CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193342 (106692)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey YEHZXAFZUPRJBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.3713

PSA 40.46

MR 92.8056

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.55209

PM7_Total_Energy_ev -3479.39773

PM7_Electronic_Energy_ev -31540.05865

PM7_Dipole_Debye 3.48579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.657

PM7_LUMO_Energy_ev 0.595

PM7_COSMO_Area_square_ang 319.73

PM7_COSMO_Volue_cubic_ang 414.16

PM7_Electron_Affinity_ev -0.595

PM7_Ionization_Energy_ev 8.657

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -4.031

PM7_Electronigativity_ev 4.031

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 1.756264699524427

OPENEYE_Name (5~{a}~{R},8~{S},9~{a}~{R},10~{a}~{R})-3-isopropyl-5~{a},10~{a}-dimethyl-9-methylene-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-8,9~{a}-diol

SMILES C12=C(CCC1(CC3(C(=C)C(CCC3(CC2)C)O)O)C)C(C)C

Canonical_SMILES CC(C1=C2CC[C@]3([C@@](C[C@]2(CC1)C)(O)C(=C)[C@H](CC3)O)C)C

InChI 1/C20H32O2/c1-13(2)15-6-9-18(4)12-20(22)14(3)17(21)8-11-19(20,5)10-7-16(15)18/h13,17,21-22H,3,6-12H2,1-2,4-5H3

InChI_3D 1S/C20H32O2/c1-13(2)15-6-9-18(4)12-20(22)14(3)17(21)8-11-19(20,5)10-7-16(15)18/h13,17,21-22H,3,6-12H2,1-2,4-5H3/t17-,18+,19+,20-/m0/s1

AuxInfo 1/0/N:18,19,4,16,17,6,5,9,8,7,10,11,20,3,2,1,12,13,15,14,21,22/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s5;s6;;s9;;s3s9;s1s8s11;s3s11;s7s10s14;s13;s15;;;s2s18s19;s12;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;-.309,-.9511,0;2.2272,2.3201,0;3.8039,1.5608,0;-.6235,.7818,0;.5,-1.5388,0;-.401,1.7568,0;1.309,-.9511,0;1.2515,3.7512,0;.4253,3.1878,0;1.6235,.7818,0;2.1525,3.3173,0;1,0,0;1.401,1.7568,0;.5,2.1906,0;.5661,.901,0;-1.0155,3.0656,0;-2.9244,-1.8009,0;-1.6643,-2.4429,0;-1.9734,-1.4918,0;2.6264,5.0019,0;1.3262,2.754,0;4.217,1.8424,0;3.8413,1.0622,0;-.9352,.3909,0;-1.074,.9988,0;.8346,-1.9104,0;.1654,-1.9104,0;-.901,1.7568,0;-.5122,2.2442,0;1.7658,-.7477,0;1.559,-1.3841,0;.9024,4.1091,0;1.5434,4.1571,0;-.0593,3.0645,0;.2196,3.6436,0;2.074,.9988,0;1.9352,.3909,0;2.65,3.2675,0;.1156,.684,0;.3492,1.3515,0;1.0166,1.1179,0;-1.2655,2.6326,0;-.7655,3.4987,0;-1.4486,3.3156,0;-3.0789,-1.3253,0;-3.4,-1.9554,0;-2.7699,-2.2764,0;-2.1399,-2.5974,0;-1.1888,-2.2884,0;-1.5098,-2.9184,0;-2.1279,-1.0163,0;3.111,5.1253,0;1.7394,3.0356,0;

Duplicates ChEBI193342

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193342.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193342.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193342.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	YEHZXAFZUPRJBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.3713
PSA	40.46
MR	92.8056
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.55209
PM7_Total_Energy_ev	-3479.39773
PM7_Electronic_Energy_ev	-31540.05865
PM7_Dipole_Debye	3.48579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.657
PM7_LUMO_Energy_ev	0.595
PM7_COSMO_Area_square_ang	319.73
PM7_COSMO_Volue_cubic_ang	414.16
PM7_Electron_Affinity_ev	-0.595
PM7_Ionization_Energy_ev	8.657
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-4.031
PM7_Electronigativity_ev	4.031
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	1.756264699524427
OPENEYE_Name	(5~{a}~{R},8~{S},9~{a}~{R},10~{a}~{R})-3-isopropyl-5~{a},10~{a}-dimethyl-9-methylene-1,2,4,5,6,7,8,10-octahydrobenzo[f]azulene-8,9~{a}-diol
SMILES	C12=C(CCC1(CC3(C(=C)C(CCC3(CC2)C)O)O)C)C(C)C
Canonical_SMILES	CC(C1=C2CC[C@]3([C@@](C[C@]2(CC1)C)(O)C(=C)[C@H](CC3)O)C)C
InChI	1/C20H32O2/c1-13(2)15-6-9-18(4)12-20(22)14(3)17(21)8-11-19(20,5)10-7-16(15)18/h13,17,21-22H,3,6-12H2,1-2,4-5H3
InChI_3D	1S/C20H32O2/c1-13(2)15-6-9-18(4)12-20(22)14(3)17(21)8-11-19(20,5)10-7-16(15)18/h13,17,21-22H,3,6-12H2,1-2,4-5H3/t17-,18+,19+,20-/m0/s1
AuxInfo	1/0/N:18,19,4,16,17,6,5,9,8,7,10,11,20,3,2,1,12,13,15,14,21,22/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s5;s6;;s9;;s3s9;s1s8s11;s3s11;s7s10s14;s13;s15;;;s2s18s19;s12;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;/rC:;-.309,-.9511,0;2.2272,2.3201,0;3.8039,1.5608,0;-.6235,.7818,0;.5,-1.5388,0;-.401,1.7568,0;1.309,-.9511,0;1.2515,3.7512,0;.4253,3.1878,0;1.6235,.7818,0;2.1525,3.3173,0;1,0,0;1.401,1.7568,0;.5,2.1906,0;.5661,.901,0;-1.0155,3.0656,0;-2.9244,-1.8009,0;-1.6643,-2.4429,0;-1.9734,-1.4918,0;2.6264,5.0019,0;1.3262,2.754,0;4.217,1.8424,0;3.8413,1.0622,0;-.9352,.3909,0;-1.074,.9988,0;.8346,-1.9104,0;.1654,-1.9104,0;-.901,1.7568,0;-.5122,2.2442,0;1.7658,-.7477,0;1.559,-1.3841,0;.9024,4.1091,0;1.5434,4.1571,0;-.0593,3.0645,0;.2196,3.6436,0;2.074,.9988,0;1.9352,.3909,0;2.65,3.2675,0;.1156,.684,0;.3492,1.3515,0;1.0166,1.1179,0;-1.2655,2.6326,0;-.7655,3.4987,0;-1.4486,3.3156,0;-3.0789,-1.3253,0;-3.4,-1.9554,0;-2.7699,-2.2764,0;-2.1399,-2.5974,0;-1.1888,-2.2884,0;-1.5098,-2.9184,0;-2.1279,-1.0163,0;3.111,5.1253,0;1.7394,3.0356,0;
Duplicates	ChEBI193342
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193342.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193342.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193342.sdf