CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109972 (10753)

Formula C₂₁H₂₆O₃

MW 326.43

InChIKey YDKZOUNVEIGJPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.62

logP 4.9117

PSA 49.69

MR 98.2568

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.29567

PM7_Total_Energy_ev -3817.0664

PM7_Electronic_Energy_ev -30186.87069

PM7_Dipole_Debye 2.43073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 371.87

PM7_COSMO_Volue_cubic_ang 415.58

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 8.316

PM7_Global_Hardness_ev 4.158

PM7_Global_Softness_ev 0.2405002405002405

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -1.0395

PM7_Electrophilicity_ev 2.338636363636364

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

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

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

InChI 1/C21H26O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8-12,22-23H,4-7,13H2,1-3H3

InChI_3D 1S/C21H26O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8-12,22-23H,4-7,13H2,1-3H3

AuxInfo 1/0/N:16,14,15,19,21,20,17,2,1,3,5,4,18,10,9,6,8,12,11,7,13,24,23,22/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s13;s13;;s10;s9;s16;s17;s19s20;s11s13;s12;s18;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/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;-6.8192,-3.9602,0;-6.7914,.0397,0;-.0122,-1.7435,0;-6.8122,-2.9603,0;-6.7983,-.9603,0;-6.8053,-1.9603,0;-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;-6.3192,-3.9637,0;-7.3192,-3.9568,0;-6.8227,-4.4602,0;-7.2913,.0431,0;-6.7879,.5397,0;.4219,-1.4953,0;-.4462,-1.9917,0;-7.3122,-2.9568,0;-6.3122,-2.9637,0;-6.2983,-.9638,0;-7.2983,-.9568,0;-7.3053,-1.9568,0;-6.3053,-1.9638,0;-3.291,-2.154,0;.9842,-2.6136,0;

Duplicates CHEMBL109972

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109972.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109972.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109972.sdf

Formula	C₂₁H₂₆O₃
MW	326.43
InChIKey	YDKZOUNVEIGJPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.62
logP	4.9117
PSA	49.69
MR	98.2568
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.29567
PM7_Total_Energy_ev	-3817.0664
PM7_Electronic_Energy_ev	-30186.87069
PM7_Dipole_Debye	2.43073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	371.87
PM7_COSMO_Volue_cubic_ang	415.58
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	8.316
PM7_Global_Hardness_ev	4.158
PM7_Global_Softness_ev	0.2405002405002405
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-1.0395
PM7_Electrophilicity_ev	2.338636363636364
OPENEYE_Name	9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-benzo[c]chromen-1-ol
SMILES	c1cc(cc-2c1C(Oc3c2c(cc(c3)CCCCC)O)(C)C)CO
Canonical_SMILES	CCCCCc1cc(O)c2c(c1)OC(c1c2cc(CO)cc1)(C)C
InChI	1/C21H26O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8-12,22-23H,4-7,13H2,1-3H3
InChI_3D	1S/C21H26O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8-12,22-23H,4-7,13H2,1-3H3
AuxInfo	1/0/N:16,14,15,19,21,20,17,2,1,3,5,4,18,10,9,6,8,12,11,7,13,24,23,22/E:(2,3)/rA:50nCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s6;s1d6;s2d3;d4s5;s4d7;d5s7;s8;s13;s13;;s10;s9;s16;s17;s19s20;s11s13;s12;s18;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;/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;-6.8192,-3.9602,0;-6.7914,.0397,0;-.0122,-1.7435,0;-6.8122,-2.9603,0;-6.7983,-.9603,0;-6.8053,-1.9603,0;-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;-6.3192,-3.9637,0;-7.3192,-3.9568,0;-6.8227,-4.4602,0;-7.2913,.0431,0;-6.7879,.5397,0;.4219,-1.4953,0;-.4462,-1.9917,0;-7.3122,-2.9568,0;-6.3122,-2.9637,0;-6.2983,-.9638,0;-7.2983,-.9568,0;-7.3053,-1.9568,0;-6.3053,-1.9638,0;-3.291,-2.154,0;.9842,-2.6136,0;
Duplicates	CHEMBL109972
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109972.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109972.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109972.sdf