CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102734_t0 (2856)

Formula C₂₂H₃₀O₃

MW 342.48

InChIKey KUUFMNYPHOKBFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 6.1887

PSA 54.37

MR 103.499

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.40086

PM7_Total_Energy_ev -3993.77792

PM7_Electronic_Energy_ev -29946.19756

PM7_Dipole_Debye 2.53897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.914

PM7_LUMO_Energy_ev -1.895

PM7_COSMO_Area_square_ang 420.18

PM7_COSMO_Volue_cubic_ang 455.85

PM7_Electron_Affinity_ev 1.895

PM7_Ionization_Energy_ev 9.914

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -5.9045

PM7_Electronigativity_ev 5.9045

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 4.347564565407158

OPENEYE_Name 2-dodecyl-3-hydroxy-naphthalene-1,4-dione

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)cccc2

InChI 1/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,25H,2-11,16H2,1H3

InChI_3D 1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,25H,2-11,16H2,1H3

AuxInfo 1/0/N:11,13,15,17,19,21,22,20,18,16,14,1,2,3,4,12,5,6,9,7,8,10,23,24,25/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d7;d8;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;13.8664,-5.999,0;4.3408,-.4979,0;13.0004,-5.4989,0;5.2067,-.998,0;12.1345,-4.9988,0;6.0727,-1.4981,0;11.2685,-4.4987,0;6.9387,-1.9982,0;10.4025,-3.9986,0;7.8046,-2.4983,0;9.5366,-3.4985,0;8.6706,-2.9984,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;13.6164,-6.432,0;14.1165,-5.566,0;14.2994,-6.2491,0;4.5908,-.0649,0;4.0907,-.9309,0;13.2505,-5.0659,0;12.7504,-5.9319,0;5.4568,-.565,0;4.9567,-1.431,0;12.3845,-4.5658,0;11.8844,-5.4318,0;6.3228,-1.0651,0;5.8226,-1.9311,0;11.0184,-4.9317,0;11.5186,-4.0657,0;7.1887,-1.5652,0;6.6886,-2.4312,0;10.1525,-4.4316,0;10.6526,-3.5656,0;8.0547,-2.0653,0;7.5546,-2.9313,0;9.2865,-3.9315,0;9.7866,-3.0655,0;8.9207,-2.5654,0;8.4205,-3.4314,0;4.3393,2.0081,0;

Duplicates CHEMBL102734_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102734_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102734_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102734_t0.sdf

Formula	C₂₂H₃₀O₃
MW	342.48
InChIKey	KUUFMNYPHOKBFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	6.1887
PSA	54.37
MR	103.499
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.40086
PM7_Total_Energy_ev	-3993.77792
PM7_Electronic_Energy_ev	-29946.19756
PM7_Dipole_Debye	2.53897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.914
PM7_LUMO_Energy_ev	-1.895
PM7_COSMO_Area_square_ang	420.18
PM7_COSMO_Volue_cubic_ang	455.85
PM7_Electron_Affinity_ev	1.895
PM7_Ionization_Energy_ev	9.914
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-5.9045
PM7_Electronigativity_ev	5.9045
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	4.347564565407158
OPENEYE_Name	2-dodecyl-3-hydroxy-naphthalene-1,4-dione
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)cccc2
InChI	1/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,25H,2-11,16H2,1H3
InChI_3D	1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-16-19-20(23)17-14-12-13-15-18(17)21(24)22(19)25/h12-15,25H,2-11,16H2,1H3
AuxInfo	1/0/N:11,13,15,17,19,21,22,20,18,16,14,1,2,3,4,12,5,6,9,7,8,10,23,24,25/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;d7;d8;s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;13.8664,-5.999,0;4.3408,-.4979,0;13.0004,-5.4989,0;5.2067,-.998,0;12.1345,-4.9988,0;6.0727,-1.4981,0;11.2685,-4.4987,0;6.9387,-1.9982,0;10.4025,-3.9986,0;7.8046,-2.4983,0;9.5366,-3.4985,0;8.6706,-2.9984,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;13.6164,-6.432,0;14.1165,-5.566,0;14.2994,-6.2491,0;4.5908,-.0649,0;4.0907,-.9309,0;13.2505,-5.0659,0;12.7504,-5.9319,0;5.4568,-.565,0;4.9567,-1.431,0;12.3845,-4.5658,0;11.8844,-5.4318,0;6.3228,-1.0651,0;5.8226,-1.9311,0;11.0184,-4.9317,0;11.5186,-4.0657,0;7.1887,-1.5652,0;6.6886,-2.4312,0;10.1525,-4.4316,0;10.6526,-3.5656,0;8.0547,-2.0653,0;7.5546,-2.9313,0;9.2865,-3.9315,0;9.7866,-3.0655,0;8.9207,-2.5654,0;8.4205,-3.4314,0;4.3393,2.0081,0;
Duplicates	CHEMBL102734_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102734_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102734_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102734_t0.sdf