CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109257 (9937)

Formula C₂₃H₂₆O₅

MW 382.46

InChIKey JWNUUTSDBTUAMN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.3373

PSA 72.83

MR 108.564

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.72382

PM7_Total_Energy_ev -4653.8239

PM7_Electronic_Energy_ev -38976.74676

PM7_Dipole_Debye 1.48421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 405.82

PM7_COSMO_Volue_cubic_ang 475.43

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.068

PM7_Global_Hardness_ev 4.034

PM7_Global_Softness_ev 0.2478929102627665

PM7_Chemical_Potential_ev -4.868

PM7_Electronigativity_ev 4.868

PM7_Back_Donation_Energy_ev -1.0085

PM7_Electrophilicity_ev 2.9372117005453644

OPENEYE_Name 1-acetoxy-6,6-dimethyl-3-pentyl-benzo[c]chromene-9-carboxylic acid

SMILES c1cc2c(cc1C(=O)O)-c3c(cc(cc3OC(=O)C)CCCCC)OC2(C)C

Canonical_SMILES CCCCCc1cc(OC(=O)C)c2c(c1)OC(c1c2cc(cc1)C(=O)O)(C)C

InChI 1/C23H26O5/c1-5-6-7-8-15-11-19(27-14(2)24)21-17-13-16(22(25)26)9-10-18(17)23(3,4)28-20(21)12-15/h9-13H,5-8H2,1-4H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H26O5/c1-5-6-7-8-15-11-19(27-14(2)24)21-17-13-16(22(25)26)9-10-18(17)23(3,4)28-20(21)12-15/h9-13H,5-8H2,1-4H3,(H,25,26)

AuxInfo 1/1/N:19,16,17,18,21,23,22,20,1,2,5,4,3,14,10,8,6,9,12,11,7,13,15,25,24,27,28,26/E:(3,4)(25,26)/F:19,16,17,18,21,23,22,20,1,2,5,4,3,14,10,8,6,9,12,11,7,13,15,25,27,24,28,26/E:(3,4)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d3;s2d6;d4s5;s4d7;d5s7;s8;;s9;s14;s15;s15;;s10;s19;s20;s21s22;d13;d14;s11s15;s13;s12s14;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;-.5031,.8809,0;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-.5086,-.8754,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-.0122,-1.7435,0;-3.1705,-3.237,0;-2.0126,1.7601,0;-4.1705,-3.2328,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.7635,4.0396,0;-6.7914,.0397,0;-6.7705,3.0396,0;-6.7844,1.0396,0;-6.7774,2.0396,0;-.5158,-2.6074,0;-2.6741,-4.1051,0;-3.0211,1.761,0;.9878,-1.7476,0;-2.6669,-2.3731,0;.5,-.0019,0;-.2525,1.3136,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-4.1684,-2.7328,0;-4.1726,-3.7328,0;-4.6705,-3.2308,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-7.2635,4.0431,0;-6.2635,4.0361,0;-6.7601,4.5396,0;-7.2913,.0431,0;-6.7948,-.4603,0;-6.2705,3.0361,0;-7.2705,3.0431,0;-7.2844,1.0431,0;-6.2844,1.0362,0;-6.2775,2.0361,0;-7.2774,2.0431,0;1.236,-2.1817,0;

Duplicates CHEMBL109257

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109257.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109257.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109257.sdf

Formula	C₂₃H₂₆O₅
MW	382.46
InChIKey	JWNUUTSDBTUAMN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.3373
PSA	72.83
MR	108.564
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.72382
PM7_Total_Energy_ev	-4653.8239
PM7_Electronic_Energy_ev	-38976.74676
PM7_Dipole_Debye	1.48421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	405.82
PM7_COSMO_Volue_cubic_ang	475.43
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.068
PM7_Global_Hardness_ev	4.034
PM7_Global_Softness_ev	0.2478929102627665
PM7_Chemical_Potential_ev	-4.868
PM7_Electronigativity_ev	4.868
PM7_Back_Donation_Energy_ev	-1.0085
PM7_Electrophilicity_ev	2.9372117005453644
OPENEYE_Name	1-acetoxy-6,6-dimethyl-3-pentyl-benzo[c]chromene-9-carboxylic acid
SMILES	c1cc2c(cc1C(=O)O)-c3c(cc(cc3OC(=O)C)CCCCC)OC2(C)C
Canonical_SMILES	CCCCCc1cc(OC(=O)C)c2c(c1)OC(c1c2cc(cc1)C(=O)O)(C)C
InChI	1/C23H26O5/c1-5-6-7-8-15-11-19(27-14(2)24)21-17-13-16(22(25)26)9-10-18(17)23(3,4)28-20(21)12-15/h9-13H,5-8H2,1-4H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H26O5/c1-5-6-7-8-15-11-19(27-14(2)24)21-17-13-16(22(25)26)9-10-18(17)23(3,4)28-20(21)12-15/h9-13H,5-8H2,1-4H3,(H,25,26)
AuxInfo	1/1/N:19,16,17,18,21,23,22,20,1,2,5,4,3,14,10,8,6,9,12,11,7,13,15,25,24,27,28,26/E:(3,4)(25,26)/F:19,16,17,18,21,23,22,20,1,2,5,4,3,14,10,8,6,9,12,11,7,13,15,25,27,24,28,26/E:(3,4)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d3;s2d6;d4s5;s4d7;d5s7;s8;;s9;s14;s15;s15;;s10;s19;s20;s21s22;d13;d14;s11s15;s13;s12s14;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;-.5031,.8809,0;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-.5086,-.8754,0;-1.5126,.8788,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-.0122,-1.7435,0;-3.1705,-3.237,0;-2.0126,1.7601,0;-4.1705,-3.2328,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.7635,4.0396,0;-6.7914,.0397,0;-6.7705,3.0396,0;-6.7844,1.0396,0;-6.7774,2.0396,0;-.5158,-2.6074,0;-2.6741,-4.1051,0;-3.0211,1.761,0;.9878,-1.7476,0;-2.6669,-2.3731,0;.5,-.0019,0;-.2525,1.3136,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-4.1684,-2.7328,0;-4.1726,-3.7328,0;-4.6705,-3.2308,0;-2.8038,3.3992,0;-1.8185,3.5697,0;-2.3964,3.9771,0;-1.2396,2.5679,0;-.9026,1.6264,0;-.6003,2.2656,0;-7.2635,4.0431,0;-6.2635,4.0361,0;-6.7601,4.5396,0;-7.2913,.0431,0;-6.7948,-.4603,0;-6.2705,3.0361,0;-7.2705,3.0431,0;-7.2844,1.0431,0;-6.2844,1.0362,0;-6.2775,2.0361,0;-7.2774,2.0431,0;1.236,-2.1817,0;
Duplicates	CHEMBL109257
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109257.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109257.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109257.sdf