CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14050 (11781)

Formula C₁₉H₂₆O₂

MW 286.41

InChIKey REOZWEGFPHTFEI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 3

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 3.31

logP 5.0663

PSA 40.46

MR 90.235

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.86579

PM7_Total_Energy_ev -3275.6167

PM7_Electronic_Energy_ev -26104.25444

PM7_Dipole_Debye 2.97725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev 0.234

PM7_COSMO_Area_square_ang 330.24

PM7_COSMO_Volue_cubic_ang 391.14

PM7_Electron_Affinity_ev -0.234

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 9.086

PM7_Global_Hardness_ev 4.543

PM7_Global_Softness_ev 0.2201188641866608

PM7_Chemical_Potential_ev -4.309

PM7_Electronigativity_ev 4.309

PM7_Back_Donation_Energy_ev -1.13575

PM7_Electrophilicity_ev 2.0435264142637024

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

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

Canonical_SMILES CCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C

InChI 1/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3

InChI_3D 1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1

AuxInfo 1/0/N:17,9,16,15,19,18,11,12,7,1,2,10,8,4,14,13,5,6,3,20,21/E:(10,11)(17,18)(20,21)/rA:47cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;d9;s8;s11;s3s7;s10s12s13;s8;s10;;s4;s17s18;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;s21;/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;-4.1124,-1.3822,0;-2.3818,-.3797,0;-3.2471,-.881,0;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;-4.363,-.9496,0;-3.8617,-1.8149,0;-4.545,-1.6328,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;1.7321,-.5038,0;-.433,3.2604,0;

Duplicates DB14050

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14050.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14050.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14050.sdf

Formula	C₁₉H₂₆O₂
MW	286.41
InChIKey	REOZWEGFPHTFEI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	3
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	3.31
logP	5.0663
PSA	40.46
MR	90.235
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.86579
PM7_Total_Energy_ev	-3275.6167
PM7_Electronic_Energy_ev	-26104.25444
PM7_Dipole_Debye	2.97725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	0.234
PM7_COSMO_Area_square_ang	330.24
PM7_COSMO_Volue_cubic_ang	391.14
PM7_Electron_Affinity_ev	-0.234
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	9.086
PM7_Global_Hardness_ev	4.543
PM7_Global_Softness_ev	0.2201188641866608
PM7_Chemical_Potential_ev	-4.309
PM7_Electronigativity_ev	4.309
PM7_Back_Donation_Energy_ev	-1.13575
PM7_Electrophilicity_ev	2.0435264142637024
OPENEYE_Name	2-[(1~{R},6~{R})-6-isopropenyl-3-methyl-cyclohex-2-en-1-yl]-5-propyl-benzene-1,3-diol
SMILES	c1c(cc(c(c1O)C2C=C(CCC2C(=C)C)C)O)CCC
Canonical_SMILES	CCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChI	1/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3
InChI_3D	1S/C19H26O2/c1-5-6-14-10-17(20)19(18(21)11-14)16-9-13(4)7-8-15(16)12(2)3/h9-11,15-16,20-21H,2,5-8H2,1,3-4H3/t15-,16+/m0/s1
AuxInfo	1/0/N:17,9,16,15,19,18,11,12,7,1,2,10,8,4,14,13,5,6,3,20,21/E:(10,11)(17,18)(20,21)/rA:47cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;d7;;d9;s8;s11;s3s7;s10s12s13;s8;s10;;s4;s17s18;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;s21;/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;-4.1124,-1.3822,0;-2.3818,-.3797,0;-3.2471,-.881,0;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;-4.363,-.9496,0;-3.8617,-1.8149,0;-4.545,-1.6328,0;-2.6324,.053,0;-2.1311,-.8123,0;-2.9964,-1.3136,0;-3.4977,-.4483,0;1.7321,-.5038,0;-.433,3.2604,0;
Duplicates	DB14050
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14050.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14050.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14050.sdf