CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02699 (2976)

Formula C₂₀H₂₈O₂

MW 300.44

InChIKey PLIUCYCUYQIBDZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.83

logP 4.6893

PSA 37.3

MR 94.8718

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.39676

PM7_Total_Energy_ev -3424.40161

PM7_Electronic_Energy_ev -25594.52319

PM7_Dipole_Debye 6.19485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.479

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 372.43

PM7_COSMO_Volue_cubic_ang 415.97

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.479

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.6135

PM7_Electronigativity_ev 4.6135

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.7531214913982667

OPENEYE_Name 3-[(1~{E},3~{E},5~{E},7~{E})-9-hydroxy-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one

SMILES C1(=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCO)C)C)C

Canonical_SMILES OC/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)C)C

InChI 1/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3

InChI_3D 1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+

AuxInfo 1/0/N:16,17,15,18,19,6,8,7,5,4,12,9,13,20,10,11,1,2,3,14,22,21/E:(4,5)/rA:50nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s3;s12;s2s13;s1;s10;s11;s14;s14;s9;d3;s20;s4;s5;s6;s7;s8;s9;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:-.8675,-.4975,0;-1.735,0,0;;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;-7.7921,-3.5088,0;.8653,-.5013,0;-8.6574,-4.01,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-6.4934,-3.2569,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-8.0444,-1.9422,0;-7.5456,-1.0754,0;-8.2284,-1.2594,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-8.0427,-3.0761,0;-7.5415,-3.9414,0;-9.0908,-3.7607,0;

Duplicates DB02699

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02699.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02699.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02699.sdf

Formula	C₂₀H₂₈O₂
MW	300.44
InChIKey	PLIUCYCUYQIBDZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.83
logP	4.6893
PSA	37.3
MR	94.8718
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.39676
PM7_Total_Energy_ev	-3424.40161
PM7_Electronic_Energy_ev	-25594.52319
PM7_Dipole_Debye	6.19485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.479
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	372.43
PM7_COSMO_Volue_cubic_ang	415.97
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.479
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.6135
PM7_Electronigativity_ev	4.6135
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.7531214913982667
OPENEYE_Name	3-[(1~{E},3~{E},5~{E},7~{E})-9-hydroxy-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one
SMILES	C1(=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCO)C)C)C
Canonical_SMILES	OC/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)C)C
InChI	1/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3
InChI_3D	1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
AuxInfo	1/0/N:16,17,15,18,19,6,8,7,5,4,12,9,13,20,10,11,1,2,3,14,22,21/E:(4,5)/rA:50nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;w4;;w6;s6;;s5w8;s7w9;s3;s12;s2s13;s1;s10;s11;s14;s14;s9;d3;s20;s4;s5;s6;s7;s8;s9;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:-.8675,-.4975,0;-1.735,0,0;;-2.6003,-.5013,0;-2.5988,-1.5013,0;-5.1962,-2.005,0;-6.0629,-1.5063,0;-4.3309,-1.5038,0;-6.9268,-3.0075,0;-3.4641,-2.0025,0;-6.9282,-2.0075,0;0,1.0052,0;-.8675,1.5129,0;-1.735,1.0052,0;-.8675,-1.4975,0;-3.4627,-3.0025,0;-7.795,-1.5088,0;-2.7195,.8296,0;-2.34,2.6473,0;-7.7921,-3.5088,0;.8653,-.5013,0;-8.6574,-4.01,0;-3.0337,-.2519,0;-2.1655,-1.7506,0;-5.1955,-2.505,0;-6.0637,-1.0063,0;-4.3316,-1.0038,0;-6.4934,-3.2569,0;.1729,1.4744,0;.4922,.9174,0;-1.1896,1.8953,0;-.5454,1.8953,0;-.3675,-1.4975,0;-1.3675,-1.4975,0;-.8675,-1.9975,0;-2.9627,-3.0018,0;-3.9627,-3.0032,0;-3.462,-3.5025,0;-8.0444,-1.9422,0;-7.5456,-1.0754,0;-8.2284,-1.2594,0;-2.8073,1.3218,0;-2.6317,.3374,0;-3.2117,.7418,0;-1.8708,2.8202,0;-2.8092,2.4744,0;-2.5129,3.1165,0;-8.0427,-3.0761,0;-7.5415,-3.9414,0;-9.0908,-3.7607,0;
Duplicates	DB02699
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02699.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02699.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02699.sdf