CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48323 (13948)

Formula C₁₇H₂₈O

MW 248.41

InChIKey FGNGZCVKAOROFW-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 3

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 3.66

logP 4.1676

PSA 20.23

MR 77.3988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.92601

PM7_Total_Energy_ev -2761.85629

PM7_Electronic_Energy_ev -23338.5216

PM7_Dipole_Debye 1.94926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev 1.517

PM7_COSMO_Area_square_ang 272.84

PM7_COSMO_Volue_cubic_ang 347.65

PM7_Electron_Affinity_ev -1.517

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 10.463

PM7_Global_Hardness_ev 5.2315

PM7_Global_Softness_ev 0.19114976584153684

PM7_Chemical_Potential_ev -3.7145

PM7_Electronigativity_ev 3.7145

PM7_Back_Donation_Energy_ev -1.307875

PM7_Electrophilicity_ev 1.3186954267418523

OPENEYE_Name 2-[(1~{S},6~{S},8~{S})-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.0^{1,6}]undec-4-enyl]ethanol

SMILES C1=C(C2C3(CCC(C3)C2(C)C)C(C1)(C)C)CCO

Canonical_SMILES OCCC1=CCC([C@@]23[C@H]1C(C)(C)[C@H](C3)CC2)(C)C

InChI 1/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h5,13-14,18H,6-11H2,1-4H3

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/h5,13-14,18H,6-11H2,1-4H3/t13-,14+,17-/m0/s1

AuxInfo 1/0/N:12,13,14,15,1,4,16,3,5,17,6,2,8,7,10,11,9,18/E:(1,2)(3,4)/rA:46cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2;s4s6;s5s6s7;s3s9;s7s8;s10;s10;s11;s11;s2;s16;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:;-.0131,1.0343,0;.9044,-.5037,0;2.6387,2.5872,0;2.6387,1.5627,0;2.1886,2.0647,0;.8703,1.5627,0;1.7545,3.1047,0;1.7748,1.0591,0;1.7956,.0269,0;.8703,2.5872,0;3.5133,.3616,0;2.4198,-1.608,0;-.1142,2.4116,0;.2653,4.2293,0;-1.5408,1.8879,0;-2.4138,2.3757,0;-3.2867,2.8635,0;-.4295,-.2561,0;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;.4354,1.8093,0;1.7545,3.6047,0;3.4177,.8524,0;3.6089,-.1292,0;4.0041,.4572,0;2.8869,-1.4296,0;2.5982,-2.0751,0;1.9527,-1.7863,0;-.202,2.9038,0;-.0264,1.9194,0;-.6064,2.3238,0;-.2039,4.0564,0;.7344,4.4022,0;.0924,4.6985,0;-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 ChEBI48323

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48323.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48323.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48323.sdf

Formula	C₁₇H₂₈O
MW	248.41
InChIKey	FGNGZCVKAOROFW-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	3
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	3.66
logP	4.1676
PSA	20.23
MR	77.3988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.92601
PM7_Total_Energy_ev	-2761.85629
PM7_Electronic_Energy_ev	-23338.5216
PM7_Dipole_Debye	1.94926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	1.517
PM7_COSMO_Area_square_ang	272.84
PM7_COSMO_Volue_cubic_ang	347.65
PM7_Electron_Affinity_ev	-1.517
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	10.463
PM7_Global_Hardness_ev	5.2315
PM7_Global_Softness_ev	0.19114976584153684
PM7_Chemical_Potential_ev	-3.7145
PM7_Electronigativity_ev	3.7145
PM7_Back_Donation_Energy_ev	-1.307875
PM7_Electrophilicity_ev	1.3186954267418523
OPENEYE_Name	2-[(1~{S},6~{S},8~{S})-2,2,7,7-tetramethyl-5-tricyclo[6.2.1.0^{1,6}]undec-4-enyl]ethanol
SMILES	C1=C(C2C3(CCC(C3)C2(C)C)C(C1)(C)C)CCO
Canonical_SMILES	OCCC1=CCC([C@@]23[C@H]1C(C)(C)[C@H](C3)CC2)(C)C
InChI	1/C17H28O/c1-15(2)8-5-12(7-10-18)14-16(3,4)13-6-9-17(14,15)11-13/h5,13-14,18H,6-11H2,1-4H3
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/h5,13-14,18H,6-11H2,1-4H3/t13-,14+,17-/m0/s1
AuxInfo	1/0/N:12,13,14,15,1,4,16,3,5,17,6,2,8,7,10,11,9,18/E:(1,2)(3,4)/rA:46cCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2;s4s6;s5s6s7;s3s9;s7s8;s10;s10;s11;s11;s2;s16;s17;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:;-.0131,1.0343,0;.9044,-.5037,0;2.6387,2.5872,0;2.6387,1.5627,0;2.1886,2.0647,0;.8703,1.5627,0;1.7545,3.1047,0;1.7748,1.0591,0;1.7956,.0269,0;.8703,2.5872,0;3.5133,.3616,0;2.4198,-1.608,0;-.1142,2.4116,0;.2653,4.2293,0;-1.5408,1.8879,0;-2.4138,2.3757,0;-3.2867,2.8635,0;-.4295,-.2561,0;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;.4354,1.8093,0;1.7545,3.6047,0;3.4177,.8524,0;3.6089,-.1292,0;4.0041,.4572,0;2.8869,-1.4296,0;2.5982,-2.0751,0;1.9527,-1.7863,0;-.202,2.9038,0;-.0264,1.9194,0;-.6064,2.3238,0;-.2039,4.0564,0;.7344,4.4022,0;.0924,4.6985,0;-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	ChEBI48323
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48323.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48323.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48323.sdf