CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101838 (1975)

Formula C₂₇H₁₉NO₆

MW 453.45

InChIKey BZKKKCMJNZKKST-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 5.2288

PSA 108.05

MR 131.058

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.25582

PM7_Total_Energy_ev -5529.04702

PM7_Electronic_Energy_ev -47804.72768

PM7_Dipole_Debye 11.7309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.009

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 432.41

PM7_COSMO_Volue_cubic_ang 510.54

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 8.009

PM7_Energy_Gap_ev 6.344

PM7_Global_Hardness_ev 3.172

PM7_Global_Softness_ev 0.31525851197982346

PM7_Chemical_Potential_ev -4.837

PM7_Electronigativity_ev 4.837

PM7_Back_Donation_Energy_ev -0.793

PM7_Electrophilicity_ev 3.687983764186633

OPENEYE_Name 2-[10-(dimethylamino)-3-oxo-benzo[c]xanthen-7-yl]terephthalic acid

SMILES c1cc(cc2c1c(c3ccc4cc(=O)ccc4c3o2)c5cc(ccc5C(=O)O)C(=O)O)N(C)C

Canonical_SMILES O=c1ccc2c(c1)ccc1c2oc2cc(ccc2c1c1cc(ccc1C(=O)O)C(=O)O)N(C)C

InChI 1/C27H19NO6/c1-28(2)16-5-9-20-23(13-16)34-25-18-10-6-17(29)11-14(18)3-8-21(25)24(20)22-12-15(26(30)31)4-7-19(22)27(32)33/h3-13H,1-2H3,(H,30,31)(H,32,33)/f/h30,32H

InChI_3D 1S/C27H19NO6/c1-28(2)16-5-9-20-23(13-16)34-25-18-10-6-17(29)11-14(18)3-8-21(25)24(20)22-12-15(26(30)31)4-7-19(22)27(32)33/h3-13H,1-2H3,(H,30,31)(H,32,33)

AuxInfo 1/1/N:26,27,13,2,4,16,3,14,1,15,17,5,6,19,9,11,23,21,10,7,20,8,12,18,22,24,25,28,29,30,33,31,34,32/E:(1,2)(30,31)(32,33)/F:26,27,13,2,4,16,3,14,1,15,17,5,6,19,9,11,23,21,10,7,20,8,12,18,22,24,25,28,29,33,30,34,31,32/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5;s2d5;s3d8;s4d6;s6d7;;d13;;d15;;s7s8;s13d17;s14d18;s15s19;s20d21;s16s17;s9;s10;;;s11s26s27;d23;d24;d25;s12s22;s24;s25;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s26;s26;s26;s27;s27;s27;s33;s34;/rC:-5.2449,-2.9996,0;-3.5194,-6.7607,0;-4.3892,-6.2568,0;-6.1156,-2.5002,0;-2.6497,-5.2595,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-3.5195,-4.7556,0;-2.6541,-6.2595,0;-4.3936,-5.2517,0;-6.1156,-1.4914,0;-4.3742,-1.4914,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-1.7588,.0143,0;-.874,.5136,0;-.0106,-1.0132,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;-1.7617,-.9968,0;-2.6308,-1.4988,0;;-1.7888,-6.7608,0;-5.2589,-4.7504,0;-7.8476,-1.4965,0;-6.9861,.006,0;-6.9831,-.994,0;.8705,.4921,0;-1.7903,-7.7608,0;-5.2574,-3.7504,0;-3.5031,-.9878,0;-.922,-6.2621,0;-6.1257,-5.2491,0;-5.2444,-3.4996,0;-3.5195,-7.2607,0;-4.8219,-6.5075,0;-6.5483,-2.7508,0;-2.216,-5.0108,0;-5.2449,-.4818,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-2.1902,.267,0;-.8696,1.0136,0;.4201,-1.2671,0;-7.5964,-1.9288,0;-8.0989,-1.0643,0;-8.2799,-1.7478,0;-7.4861,.0045,0;-6.4861,.0075,0;-6.9875,.506,0;-.4894,-6.5127,0;-6.5583,-4.9985,0;

Duplicates CHEMBL101838

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101838.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101838.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101838.sdf

