CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111724 (12800)

Formula C₂₅H₃₄O₃

MW 382.54

InChIKey KAXNKZYLOMFBHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.52

logP 6.427

PSA 49.69

MR 117.368

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.12455

PM7_Total_Energy_ev -4416.76404

PM7_Electronic_Energy_ev -39604.74001

PM7_Dipole_Debye 2.51071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.535

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 431.58

PM7_COSMO_Volue_cubic_ang 501.55

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.535

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -4.368

PM7_Electronigativity_ev 4.368

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 2.2893477321814255

OPENEYE_Name 3-(1,1-dimethylheptyl)-9-(hydroxymethyl)-6,6-dimethyl-benzo[c]chromen-1-ol

SMILES c1cc(cc-2c1C(Oc3c2c(cc(c3)C(C)(C)CCCCCC)O)(C)C)CO

Canonical_SMILES CCCCCCC(c1cc(O)c2c(c1)OC(c1c2cc(CO)cc1)(C)C)(C)C

InChI 1/C25H34O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10-11,13-15,26-27H,6-9,12,16H2,1-5H3

InChI_3D 1S/C25H34O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10-11,13-15,26-27H,6-9,12,16H2,1-5H3

AuxInfo 1/0/N:16,17,18,14,15,20,21,22,23,2,1,24,3,5,4,19,9,10,6,8,12,11,7,25,13,28,27,26/E:(2,3)(4,5)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s13;s13;;;;s9;s16;s20;s21;s22;s23;s10s17s18s24;s11s13;s12;s19;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.0831,-5.9654,0;-6.0344,1.0344,0;-7.0414,.0414,0;-.0122,-1.7435,0;-6.0762,-4.9654,0;-6.0692,-3.9654,0;-6.0622,-2.9655,0;-6.0553,-1.9655,0;-6.0483,-.9655,0;-6.0414,.0345,0;-3.0211,1.761,0;-3.0392,-1.722,0;.4842,-2.6116,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-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;-5.5831,-5.9689,0;-6.5831,-5.9619,0;-6.0866,-6.4654,0;-6.5344,1.0379,0;-5.5344,1.031,0;-6.0309,1.5344,0;-7.0448,-.4586,0;-7.0379,.5414,0;-7.5413,.0449,0;.4219,-1.4953,0;-.4462,-1.9917,0;-6.5761,-4.9619,0;-5.5762,-4.9689,0;-6.5692,-3.962,0;-5.5692,-3.9689,0;-6.5622,-2.962,0;-5.5623,-2.9689,0;-6.5553,-1.962,0;-5.5553,-1.969,0;-6.5483,-.962,0;-5.5483,-.969,0;-3.291,-2.154,0;.9842,-2.6136,0;

Duplicates CHEMBL111724

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111724.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111724.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111724.sdf

Formula	C₂₅H₃₄O₃
MW	382.54
InChIKey	KAXNKZYLOMFBHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.52
logP	6.427
PSA	49.69
MR	117.368
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.12455
PM7_Total_Energy_ev	-4416.76404
PM7_Electronic_Energy_ev	-39604.74001
PM7_Dipole_Debye	2.51071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.535
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	431.58
PM7_COSMO_Volue_cubic_ang	501.55
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.535
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-4.368
PM7_Electronigativity_ev	4.368
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	2.2893477321814255
OPENEYE_Name	3-(1,1-dimethylheptyl)-9-(hydroxymethyl)-6,6-dimethyl-benzo[c]chromen-1-ol
SMILES	c1cc(cc-2c1C(Oc3c2c(cc(c3)C(C)(C)CCCCCC)O)(C)C)CO
Canonical_SMILES	CCCCCCC(c1cc(O)c2c(c1)OC(c1c2cc(CO)cc1)(C)C)(C)C
InChI	1/C25H34O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10-11,13-15,26-27H,6-9,12,16H2,1-5H3
InChI_3D	1S/C25H34O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10-11,13-15,26-27H,6-9,12,16H2,1-5H3
AuxInfo	1/0/N:16,17,18,14,15,20,21,22,23,2,1,24,3,5,4,19,9,10,6,8,12,11,7,25,13,28,27,26/E:(2,3)(4,5)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s13;s13;;;;s9;s16;s20;s21;s22;s23;s10s17s18s24;s11s13;s12;s19;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:-.5031,.8809,0;;-1.5202,-.8698,0;-4.5316,.8935,0;-4.5433,-.8462,0;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-.5086,-.8754,0;-5.0414,.0275,0;-3.5316,.888,0;-3.5356,-.8539,0;-2.0126,1.7601,0;-2.3111,3.4844,0;-1.0711,2.0971,0;-6.0831,-5.9654,0;-6.0344,1.0344,0;-7.0414,.0414,0;-.0122,-1.7435,0;-6.0762,-4.9654,0;-6.0692,-3.9654,0;-6.0622,-2.9655,0;-6.0553,-1.9655,0;-6.0483,-.9655,0;-6.0414,.0345,0;-3.0211,1.761,0;-3.0392,-1.722,0;.4842,-2.6116,0;-.2525,1.3136,0;.5,-.0019,0;-1.772,-1.3018,0;-4.7786,1.3282,0;-4.7961,-1.2776,0;-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;-5.5831,-5.9689,0;-6.5831,-5.9619,0;-6.0866,-6.4654,0;-6.5344,1.0379,0;-5.5344,1.031,0;-6.0309,1.5344,0;-7.0448,-.4586,0;-7.0379,.5414,0;-7.5413,.0449,0;.4219,-1.4953,0;-.4462,-1.9917,0;-6.5761,-4.9619,0;-5.5762,-4.9689,0;-6.5692,-3.962,0;-5.5692,-3.9689,0;-6.5622,-2.962,0;-5.5623,-2.9689,0;-6.5553,-1.962,0;-5.5553,-1.969,0;-6.5483,-.962,0;-5.5483,-.969,0;-3.291,-2.154,0;.9842,-2.6136,0;
Duplicates	CHEMBL111724
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111724.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111724.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111724.sdf