CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02914 (3191)

Formula C₂₀H₂₈

MW 268.44

InChIKey FWNRILWHNGFAIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 7.1

logP 6.3139

PSA 0

MR 93.036

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.9788

PM7_Total_Energy_ev -2833.208

PM7_Electronic_Energy_ev -22031.85328

PM7_Dipole_Debye 0.35306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev -0.471

PM7_COSMO_Area_square_ang 351.84

PM7_COSMO_Volue_cubic_ang 395.66

PM7_Electron_Affinity_ev 0.471

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -4.2905

PM7_Electronigativity_ev 4.2905

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 2.4097905812279095

OPENEYE_Name (6~{E})-6-[(2~{E},4~{E},6~{E})-3,7-dimethylnona-2,4,6,8-tetraenylidene]-1,5,5-trimethyl-cyclohexene

SMILES C1=C(C(=CC=C(C=CC=C(C=C)C)C)C(CC1)(C)C)C

Canonical_SMILES C=C/C(=C/C=C/C(=C/C=C1/C(=CCCC1(C)C)C)/C)/C

InChI 1/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3

InChI_3D 1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-

AuxInfo 1/0/N:4,17,18,16,19,20,6,8,13,10,9,1,7,5,14,11,12,2,3,15/E:(5,6)/rA:48nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w3;d4;s5;;w8;s8;s6w10;w7s9;s1;s13;s3s14;s2;s11;s12;s15;s15;s1;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;.8675,-.4975,0;1.735,0,0;7.7921,-3.5088,0;2.6003,-.5013,0;6.9268,-3.0075,0;2.5988,-1.5013,0;5.1962,-2.005,0;4.3309,-1.5038,0;5.1947,-3.005,0;6.06,-3.5063,0;3.4641,-2.0025,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-2.2475,0;6.0586,-4.5063,0;3.4627,-3.0025,0;2.34,2.6473,0;2.7195,.8296,0;-.4326,-.2506,0;8.2255,-3.2594,0;7.7914,-4.0088,0;3.0337,-.2519,0;6.9275,-2.5075,0;2.1655,-1.7506,0;5.6296,-1.7557,0;4.3316,-1.0038,0;4.7614,-3.2544,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;5.5586,-4.5056,0;6.5586,-4.507,0;6.0579,-5.0063,0;3.9627,-3.0032,0;2.9627,-3.0018,0;3.462,-3.5025,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;2.8073,1.3218,0;3.2117,.7418,0;2.6317,.3374,0;

Duplicates DB02914

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02914.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02914.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02914.sdf

Formula	C₂₀H₂₈
MW	268.44
InChIKey	FWNRILWHNGFAIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	7.1
logP	6.3139
PSA	0
MR	93.036
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.9788
PM7_Total_Energy_ev	-2833.208
PM7_Electronic_Energy_ev	-22031.85328
PM7_Dipole_Debye	0.35306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	-0.471
PM7_COSMO_Area_square_ang	351.84
PM7_COSMO_Volue_cubic_ang	395.66
PM7_Electron_Affinity_ev	0.471
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-4.2905
PM7_Electronigativity_ev	4.2905
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	2.4097905812279095
OPENEYE_Name	(6~{E})-6-[(2~{E},4~{E},6~{E})-3,7-dimethylnona-2,4,6,8-tetraenylidene]-1,5,5-trimethyl-cyclohexene
SMILES	C1=C(C(=CC=C(C=CC=C(C=C)C)C)C(CC1)(C)C)C
Canonical_SMILES	C=C/C(=C/C=C/C(=C/C=C1/C(=CCCC1(C)C)C)/C)/C
InChI	1/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3
InChI_3D	1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-
AuxInfo	1/0/N:4,17,18,16,19,20,6,8,13,10,9,1,7,5,14,11,12,2,3,15/E:(5,6)/rA:48nCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w3;d4;s5;;w8;s8;s6w10;w7s9;s1;s13;s3s14;s2;s11;s12;s15;s15;s1;s4;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;.8675,-.4975,0;1.735,0,0;7.7921,-3.5088,0;2.6003,-.5013,0;6.9268,-3.0075,0;2.5988,-1.5013,0;5.1962,-2.005,0;4.3309,-1.5038,0;5.1947,-3.005,0;6.06,-3.5063,0;3.4641,-2.0025,0;0,1.0052,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-2.2475,0;6.0586,-4.5063,0;3.4627,-3.0025,0;2.34,2.6473,0;2.7195,.8296,0;-.4326,-.2506,0;8.2255,-3.2594,0;7.7914,-4.0088,0;3.0337,-.2519,0;6.9275,-2.5075,0;2.1655,-1.7506,0;5.6296,-1.7557,0;4.3316,-1.0038,0;4.7614,-3.2544,0;-.4922,.9174,0;-.1729,1.4744,0;.5454,1.8953,0;1.1896,1.8953,0;1.3675,-2.2475,0;.3675,-2.2475,0;.8675,-2.7475,0;5.5586,-4.5056,0;6.5586,-4.507,0;6.0579,-5.0063,0;3.9627,-3.0032,0;2.9627,-3.0018,0;3.462,-3.5025,0;1.8708,2.8202,0;2.8092,2.4744,0;2.5129,3.1165,0;2.8073,1.3218,0;3.2117,.7418,0;2.6317,.3374,0;
Duplicates	DB02914
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02914.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02914.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02914.sdf