CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103265_t1 (3367)

Formula C₂₃H₃₁O₃

MW 355.5

InChIKey KXDDUYBIHPMYBN-PCZPYQPPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 13

Unbranched_Chain 13

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.32

logP 6.4222

PSA 54.37

MR 108.876

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.22309

PM7_Total_Energy_ev -4132.30035

PM7_Electronic_Energy_ev -31103.77335

PM7_Dipole_Debye 18.01213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.422

PM7_LUMO_Energy_ev 2.207

PM7_COSMO_Area_square_ang 438.67

PM7_COSMO_Volue_cubic_ang 474.23

PM7_Electron_Affinity_ev -2.207

PM7_Ionization_Energy_ev 4.422

PM7_Energy_Gap_ev 6.629

PM7_Global_Hardness_ev 3.3145

PM7_Global_Softness_ev 0.3017046311660884

PM7_Chemical_Potential_ev -1.1075

PM7_Electronigativity_ev 1.1075

PM7_Back_Donation_Energy_ev -0.828625

PM7_Electrophilicity_ev 0.18502885050535525

OPENEYE_Name 3,4-dioxo-2-tridecyl-naphthalen-1-olate

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)CCCCCCCCCCCCC)[O-]

Canonical_SMILES CCCCCCCCCCCCCC1=C(O)c2c(C(=O)C1=O)cccc2

InChI 1/C23H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-20-21(24)18-15-13-14-16-19(18)22(25)23(20)26/h13-16,24H,2-12,17H2,1H3/p-1/fC23H31O3/h24h/q-1

InChI_3D 1S/C23H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-20-21(24)18-15-13-14-16-19(18)22(25)23(20)26/h13-16,24H,2-12,17H2,1H3

AuxInfo 1/1/N:11,13,15,17,19,21,23,22,20,18,16,14,1,2,3,4,12,5,6,9,7,8,10,24,25,26/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s7;d8;d10;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;s23;s23;/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;14.7324,-6.4991,0;4.3408,-.4979,0;13.8664,-5.999,0;5.2067,-.998,0;13.0004,-5.4989,0;6.0727,-1.4981,0;12.1345,-4.9988,0;6.9387,-1.9982,0;11.2685,-4.4987,0;7.8046,-2.4983,0;10.4025,-3.9986,0;8.6706,-2.9984,0;9.5366,-3.4985,0;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;14.4823,-6.9321,0;14.9824,-6.0661,0;15.1654,-6.7492,0;4.5908,-.0649,0;4.0907,-.9309,0;14.1165,-5.566,0;13.6164,-6.432,0;5.4568,-.565,0;4.9567,-1.431,0;13.2505,-5.0659,0;12.7504,-5.9319,0;5.8226,-1.9311,0;6.3228,-1.0651,0;12.3845,-4.5658,0;11.8844,-5.4318,0;6.6886,-2.4312,0;7.1887,-1.5652,0;11.5186,-4.0657,0;11.0185,-4.9317,0;7.5546,-2.9313,0;8.0547,-2.0653,0;10.6526,-3.5656,0;10.1525,-4.4316,0;8.4206,-3.4314,0;8.9207,-2.5654,0;9.7866,-3.0655,0;9.2865,-3.9315,0;

Duplicates CHEMBL103265_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103265_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103265_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103265_t1.sdf

Formula	C₂₃H₃₁O₃
MW	355.5
InChIKey	KXDDUYBIHPMYBN-PCZPYQPPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	13
Unbranched_Chain	13
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.32
logP	6.4222
PSA	54.37
MR	108.876
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.22309
PM7_Total_Energy_ev	-4132.30035
PM7_Electronic_Energy_ev	-31103.77335
PM7_Dipole_Debye	18.01213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.422
PM7_LUMO_Energy_ev	2.207
PM7_COSMO_Area_square_ang	438.67
PM7_COSMO_Volue_cubic_ang	474.23
PM7_Electron_Affinity_ev	-2.207
PM7_Ionization_Energy_ev	4.422
PM7_Energy_Gap_ev	6.629
PM7_Global_Hardness_ev	3.3145
PM7_Global_Softness_ev	0.3017046311660884
PM7_Chemical_Potential_ev	-1.1075
PM7_Electronigativity_ev	1.1075
PM7_Back_Donation_Energy_ev	-0.828625
PM7_Electrophilicity_ev	0.18502885050535525
OPENEYE_Name	3,4-dioxo-2-tridecyl-naphthalen-1-olate
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)CCCCCCCCCCCCC)[O-]
Canonical_SMILES	CCCCCCCCCCCCCC1=C(O)c2c(C(=O)C1=O)cccc2
InChI	1/C23H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-20-21(24)18-15-13-14-16-19(18)22(25)23(20)26/h13-16,24H,2-12,17H2,1H3/p-1/fC23H31O3/h24h/q-1
InChI_3D	1S/C23H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-20-21(24)18-15-13-14-16-19(18)22(25)23(20)26/h13-16,24H,2-12,17H2,1H3
AuxInfo	1/1/N:11,13,15,17,19,21,23,22,20,18,16,14,1,2,3,4,12,5,6,9,7,8,10,24,25,26/F:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;s7;d8;d10;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;s23;s23;/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;14.7324,-6.4991,0;4.3408,-.4979,0;13.8664,-5.999,0;5.2067,-.998,0;13.0004,-5.4989,0;6.0727,-1.4981,0;12.1345,-4.9988,0;6.9387,-1.9982,0;11.2685,-4.4987,0;7.8046,-2.4983,0;10.4025,-3.9986,0;8.6706,-2.9984,0;9.5366,-3.4985,0;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;14.4823,-6.9321,0;14.9824,-6.0661,0;15.1654,-6.7492,0;4.5908,-.0649,0;4.0907,-.9309,0;14.1165,-5.566,0;13.6164,-6.432,0;5.4568,-.565,0;4.9567,-1.431,0;13.2505,-5.0659,0;12.7504,-5.9319,0;5.8226,-1.9311,0;6.3228,-1.0651,0;12.3845,-4.5658,0;11.8844,-5.4318,0;6.6886,-2.4312,0;7.1887,-1.5652,0;11.5186,-4.0657,0;11.0185,-4.9317,0;7.5546,-2.9313,0;8.0547,-2.0653,0;10.6526,-3.5656,0;10.1525,-4.4316,0;8.4206,-3.4314,0;8.9207,-2.5654,0;9.7866,-3.0655,0;9.2865,-3.9315,0;
Duplicates	CHEMBL103265_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103265_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103265_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103265_t1.sdf