.54

InChIKey OZLGRUXZXMRXGP-VXANVLNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 53

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 15

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -7.76

logP 5.2946

PSA 224.58

MR 193.592

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.70895

PM7_Total_Energy_ev -9570.26718

PM7_Electronic_Energy_ev -107615.08392

PM7_Dipole_Debye 9.83641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -1.778

PM7_COSMO_Area_square_ang 622.32

PM7_COSMO_Volue_cubic_ang 835.74

PM7_Electron_Affinity_ev 1.778

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -5.208

PM7_Electronigativity_ev 5.208

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 3.9538285714285712

OPENEYE_Name 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxo-xanthen-9-yl)phenoxy]ethoxy]-~{N}-(carboxymethyl)-4-methyl-anilino]acetic acid

SMILES c1cc(c(cc1c2c3cc(c(cc3oc-4cc(=O)c(cc24)Cl)O)Cl)OCCOc5cc(ccc5N(CC(=O)O)CC(=O)O)C)N(CC(=O)O)CC(=O)O

Canonical_SMILES OC(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)O)CC(=O)O)c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)O)CC(=O)O

InChI 1/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/f/h43,45,47,49H

InChI_3D 1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)

AuxInfo 1/1/N:30,2,1,4,3,36,35,7,5,6,19,8,20,33,34,31,32,11,9,10,22,18,24,13,12,17,25,14,23,16,15,28,29,26,27,21,52,53,38,37,45,39,42,48,43,49,40,46,41,47,51,50,44/E:(14,15)(16,17)(32,33)(34,35)(43,44,45,46)(47,48,49,50)/gE:(1,2)(3,4)/F:30,2,1,4,3,36,35,7,5,6,19,8,20,33,34,31,32,11,9,10,22,18,24,13,12,17,25,14,23,16,15,28,29,26,27,21,52,53,38,37,45,39,48,42,49,43,46,40,47,41,51,50,44/E:(14,15)(16,17)(32,33)(34,35)(43,45)(44,46)(47,49)(48,50)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;d6;s2d7;s3;s4;d8s10;s5d12;s7d13;s8;s6d17;;;s9s10;s19d21;d20s22;d19;s20s24;;;;;s11;s26;s27;s28;s29;;s35;s12s31s32;s13s33s34;d25;d26;d27;d28;d29;s14s23;s17;s26;s27;s28;s29;s15s35;s16s36;s18;s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s45;s46;s47;s48;s49;/rC:3.4605,2.7603,0;-5.0035,4.6353,0;3.4622,3.7603,0;-5.0052,3.6353,0;1.7254,2.7582,0;.8679,.5079,0;-3.2684,4.6374,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;-4.1396,5.1389,0;2.591,4.2618,0;-4.1341,3.1338,0;1.7371,-1.0057,0;1.7182,3.7634,0;-3.2613,3.6323,0;0,-1.0057,0;;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;4.3266,6.2588,0;.8625,6.2648,0;-5.8696,1.1368,0;-2.4055,1.1308,0;-4.1422,6.1389,0;3.4597,5.7603,0;1.7276,5.7633,0;-5.0027,1.6353,0;-3.2707,1.6323,0;-.6638,4.1354,0;-1.5292,3.6344,0;2.5928,5.2618,0;-4.1358,2.1338,0;6.0813,-1.5062,0;4.3283,7.2588,0;-.0044,5.7663,0;-5.8713,.1368,0;-1.5386,1.6293,0;2.6038,-1.5046,0;-.8653,-1.507,0;5.1917,5.7573,0;.8642,7.2648,0;-6.7348,1.6383,0;-2.4072,.1308,0;.2016,4.6365,0;-2.3946,3.1333,0;-.8675,.4975,0;6.0818,.5022,0;3.8938,2.5108,0;-5.4369,4.8848,0;3.8953,4.0102,0;-5.4383,3.3854,0;1.2934,2.5064,0;.8679,1.0079,0;-2.8365,4.8892,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;-3.6422,6.1403,0;-4.6422,6.1376,0;-4.1436,6.6389,0;3.2104,6.1938,0;3.7089,5.3269,0;1.4769,5.3308,0;1.9784,6.1959,0;-4.7535,1.2018,0;-5.252,2.0687,0;-3.0199,2.0649,0;-3.5214,1.1997,0;-.9143,4.5681,0;-.4133,3.7027,0;-1.2787,3.2017,0;-1.7797,4.0671,0;-.8645,-2.007,0;5.6252,6.0066,0;.4316,7.5156,0;-7.1682,1.389,0;-2.8407,-.1185,0;

Duplicates ChEBI5107

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5107.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5107.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5107.sdf

