CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195453 (2538173)

Formula C₁₈H₃₀O

MW 262.43

InChIKey WFRBYQFVHYVCIL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 5.1913

PSA 9.23

MR 84.549

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.04411

PM7_Total_Energy_ev -2911.41564

PM7_Electronic_Energy_ev -23288.85617

PM7_Dipole_Debye 1.8404

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev 1.277

PM7_COSMO_Area_square_ang 324.11

PM7_COSMO_Volue_cubic_ang 374.42

PM7_Electron_Affinity_ev -1.277

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 10.209

PM7_Global_Hardness_ev 5.1045

PM7_Global_Softness_ev 0.19590557351356647

PM7_Chemical_Potential_ev -3.8275

PM7_Electronigativity_ev 3.8275

PM7_Back_Donation_Energy_ev -1.276125

PM7_Electrophilicity_ev 1.4349844499951023

OPENEYE_Name (1~{S},4~{R},4~{a}~{S},8~{a}~{S})-1-[(~{E},1~{S})-4-methoxy-1-methyl-but-3-enyl]-4,7-dimethyl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalene

SMILES C1=C(CCC2C1C(CCC2C)C(C)CC=COC)C

Canonical_SMILES CO/C=C/C[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C

InChI 1/C18H30O/c1-13-7-9-16-15(3)8-10-17(18(16)12-13)14(2)6-5-11-19-4/h5,11-12,14-18H,6-10H2,1-4H3

InChI_3D 1S/C18H30O/c1-13-7-9-16-15(3)8-10-17(18(16)12-13)14(2)6-5-11-19-4/h5,11-12,14-18H,6-10H2,1-4H3/b11-5+/t14-,15+,16-,17-,18-/m0/s1

AuxInfo 1/0/N:13,15,14,16,3,17,5,8,6,7,4,1,2,18,12,10,11,9,19/rA:49cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;s5;;s7;s1;s6s9;s7s9;s8s10;s2;s12;;;s3;s11s15s17;s4s16;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:.8679,-.4978,0;;5.0126,-3.373,0;4.67,-4.3125,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;3.2428,2.2794,0;2.9615,-2.4825,0;4.9698,-6.0184,0;4.3702,-2.6066,0;3.7279,-1.8401,0;5.3123,-5.0789,0;.8677,-.9978,0;5.505,-3.2864,0;4.1775,-4.399,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.3044,.2505,0;2.1697,.7573,0;2.2825,-.882,0;2.2783,1.8942,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.6263,1.9586,0;2.8593,2.6002,0;3.5636,2.6629,0;2.6403,-2.0993,0;3.2826,-2.8657,0;2.5783,-2.8036,0;5.4395,-6.1897,0;4.5,-5.8471,0;4.7985,-6.4881,0;4.7534,-2.2854,0;3.987,-2.9277,0;4.1111,-1.519,0;

Duplicates CHEMBL5195453

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195453.sdf

Formula	C₁₈H₃₀O
MW	262.43
InChIKey	WFRBYQFVHYVCIL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	5.1913
PSA	9.23
MR	84.549
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.04411
PM7_Total_Energy_ev	-2911.41564
PM7_Electronic_Energy_ev	-23288.85617
PM7_Dipole_Debye	1.8404
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	1.277
PM7_COSMO_Area_square_ang	324.11
PM7_COSMO_Volue_cubic_ang	374.42
PM7_Electron_Affinity_ev	-1.277
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	10.209
PM7_Global_Hardness_ev	5.1045
PM7_Global_Softness_ev	0.19590557351356647
PM7_Chemical_Potential_ev	-3.8275
PM7_Electronigativity_ev	3.8275
PM7_Back_Donation_Energy_ev	-1.276125
PM7_Electrophilicity_ev	1.4349844499951023
OPENEYE_Name	(1~{S},4~{R},4~{a}~{S},8~{a}~{S})-1-[(~{E},1~{S})-4-methoxy-1-methyl-but-3-enyl]-4,7-dimethyl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalene
SMILES	C1=C(CCC2C1C(CCC2C)C(C)CC=COC)C
Canonical_SMILES	CO/C=C/C[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C
InChI	1/C18H30O/c1-13-7-9-16-15(3)8-10-17(18(16)12-13)14(2)6-5-11-19-4/h5,11-12,14-18H,6-10H2,1-4H3
InChI_3D	1S/C18H30O/c1-13-7-9-16-15(3)8-10-17(18(16)12-13)14(2)6-5-11-19-4/h5,11-12,14-18H,6-10H2,1-4H3/b11-5+/t14-,15+,16-,17-,18-/m0/s1
AuxInfo	1/0/N:13,15,14,16,3,17,5,8,6,7,4,1,2,18,12,10,11,9,19/rA:49cCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s2;s5;;s7;s1;s6s9;s7s9;s8s10;s2;s12;;;s3;s11s15s17;s4s16;s1;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;/rC:.8679,-.4978,0;;5.0126,-3.373,0;4.67,-4.3125,0;0,1.0057,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8653,-.5012,0;3.2428,2.2794,0;2.9615,-2.4825,0;4.9698,-6.0184,0;4.3702,-2.6066,0;3.7279,-1.8401,0;5.3123,-5.0789,0;.8677,-.9978,0;5.505,-3.2864,0;4.1775,-4.399,0;-.4922,.9179,0;-.1728,1.4749,0;.5458,1.8959,0;1.19,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;1.3044,.2505,0;2.1697,.7573,0;2.2825,-.882,0;2.2783,1.8942,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;3.6263,1.9586,0;2.8593,2.6002,0;3.5636,2.6629,0;2.6403,-2.0993,0;3.2826,-2.8657,0;2.5783,-2.8036,0;5.4395,-6.1897,0;4.5,-5.8471,0;4.7985,-6.4881,0;4.7534,-2.2854,0;3.987,-2.9277,0;4.1111,-1.519,0;
Duplicates	CHEMBL5195453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195453.sdf