CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14734 (11999)

Formula C₂₁H₃₂O₂

MW 316.48

InChIKey QXACEHWTBCFNSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

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 4.47

logP 6.0657

PSA 40.46

MR 101.963

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.84532

PM7_Total_Energy_ev -3602.77924

PM7_Electronic_Energy_ev -31094.82626

PM7_Dipole_Debye 3.00597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.816

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 351.27

PM7_COSMO_Volue_cubic_ang 459.92

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 8.816

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -4.2625

PM7_Electronigativity_ev 4.2625

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 1.9950484517404194

OPENEYE_Name 2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-pentyl-benzene-1,3-diol

SMILES c1c(cc(c(c1O)CC=C(C)CCC=C(C)C)O)CCCCC

Canonical_SMILES CCCCCc1cc(O)c(c(c1)O)C/C=C(/CCC=C(C)C)C

InChI 1/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3

InChI_3D 1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+

AuxInfo 1/0/N:14,12,13,11,19,21,20,17,8,18,16,7,15,1,2,10,9,3,4,5,6,22,23/E:(2,3)(14,15)(20,21)(22,23)/rA:55nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;w7;d8;s9;s10;s10;;s4s7;s3;s8;s9s17;s14;s16;s19s20;s5;s6;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;6.0695,3.4874,0;3.467,1.995,0;6.0725,4.4874,0;3.4641,.995,0;6.94,4.9848,0;5.2079,4.9899,0;-5.194,-2.0088,0;1.735,2.0001,0;-1.7328,-.0038,0;5.202,2.9899,0;4.3345,2.4925,0;-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;2.604,2.9976,0;6.5018,3.2361,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;6.6913,5.4185,0;7.1887,4.5511,0;7.3737,5.2335,0;5.4592,5.4222,0;4.9567,4.5576,0;4.7757,5.2412,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.4822,-.4364,0;-1.9834,.4289,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;-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;

Duplicates DB14734

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14734.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14734.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14734.sdf

Formula	C₂₁H₃₂O₂
MW	316.48
InChIKey	QXACEHWTBCFNSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
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	4.47
logP	6.0657
PSA	40.46
MR	101.963
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.84532
PM7_Total_Energy_ev	-3602.77924
PM7_Electronic_Energy_ev	-31094.82626
PM7_Dipole_Debye	3.00597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.816
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	351.27
PM7_COSMO_Volue_cubic_ang	459.92
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	8.816
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-4.2625
PM7_Electronigativity_ev	4.2625
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	1.9950484517404194
OPENEYE_Name	2-[(2~{E})-3,7-dimethylocta-2,6-dienyl]-5-pentyl-benzene-1,3-diol
SMILES	c1c(cc(c(c1O)CC=C(C)CCC=C(C)C)O)CCCCC
Canonical_SMILES	CCCCCc1cc(O)c(c(c1)O)C/C=C(/CCC=C(C)C)C
InChI	1/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3
InChI_3D	1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+
AuxInfo	1/0/N:14,12,13,11,19,21,20,17,8,18,16,7,15,1,2,10,9,3,4,5,6,22,23/E:(2,3)(14,15)(20,21)(22,23)/rA:55nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;w7;d8;s9;s10;s10;;s4s7;s3;s8;s9s17;s14;s16;s19s20;s5;s6;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.6025,2.4976,0;6.0695,3.4874,0;3.467,1.995,0;6.0725,4.4874,0;3.4641,.995,0;6.94,4.9848,0;5.2079,4.9899,0;-5.194,-2.0088,0;1.735,2.0001,0;-1.7328,-.0038,0;5.202,2.9899,0;4.3345,2.4925,0;-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;2.604,2.9976,0;6.5018,3.2361,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;6.6913,5.4185,0;7.1887,4.5511,0;7.3737,5.2335,0;5.4592,5.4222,0;4.9567,4.5576,0;4.7757,5.2412,0;-5.4446,-1.5761,0;-4.9434,-2.4414,0;-5.6266,-2.2594,0;1.4863,2.4339,0;1.9837,1.5664,0;-1.4822,-.4364,0;-1.9834,.4289,0;4.9533,3.4237,0;5.4508,2.5562,0;4.5833,2.0587,0;4.0858,2.9262,0;-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;
Duplicates	DB14734
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14734.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14734.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14734.sdf