Formula	C₃₆H₃₀Cl₂N₂O₁₃
MW	769.54
InChIKey	OZLGRUXZXMRXGP-VXANVLNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	53
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	15
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-7.76
logP	5.2946
PSA	224.58
MR	193.592
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.70895
PM7_Total_Energy_ev	-9570.26718
PM7_Electronic_Energy_ev	-107615.08392
PM7_Dipole_Debye	9.83641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-1.778
PM7_COSMO_Area_square_ang	622.32
PM7_COSMO_Volue_cubic_ang	835.74
PM7_Electron_Affinity_ev	1.778
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-5.208
PM7_Electronigativity_ev	5.208
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	3.9538285714285712
OPENEYE_Name	2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxo-xanthen-9-yl)phenoxy]ethoxy]-~{N}-(carboxymethyl)-4-methyl-anilino]acetic acid
SMILES	c1cc(c(cc1c2c3cc(c(cc3oc-4cc(=O)c(cc24)Cl)O)Cl)OCCOc5cc(ccc5N(CC(=O)O)CC(=O)O)C)N(CC(=O)O)CC(=O)O
Canonical_SMILES	OC(=O)CN(c1ccc(cc1OCCOc1cc(C)ccc1N(CC(=O)O)CC(=O)O)c1c2cc(Cl)c(=O)cc2oc2c1cc(Cl)c(c2)O)CC(=O)O
InChI	1/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/f/h43,45,47,49H
InChI_3D	1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
AuxInfo	1/1/N:30,2,1,4,3,36,35,7,5,6,19,8,20,33,34,31,32,11,9,10,22,18,24,13,12,17,25,14,23,16,15,28,29,26,27,21,52,53,38,37,45,39,42,48,43,49,40,46,41,47,51,50,44/E:(14,15)(16,17)(32,33)(34,35)(43,44,45,46)(47,48,49,50)/gE:(1,2)(3,4)/F:30,2,1,4,3,36,35,7,5,6,19,8,20,33,34,31,32,11,9,10,22,18,24,13,12,17,25,14,23,16,15,28,29,26,27,21,52,53,38,37,45,39,48,42,49,43,46,40,47,41,51,50,44/E:(14,15)(16,17)(32,33)(34,35)(43,45)(44,46)(47,49)(48,50)/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1d5;d6;s2d7;s3;s4;d8s10;s5d12;s7d13;s8;s6d17;;;s9s10;s19d21;d20s22;d19;s20s24;;;;;s11;s26;s27;s28;s29;;s35;s12s31s32;s13s33s34;d25;d26;d27;d28;d29;s14s23;s17;s26;s27;s28;s29;s15s35;s16s36;s18;s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s20;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s45;s46;s47;s48;s49;/rC:3.4605,2.7603,0;-5.0035,4.6353,0;3.4622,3.7603,0;-5.0052,3.6353,0;1.7254,2.7582,0;.8679,.5079,0;-3.2684,4.6374,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;-4.1396,5.1389,0;2.591,4.2618,0;-4.1341,3.1338,0;1.7371,-1.0057,0;1.7182,3.7634,0;-3.2613,3.6323,0;0,-1.0057,0;;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;4.3266,6.2588,0;.8625,6.2648,0;-5.8696,1.1368,0;-2.4055,1.1308,0;-4.1422,6.1389,0;3.4597,5.7603,0;1.7276,5.7633,0;-5.0027,1.6353,0;-3.2707,1.6323,0;-.6638,4.1354,0;-1.5292,3.6344,0;2.5928,5.2618,0;-4.1358,2.1338,0;6.0813,-1.5062,0;4.3283,7.2588,0;-.0044,5.7663,0;-5.8713,.1368,0;-1.5386,1.6293,0;2.6038,-1.5046,0;-.8653,-1.507,0;5.1917,5.7573,0;.8642,7.2648,0;-6.7348,1.6383,0;-2.4072,.1308,0;.2016,4.6365,0;-2.3946,3.1333,0;-.8675,.4975,0;6.0818,.5022,0;3.8938,2.5108,0;-5.4369,4.8848,0;3.8953,4.0102,0;-5.4383,3.3854,0;1.2934,2.5064,0;.8679,1.0079,0;-2.8365,4.8892,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;-3.6422,6.1403,0;-4.6422,6.1376,0;-4.1436,6.6389,0;3.2104,6.1938,0;3.7089,5.3269,0;1.4769,5.3308,0;1.9784,6.1959,0;-4.7535,1.2018,0;-5.252,2.0687,0;-3.0199,2.0649,0;-3.5214,1.1997,0;-.9143,4.5681,0;-.4133,3.7027,0;-1.2787,3.2017,0;-1.7797,4.0671,0;-.8645,-2.007,0;5.6252,6.0066,0;.4316,7.5156,0;-7.1682,1.389,0;-2.8407,-.1185,0;
Duplicates	ChEBI5107
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5107.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5107.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5107.sdf