Formula	C₂₇H₁₉NO₆
MW	453.45
InChIKey	BZKKKCMJNZKKST-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	5.2288
PSA	108.05
MR	131.058
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.25582
PM7_Total_Energy_ev	-5529.04702
PM7_Electronic_Energy_ev	-47804.72768
PM7_Dipole_Debye	11.7309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.009
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	432.41
PM7_COSMO_Volue_cubic_ang	510.54
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	8.009
PM7_Energy_Gap_ev	6.344
PM7_Global_Hardness_ev	3.172
PM7_Global_Softness_ev	0.31525851197982346
PM7_Chemical_Potential_ev	-4.837
PM7_Electronigativity_ev	4.837
PM7_Back_Donation_Energy_ev	-0.793
PM7_Electrophilicity_ev	3.687983764186633
OPENEYE_Name	2-[10-(dimethylamino)-3-oxo-benzo[c]xanthen-7-yl]terephthalic acid
SMILES	c1cc(cc2c1c(c3ccc4cc(=O)ccc4c3o2)c5cc(ccc5C(=O)O)C(=O)O)N(C)C
Canonical_SMILES	O=c1ccc2c(c1)ccc1c2oc2cc(ccc2c1c1cc(ccc1C(=O)O)C(=O)O)N(C)C
InChI	1/C27H19NO6/c1-28(2)16-5-9-20-23(13-16)34-25-18-10-6-17(29)11-14(18)3-8-21(25)24(20)22-12-15(26(30)31)4-7-19(22)27(32)33/h3-13H,1-2H3,(H,30,31)(H,32,33)/f/h30,32H
InChI_3D	1S/C27H19NO6/c1-28(2)16-5-9-20-23(13-16)34-25-18-10-6-17(29)11-14(18)3-8-21(25)24(20)22-12-15(26(30)31)4-7-19(22)27(32)33/h3-13H,1-2H3,(H,30,31)(H,32,33)
AuxInfo	1/1/N:26,27,13,2,4,16,3,14,1,15,17,5,6,19,9,11,23,21,10,7,20,8,12,18,22,24,25,28,29,30,33,31,34,32/E:(1,2)(30,31)(32,33)/F:26,27,13,2,4,16,3,14,1,15,17,5,6,19,9,11,23,21,10,7,20,8,12,18,22,24,25,28,29,33,30,34,31,32/E:(1,2)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5;s2d5;s3d8;s4d6;s6d7;;d13;;d15;;s7s8;s13d17;s14d18;s15s19;s20d21;s16s17;s9;s10;;;s11s26s27;d23;d24;d25;s12s22;s24;s25;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s26;s26;s26;s27;s27;s27;s33;s34;/rC:-5.2449,-2.9996,0;-3.5194,-6.7607,0;-4.3892,-6.2568,0;-6.1156,-2.5002,0;-2.6497,-5.2595,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-3.5195,-4.7556,0;-2.6541,-6.2595,0;-4.3936,-5.2517,0;-6.1156,-1.4914,0;-4.3742,-1.4914,0;-.8964,-2.5132,0;-1.771,-3.0096,0;-1.7588,.0143,0;-.874,.5136,0;-.0106,-1.0132,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;-1.7617,-.9968,0;-2.6308,-1.4988,0;;-1.7888,-6.7608,0;-5.2589,-4.7504,0;-7.8476,-1.4965,0;-6.9861,.006,0;-6.9831,-.994,0;.8705,.4921,0;-1.7903,-7.7608,0;-5.2574,-3.7504,0;-3.5031,-.9878,0;-.922,-6.2621,0;-6.1257,-5.2491,0;-5.2444,-3.4996,0;-3.5195,-7.2607,0;-4.8219,-6.5075,0;-6.5483,-2.7508,0;-2.216,-5.0108,0;-5.2449,-.4818,0;-.4654,-2.7667,0;-1.774,-3.5096,0;-2.1902,.267,0;-.8696,1.0136,0;.4201,-1.2671,0;-7.5964,-1.9288,0;-8.0989,-1.0643,0;-8.2799,-1.7478,0;-7.4861,.0045,0;-6.4861,.0075,0;-6.9875,.506,0;-.4894,-6.5127,0;-6.5583,-4.9985,0;
Duplicates	CHEMBL101838
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101838.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101838.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101838.sdf