CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182426_s0 (97544)

Formula C₂₀H₃₂O

MW 288.47

InChIKey CIGQQQTZOIDQQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 4.9478

PSA 20.23

MR 89.4458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.33811

PM7_Total_Energy_ev -3184.19335

PM7_Electronic_Energy_ev -29167.56756

PM7_Dipole_Debye 1.44829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev 1.221

PM7_COSMO_Area_square_ang 303.72

PM7_COSMO_Volue_cubic_ang 389.34

PM7_Electron_Affinity_ev -1.221

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 10.637

PM7_Global_Hardness_ev 5.3185

PM7_Global_Softness_ev 0.18802293879853343

PM7_Chemical_Potential_ev -4.0975

PM7_Electronigativity_ev 4.0975

PM7_Back_Donation_Energy_ev -1.329625

PM7_Electrophilicity_ev 1.5784061530506721

OPENEYE_Name [(1~{R},4~{R},5~{S},9~{R},10~{R},13~{S})-5,9,13-trimethyl-5-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-enyl]methanol

SMILES C1=CC2(CCC3C1(C2)CCC4C3(CCCC4(C)CO)C)C

Canonical_SMILES OC[C@@]1(C)CCC[C@]2([C@H]1CC[C@]13[C@@H]2CC[C@@](C3)(C=C1)C)C

InChI 1/C20H32O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h11-12,15-16,21H,4-10,13-14H2,1-3H3

InChI_3D 1S/C20H32O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h11-12,15-16,21H,4-10,13-14H2,1-3H3/t15-,16+,17+,18+,19-,20-/m0/s1

AuxInfo 1/0/N:17,19,18,3,5,4,9,8,7,6,2,1,10,20,12,11,14,16,15,13,21/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s3;s3;;s5;s4;s1s6s10s11;s2s7s10;s8s11s12;s9s12;s14;s15;s16;s16;s20;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;.511,.8811,0;-2.531,.8878,0;-1.0199,3.5012,0;-3.0338,1.7642,0;-1.5199,4.3728,0;.0042,1.767,0;;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,2.6351,0;-2.5255,4.3728,0;-1.0115,1.7642,0;-1.0179,.0049,0;-2.8436,6.0936,0;-.5112,.8983,0;-.7207,-1.7197,0;-2.6641,-.5888,0;-3.6048,-.928,0;-3.889,2.725,0;-3.8814,4.2956,0;.8951,1.2012,0;.8932,.5587,0;-2.4461,.3951,0;-3.0014,.7184,0;-.6363,3.8219,0;-.6372,3.1795,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.0829,2.2594,0;.4743,1.9372,0;.4693,-.1724,0;-.0887,-.4921,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.7712,1.317,0;-3.3353,6.0028,0;-2.3519,6.1845,0;-2.9345,6.5853,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-.228,-1.6348,0;-1.2135,-1.8046,0;-.6358,-2.2124,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.6931,-1.4201,0;

Duplicates ChEBI182426_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182426_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182426_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182426_s0.sdf

Formula	C₂₀H₃₂O
MW	288.47
InChIKey	CIGQQQTZOIDQQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	4.9478
PSA	20.23
MR	89.4458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.33811
PM7_Total_Energy_ev	-3184.19335
PM7_Electronic_Energy_ev	-29167.56756
PM7_Dipole_Debye	1.44829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	1.221
PM7_COSMO_Area_square_ang	303.72
PM7_COSMO_Volue_cubic_ang	389.34
PM7_Electron_Affinity_ev	-1.221
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	10.637
PM7_Global_Hardness_ev	5.3185
PM7_Global_Softness_ev	0.18802293879853343
PM7_Chemical_Potential_ev	-4.0975
PM7_Electronigativity_ev	4.0975
PM7_Back_Donation_Energy_ev	-1.329625
PM7_Electrophilicity_ev	1.5784061530506721
OPENEYE_Name	[(1~{R},4~{R},5~{S},9~{R},10~{R},13~{S})-5,9,13-trimethyl-5-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadec-14-enyl]methanol
SMILES	C1=CC2(CCC3C1(C2)CCC4C3(CCCC4(C)CO)C)C
Canonical_SMILES	OC[C@@]1(C)CCC[C@]2([C@H]1CC[C@]13[C@@H]2CC[C@@](C3)(C=C1)C)C
InChI	1/C20H32O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h11-12,15-16,21H,4-10,13-14H2,1-3H3
InChI_3D	1S/C20H32O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h11-12,15-16,21H,4-10,13-14H2,1-3H3/t15-,16+,17+,18+,19-,20-/m0/s1
AuxInfo	1/0/N:17,19,18,3,5,4,9,8,7,6,2,1,10,20,12,11,14,16,15,13,21/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s4;s5;s3;s3;;s5;s4;s1s6s10s11;s2s7s10;s8s11s12;s9s12;s14;s15;s16;s16;s20;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:-3.4752,3.0056,0;-3.4702,4.0112,0;.511,.8811,0;-2.531,.8878,0;-1.0199,3.5012,0;-3.0338,1.7642,0;-1.5199,4.3728,0;.0042,1.767,0;;-1.9252,3.4445,0;-1.5199,2.6351,0;-1.5226,.8832,0;-2.531,2.6351,0;-2.5255,4.3728,0;-1.0115,1.7642,0;-1.0179,.0049,0;-2.8436,6.0936,0;-.5112,.8983,0;-.7207,-1.7197,0;-2.6641,-.5888,0;-3.6048,-.928,0;-3.889,2.725,0;-3.8814,4.2956,0;.8951,1.2012,0;.8932,.5587,0;-2.4461,.3951,0;-3.0014,.7184,0;-.6363,3.8219,0;-.6372,3.1795,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.0829,2.2594,0;.4743,1.9372,0;.4693,-.1724,0;-.0887,-.4921,0;-1.5403,3.7636,0;-1.563,3.0998,0;-1.7689,2.2015,0;-1.7712,1.317,0;-3.3353,6.0028,0;-2.3519,6.1845,0;-2.9345,6.5853,0;-.0783,1.1485,0;-.9441,.6482,0;-.2611,.4654,0;-.228,-1.6348,0;-1.2135,-1.8046,0;-.6358,-2.2124,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.6931,-1.4201,0;
Duplicates	ChEBI182426_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182426_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182426_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182426_s0.sdf