CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09061 (8704)

Formula C₂₁H₃₀O₂

MW 314.47

InChIKey QHMBSVQNZZTUGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.3

logP 5.8465

PSA 40.46

MR 99.849

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.96292

PM7_Total_Energy_ev -3575.53824

PM7_Electronic_Energy_ev -29611.81293

PM7_Dipole_Debye 2.99811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev 0.233

PM7_COSMO_Area_square_ang 370.47

PM7_COSMO_Volue_cubic_ang 433.56

PM7_Electron_Affinity_ev -0.233

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -4.3095

PM7_Electronigativity_ev 4.3095

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.0442256741882225

OPENEYE_Name 2-[(1~{R},6~{R})-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-5-pentyl-benzene-1,3-diol

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

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

InChI 1/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3

InChI_3D 1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1

AuxInfo 1/0/N:17,9,16,15,19,21,20,18,11,12,7,1,2,10,8,4,14,13,5,6,3,22,23/E:(12,13)(19,20)(22,23)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;d9;s8;s11;s3s7;s10s12s13;s8;s10;;s4;s17;s18;s19s20;s5;s6;s1;s2;s7;s9;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.7248,1.427,0;3.7093,1.2513,0;4.6268,4.951,0;3.6408,4.7841,0;4.358,2.0123,0;4.0189,2.9586,0;2.3856,2.3732,0;3.031,3.1438,0;4.0467,.31,0;3.0033,5.5546,0;-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;0,-.5,0;-1.3012,1.7514,0;2.402,1.0451,0;4.9455,4.5658,0;4.801,5.4197,0;4.7925,2.2598,0;4.6768,1.6271,0;4.0233,3.4586,0;4.5119,3.042,0;2.0646,2.7566,0;2.5987,3.3951,0;3.576,.1413,0;4.5173,.4787,0;4.2153,-.1607,0;2.6181,5.2359,0;3.3885,5.8733,0;2.6846,5.9398,0;-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;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates DB09061;DB14011_m2

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09061.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09061.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09061.sdf

Formula	C₂₁H₃₀O₂
MW	314.47
InChIKey	QHMBSVQNZZTUGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.3
logP	5.8465
PSA	40.46
MR	99.849
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.96292
PM7_Total_Energy_ev	-3575.53824
PM7_Electronic_Energy_ev	-29611.81293
PM7_Dipole_Debye	2.99811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	0.233
PM7_COSMO_Area_square_ang	370.47
PM7_COSMO_Volue_cubic_ang	433.56
PM7_Electron_Affinity_ev	-0.233
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-4.3095
PM7_Electronigativity_ev	4.3095
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.0442256741882225
OPENEYE_Name	2-[(1~{R},6~{R})-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-5-pentyl-benzene-1,3-diol
SMILES	c1c(cc(c(c1O)C2C=C(CCC2C(=C)C)C)O)CCCCC
Canonical_SMILES	CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChI	1/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3
InChI_3D	1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1
AuxInfo	1/0/N:17,9,16,15,19,21,20,18,11,12,7,1,2,10,8,4,14,13,5,6,3,22,23/E:(12,13)(19,20)(22,23)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;d9;s8;s11;s3s7;s10s12s13;s8;s10;;s4;s17;s18;s19s20;s5;s6;s1;s2;s7;s9;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.7248,1.427,0;3.7093,1.2513,0;4.6268,4.951,0;3.6408,4.7841,0;4.358,2.0123,0;4.0189,2.9586,0;2.3856,2.3732,0;3.031,3.1438,0;4.0467,.31,0;3.0033,5.5546,0;-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;0,-.5,0;-1.3012,1.7514,0;2.402,1.0451,0;4.9455,4.5658,0;4.801,5.4197,0;4.7925,2.2598,0;4.6768,1.6271,0;4.0233,3.4586,0;4.5119,3.042,0;2.0646,2.7566,0;2.5987,3.3951,0;3.576,.1413,0;4.5173,.4787,0;4.2153,-.1607,0;2.6181,5.2359,0;3.3885,5.8733,0;2.6846,5.9398,0;-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;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	DB09061;DB14011_m2
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09061.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09061.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09061.sdf