CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187999 (2529940)

Formula C₂₁H₃₀O₃

MW 330.47

InChIKey YVEPGCZIBQXPJW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.8173

PSA 60.69

MR 101.011

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.81904

PM7_Total_Energy_ev -3870.66132

PM7_Electronic_Energy_ev -32427.13017

PM7_Dipole_Debye 4.46767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev 0.043

PM7_COSMO_Area_square_ang 376.41

PM7_COSMO_Volue_cubic_ang 441.1

PM7_Electron_Affinity_ev -0.043

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -4.583

PM7_Electronigativity_ev 4.583

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.2701998486813664

OPENEYE_Name 2-[(1~{R},2~{R},6~{R})-2-hydroxy-6-isopropenyl-3-methylene-cyclohexyl]-5-pentyl-benzene-1,3-diol

SMILES c1c(cc(c(c1O)C2C(C(=C)CCC2C(=C)C)O)O)CCCCC

Canonical_SMILES CCCCCc1cc(O)c(c(c1)O)[C@H]1[C@@H](CCC(=C)[C@@H]1O)C(=C)C

InChI 1/C21H30O3/c1-5-6-7-8-15-11-17(22)20(18(23)12-15)19-16(13(2)3)10-9-14(4)21(19)24/h11-12,16,19,21-24H,2,4-10H2,1,3H3

InChI_3D 1S/C21H30O3/c1-5-6-7-8-15-11-17(22)20(18(23)12-15)19-16(13(2)3)10-9-14(4)21(19)24/h11-12,16,19,21-24H,2,4-10H2,1,3H3/t16-,19+,21-/m0/s1

AuxInfo 1/0/N:17,9,16,8,19,21,20,18,11,12,1,2,10,7,4,15,5,6,13,3,14,22,23,24/E:(11,12)(17,18)(22,23)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;d9;s7;s11;s3;s7s13;s10s12s13;s10;;s4;s17;s18;s19s20;s5;s6;s14;s1;s2;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.0859,4.0823,0;.9624,5.424,0;5.7424,3.0054,0;5.1004,2.2388,0;3.0704,4.2578,0;3.7158,3.4872,0;2.3856,2.3732,0;1.7402,3.1439,0;3.3767,2.5409,0;5.4433,1.2994,0;-5.194,-2.0088,0;-1.7328,-.0038,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;1.7328,-.0038,0;0,3.0104,0;.8757,3.6464,0;0,-.5,0;-1.3012,1.7514,0;1.1338,5.8936,0;.4699,5.3376,0;5.5709,3.4751,0;6.2349,2.9191,0;2.899,4.7275,0;3.5034,4.5078,0;4.0368,3.8705,0;4.1496,3.2384,0;2.5543,1.9025,0;1.4181,2.7615,0;3.3752,2.041,0;4.9737,1.1279,0;5.6148,.8297,0;5.913,1.4709,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.2128,-1.4389,0;-3.714,-.5736,0;2.1662,.2456,0;-.433,3.2604,0;.8771,4.1464,0;

Duplicates CHEMBL5187999

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187999.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187999.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187999.sdf

Formula	C₂₁H₃₀O₃
MW	330.47
InChIKey	YVEPGCZIBQXPJW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.8173
PSA	60.69
MR	101.011
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.81904
PM7_Total_Energy_ev	-3870.66132
PM7_Electronic_Energy_ev	-32427.13017
PM7_Dipole_Debye	4.46767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	0.043
PM7_COSMO_Area_square_ang	376.41
PM7_COSMO_Volue_cubic_ang	441.1
PM7_Electron_Affinity_ev	-0.043
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-4.583
PM7_Electronigativity_ev	4.583
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.2701998486813664
OPENEYE_Name	2-[(1~{R},2~{R},6~{R})-2-hydroxy-6-isopropenyl-3-methylene-cyclohexyl]-5-pentyl-benzene-1,3-diol
SMILES	c1c(cc(c(c1O)C2C(C(=C)CCC2C(=C)C)O)O)CCCCC
Canonical_SMILES	CCCCCc1cc(O)c(c(c1)O)[C@H]1[C@@H](CCC(=C)[C@@H]1O)C(=C)C
InChI	1/C21H30O3/c1-5-6-7-8-15-11-17(22)20(18(23)12-15)19-16(13(2)3)10-9-14(4)21(19)24/h11-12,16,19,21-24H,2,4-10H2,1,3H3
InChI_3D	1S/C21H30O3/c1-5-6-7-8-15-11-17(22)20(18(23)12-15)19-16(13(2)3)10-9-14(4)21(19)24/h11-12,16,19,21-24H,2,4-10H2,1,3H3/t16-,19+,21-/m0/s1
AuxInfo	1/0/N:17,9,16,8,19,21,20,18,11,12,1,2,10,7,4,15,5,6,13,3,14,22,23,24/E:(11,12)(17,18)(22,23)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;d9;s7;s11;s3;s7s13;s10s12s13;s10;;s4;s17;s18;s19s20;s5;s6;s14;s1;s2;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.0859,4.0823,0;.9624,5.424,0;5.7424,3.0054,0;5.1004,2.2388,0;3.0704,4.2578,0;3.7158,3.4872,0;2.3856,2.3732,0;1.7402,3.1439,0;3.3767,2.5409,0;5.4433,1.2994,0;-5.194,-2.0088,0;-1.7328,-.0038,0;-4.3287,-1.5075,0;-2.5981,-.505,0;-3.4634,-1.0063,0;1.7328,-.0038,0;0,3.0104,0;.8757,3.6464,0;0,-.5,0;-1.3012,1.7514,0;1.1338,5.8936,0;.4699,5.3376,0;5.5709,3.4751,0;6.2349,2.9191,0;2.899,4.7275,0;3.5034,4.5078,0;4.0368,3.8705,0;4.1496,3.2384,0;2.5543,1.9025,0;1.4181,2.7615,0;3.3752,2.041,0;4.9737,1.1279,0;5.6148,.8297,0;5.913,1.4709,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;-1.4822,-.4364,0;-1.9834,.4289,0;-4.0781,-1.9402,0;-4.5793,-1.0749,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.2128,-1.4389,0;-3.714,-.5736,0;2.1662,.2456,0;-.433,3.2604,0;.8771,4.1464,0;
Duplicates	CHEMBL5187999
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187999.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187999.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187999.sdf