CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185592 (2527384)

Formula C₁₉H₃₂O₂

MW 292.46

InChIKey QNUDBVCYXVUYNO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.9844

PSA 26.3

MR 90.03

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.49472

PM7_Total_Energy_ev -3357.89769

PM7_Electronic_Energy_ev -26993.02144

PM7_Dipole_Debye 2.44161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev 1.03

PM7_COSMO_Area_square_ang 353.55

PM7_COSMO_Volue_cubic_ang 406.11

PM7_Electron_Affinity_ev -1.03

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 10.111

PM7_Global_Hardness_ev 5.0555

PM7_Global_Softness_ev 0.19780437147660962

PM7_Chemical_Potential_ev -4.0255

PM7_Electronigativity_ev 4.0255

PM7_Back_Donation_Energy_ev -1.263875

PM7_Electrophilicity_ev 1.6026753288497675

OPENEYE_Name [(4~{S})-4-[(1~{S},4~{R},4~{a}~{S},8~{a}~{R})-4,7-dimethyl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalen-1-yl]pentyl] acetate

SMILES C1=C(CCC2C1C(CCC2C)C(C)CCCOC(=O)C)C

Canonical_SMILES CC(=O)OCCC[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C

InChI 1/C19H32O2/c1-13-7-9-17-15(3)8-10-18(19(17)12-13)14(2)6-5-11-21-16(4)20/h12,14-15,17-19H,5-11H2,1-4H3

InChI_3D 1S/C19H32O2/c1-13-7-9-17-15(3)8-10-18(19(17)12-13)14(2)6-5-11-21-16(4)20/h12,14-15,17-19H,5-11H2,1-4H3/t14-,15+,17-,18-,19-/m0/s1

AuxInfo 1/0/N:12,15,14,13,16,17,4,7,5,6,18,1,2,19,11,3,9,10,8,20,21/rA:53cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;s6;s1;s5s8;s6s8;s7s9;s2;s3;s11;;;s16;s16;s10s15s17;d3;s3s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:.8679,-.4978,0;;-.759,-3.4921,0;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;-.9321,-2.5072,0;3.2428,2.2794,0;3.8885,-2.0317,0;1.7133,-2.55,0;2.4797,-1.9077,0;.9469,-3.1923,0;3.2461,-1.2653,0;-1.5255,-4.1344,0;.1804,-3.8347,0;.8677,-.9978,0;-.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;-.4397,-2.4207,0;-1.4246,-2.5937,0;-1.0186,-2.0147,0;3.6263,1.9586,0;2.8593,2.6002,0;3.5636,2.6629,0;4.2717,-1.7106,0;3.5053,-2.3529,0;4.2096,-2.415,0;2.0345,-2.9332,0;1.3921,-2.1668,0;2.1585,-1.5244,0;2.8009,-2.2909,0;1.268,-3.5755,0;.6257,-2.8091,0;3.6293,-.9442,0;

Duplicates CHEMBL5185592

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185592.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185592.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185592.sdf

Formula	C₁₉H₃₂O₂
MW	292.46
InChIKey	QNUDBVCYXVUYNO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.9844
PSA	26.3
MR	90.03
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.49472
PM7_Total_Energy_ev	-3357.89769
PM7_Electronic_Energy_ev	-26993.02144
PM7_Dipole_Debye	2.44161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	1.03
PM7_COSMO_Area_square_ang	353.55
PM7_COSMO_Volue_cubic_ang	406.11
PM7_Electron_Affinity_ev	-1.03
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	10.111
PM7_Global_Hardness_ev	5.0555
PM7_Global_Softness_ev	0.19780437147660962
PM7_Chemical_Potential_ev	-4.0255
PM7_Electronigativity_ev	4.0255
PM7_Back_Donation_Energy_ev	-1.263875
PM7_Electrophilicity_ev	1.6026753288497675
OPENEYE_Name	[(4~{S})-4-[(1~{S},4~{R},4~{a}~{S},8~{a}~{R})-4,7-dimethyl-1,2,3,4,4~{a},5,6,8~{a}-octahydronaphthalen-1-yl]pentyl] acetate
SMILES	C1=C(CCC2C1C(CCC2C)C(C)CCCOC(=O)C)C
Canonical_SMILES	CC(=O)OCCC[C@@H]([C@@H]1CC[C@H]([C@H]2[C@@H]1C=C(C)CC2)C)C
InChI	1/C19H32O2/c1-13-7-9-17-15(3)8-10-18(19(17)12-13)14(2)6-5-11-21-16(4)20/h12,14-15,17-19H,5-11H2,1-4H3
InChI_3D	1S/C19H32O2/c1-13-7-9-17-15(3)8-10-18(19(17)12-13)14(2)6-5-11-21-16(4)20/h12,14-15,17-19H,5-11H2,1-4H3/t14-,15+,17-,18-,19-/m0/s1
AuxInfo	1/0/N:12,15,14,13,16,17,4,7,5,6,18,1,2,19,11,3,9,10,8,20,21/rA:53cCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s4;;s6;s1;s5s8;s6s8;s7s9;s2;s3;s11;;;s16;s16;s10s15s17;d3;s3s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:.8679,-.4978,0;;-.759,-3.4921,0;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;-.9321,-2.5072,0;3.2428,2.2794,0;3.8885,-2.0317,0;1.7133,-2.55,0;2.4797,-1.9077,0;.9469,-3.1923,0;3.2461,-1.2653,0;-1.5255,-4.1344,0;.1804,-3.8347,0;.8677,-.9978,0;-.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;-.4397,-2.4207,0;-1.4246,-2.5937,0;-1.0186,-2.0147,0;3.6263,1.9586,0;2.8593,2.6002,0;3.5636,2.6629,0;4.2717,-1.7106,0;3.5053,-2.3529,0;4.2096,-2.415,0;2.0345,-2.9332,0;1.3921,-2.1668,0;2.1585,-1.5244,0;2.8009,-2.2909,0;1.268,-3.5755,0;.6257,-2.8091,0;3.6293,-.9442,0;
Duplicates	CHEMBL5185592
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185592.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185592.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185592.sdf