CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48326 (13949)

Formula C₁₇H₂₈O

MW 248.41

InChIKey NFXJQOBAEPGJFX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

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 0

XLogP3 0

XLogP 3.35

logP 4.3117

PSA 20.23

MR 77.3988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.72881

PM7_Total_Energy_ev -2761.93539

PM7_Electronic_Energy_ev -23377.80191

PM7_Dipole_Debye 1.91276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev 1.598

PM7_COSMO_Area_square_ang 271.12

PM7_COSMO_Volue_cubic_ang 346.87

PM7_Electron_Affinity_ev -1.598

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 10.306

PM7_Global_Hardness_ev 5.153

PM7_Global_Softness_ev 0.19406171162429653

PM7_Chemical_Potential_ev -3.555

PM7_Electronigativity_ev 3.555

PM7_Back_Donation_Energy_ev -1.28825

PM7_Electrophilicity_ev 1.226278381525325

OPENEYE_Name 2-[(1~{R},8~{S})-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.0^{1,6}]undec-5-enyl]ethanol

SMILES C12=C(CCC(C13CCC(C3)C2(C)C)(C)C)CCO

Canonical_SMILES OCCC1=C2C(C)(C)[C@@H]3C[C@@]2(C(CC1)(C)C)CC3

InChI 1/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h13,18H,5-11H2,1-4H3

InChI_3D 1S/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h13,18H,5-11H2,1-4H3/t13-,17-/m0/s1

AuxInfo 1/0/N:14,15,12,13,3,5,16,4,6,17,7,2,8,1,11,10,9,18/E:(1,2)(3,4)/rA:46cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;;s5s7;s1s6s7;s1s8;s4s9;s10;s10;s11;s11;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:.8703,1.5627,0;-.0131,1.0343,0;;.9044,-.5037,0;2.6387,2.5872,0;2.6387,1.5627,0;2.1886,2.0647,0;1.7545,3.1047,0;1.7748,1.0591,0;.8703,2.5872,0;1.7956,.0269,0;-.1142,2.4116,0;.2653,4.2293,0;3.5133,.3616,0;2.4198,-1.608,0;-1.5408,1.8879,0;-2.4138,2.3757,0;-3.2867,2.8635,0;-.1642,-.4723,0;-.4935,.0801,0;1.2312,-.8822,0;.5887,-.8914,0;2.8116,3.0564,0;3.1309,2.4994,0;3.131,1.6502,0;2.811,1.0933,0;2.5845,2.3701,0;2.586,1.7613,0;1.7545,3.6047,0;-.0264,1.9194,0;-.202,2.9038,0;-.6064,2.3238,0;-.2039,4.0564,0;.7344,4.4022,0;.0924,4.6985,0;3.6089,-.1292,0;3.4177,.8524,0;4.0041,.4572,0;2.8869,-1.4296,0;1.9527,-1.7863,0;2.5982,-2.0751,0;-1.7847,1.4514,0;-1.2969,2.3244,0;-2.6577,1.9392,0;-2.1699,2.8122,0;-3.7162,2.6074,0;

Duplicates ChEBI48326

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48326.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48326.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48326.sdf

Formula	C₁₇H₂₈O
MW	248.41
InChIKey	NFXJQOBAEPGJFX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
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	0
XLogP3	0
XLogP	3.35
logP	4.3117
PSA	20.23
MR	77.3988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.72881
PM7_Total_Energy_ev	-2761.93539
PM7_Electronic_Energy_ev	-23377.80191
PM7_Dipole_Debye	1.91276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	1.598
PM7_COSMO_Area_square_ang	271.12
PM7_COSMO_Volue_cubic_ang	346.87
PM7_Electron_Affinity_ev	-1.598
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	10.306
PM7_Global_Hardness_ev	5.153
PM7_Global_Softness_ev	0.19406171162429653
PM7_Chemical_Potential_ev	-3.555
PM7_Electronigativity_ev	3.555
PM7_Back_Donation_Energy_ev	-1.28825
PM7_Electrophilicity_ev	1.226278381525325
OPENEYE_Name	2-[(1~{R},8~{S})-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.0^{1,6}]undec-5-enyl]ethanol
SMILES	C12=C(CCC(C13CCC(C3)C2(C)C)(C)C)CCO
Canonical_SMILES	OCCC1=C2C(C)(C)[C@@H]3C[C@@]2(C(CC1)(C)C)CC3
InChI	1/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h13,18H,5-11H2,1-4H3
InChI_3D	1S/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h13,18H,5-11H2,1-4H3/t13-,17-/m0/s1
AuxInfo	1/0/N:14,15,12,13,3,5,16,4,6,17,7,2,8,1,11,10,9,18/E:(1,2)(3,4)/rA:46cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s3;;s5;;s5s7;s1s6s7;s1s8;s4s9;s10;s10;s11;s11;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:.8703,1.5627,0;-.0131,1.0343,0;;.9044,-.5037,0;2.6387,2.5872,0;2.6387,1.5627,0;2.1886,2.0647,0;1.7545,3.1047,0;1.7748,1.0591,0;.8703,2.5872,0;1.7956,.0269,0;-.1142,2.4116,0;.2653,4.2293,0;3.5133,.3616,0;2.4198,-1.608,0;-1.5408,1.8879,0;-2.4138,2.3757,0;-3.2867,2.8635,0;-.1642,-.4723,0;-.4935,.0801,0;1.2312,-.8822,0;.5887,-.8914,0;2.8116,3.0564,0;3.1309,2.4994,0;3.131,1.6502,0;2.811,1.0933,0;2.5845,2.3701,0;2.586,1.7613,0;1.7545,3.6047,0;-.0264,1.9194,0;-.202,2.9038,0;-.6064,2.3238,0;-.2039,4.0564,0;.7344,4.4022,0;.0924,4.6985,0;3.6089,-.1292,0;3.4177,.8524,0;4.0041,.4572,0;2.8869,-1.4296,0;1.9527,-1.7863,0;2.5982,-2.0751,0;-1.7847,1.4514,0;-1.2969,2.3244,0;-2.6577,1.9392,0;-2.1699,2.8122,0;-3.7162,2.6074,0;
Duplicates	ChEBI48326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48326.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48326.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48326.sdf