CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48694_s0 (14089)

Formula C₁₅H₂₂O

MW 218.34

InChIKey SRNBAOJKZYTEEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.8581

PSA 12.53

MR 67.792

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.76249

PM7_Total_Energy_ev -2433.70962

PM7_Electronic_Energy_ev -17528.65427

PM7_Dipole_Debye 2.6139

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.201

PM7_LUMO_Energy_ev 1.166

PM7_COSMO_Area_square_ang 259.47

PM7_COSMO_Volue_cubic_ang 303.39

PM7_Electron_Affinity_ev -1.166

PM7_Ionization_Energy_ev 9.201

PM7_Energy_Gap_ev 10.367

PM7_Global_Hardness_ev 5.1835

PM7_Global_Softness_ev 0.1929198418057297

PM7_Chemical_Potential_ev -4.0175

PM7_Electronigativity_ev 4.0175

PM7_Back_Donation_Energy_ev -1.295875

PM7_Electrophilicity_ev 1.5568926642230154

OPENEYE_Name (3~{R})-6-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]-1-oxaspiro[2.5]oct-5-ene

SMILES C1=C(CCC2(C1)CO2)C3CC=C(C3(C)C)C

Canonical_SMILES CC1=CC[C@H](C1(C)C)C1=CC[C@]2(CC1)CO2

InChI 1/C15H22O/c1-11-4-5-13(14(11,2)3)12-6-8-15(9-7-12)10-16-15/h4,6,13H,5,7-10H2,1-3H3

InChI_3D 1S/C15H22O/c1-11-4-5-13(14(11,2)3)12-6-8-15(9-7-12)10-16-15/h4,6,13H,5,7-10H2,1-3H3/t13-,15-/m0/s1

AuxInfo 1/0/N:13,14,15,2,6,1,7,5,8,9,4,3,10,11,12,16/E:(2,3)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s7;;s3s6;s4s10;s5s8s9;s4;s11;s11;s9s12;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5056,-.866,0;-1.8146,1.401,0;;-2.4829,.6553,0;1.5112,-.866,0;-.8977,.9978,0;.5056,.8716,0;1.5112,.8716,0;2.8796,.5079,0;-1,-.0014,0;-1.9786,-.2083,0;2.0112,0,0;-3.4778,.7562,0;-3.5752,-.9247,0;-1.4363,-1.8721,0;2.8852,-.4982,0;.2567,-1.2996,0;-1.9202,1.8897,0;1.981,-1.037,0;1.4244,-1.3584,0;-.4083,.8955,0;-.745,1.474,0;.036,1.0433,0;.5928,1.3639,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;-.9477,-.4987,0;-3.4274,1.2537,0;-3.5283,.2588,0;-3.9753,.8067,0;-3.3705,-1.3809,0;-3.7799,-.4685,0;-4.0314,-1.1294,0;-1.9117,-2.0271,0;-.961,-1.7172,0;-1.2814,-2.3475,0;

Duplicates ChEBI48694_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48694_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48694_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48694_s0.sdf

Formula	C₁₅H₂₂O
MW	218.34
InChIKey	SRNBAOJKZYTEEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.8581
PSA	12.53
MR	67.792
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.76249
PM7_Total_Energy_ev	-2433.70962
PM7_Electronic_Energy_ev	-17528.65427
PM7_Dipole_Debye	2.6139
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.201
PM7_LUMO_Energy_ev	1.166
PM7_COSMO_Area_square_ang	259.47
PM7_COSMO_Volue_cubic_ang	303.39
PM7_Electron_Affinity_ev	-1.166
PM7_Ionization_Energy_ev	9.201
PM7_Energy_Gap_ev	10.367
PM7_Global_Hardness_ev	5.1835
PM7_Global_Softness_ev	0.1929198418057297
PM7_Chemical_Potential_ev	-4.0175
PM7_Electronigativity_ev	4.0175
PM7_Back_Donation_Energy_ev	-1.295875
PM7_Electrophilicity_ev	1.5568926642230154
OPENEYE_Name	(3~{R})-6-[(1~{S})-2,2,3-trimethylcyclopent-3-en-1-yl]-1-oxaspiro[2.5]oct-5-ene
SMILES	C1=C(CCC2(C1)CO2)C3CC=C(C3(C)C)C
Canonical_SMILES	CC1=CC[C@H](C1(C)C)C1=CC[C@]2(CC1)CO2
InChI	1/C15H22O/c1-11-4-5-13(14(11,2)3)12-6-8-15(9-7-12)10-16-15/h4,6,13H,5,7-10H2,1-3H3
InChI_3D	1S/C15H22O/c1-11-4-5-13(14(11,2)3)12-6-8-15(9-7-12)10-16-15/h4,6,13H,5,7-10H2,1-3H3/t13-,15-/m0/s1
AuxInfo	1/0/N:13,14,15,2,6,1,7,5,8,9,4,3,10,11,12,16/E:(2,3)/rA:38cCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s7;;s3s6;s4s10;s5s8s9;s4;s11;s11;s9s12;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.5056,-.866,0;-1.8146,1.401,0;;-2.4829,.6553,0;1.5112,-.866,0;-.8977,.9978,0;.5056,.8716,0;1.5112,.8716,0;2.8796,.5079,0;-1,-.0014,0;-1.9786,-.2083,0;2.0112,0,0;-3.4778,.7562,0;-3.5752,-.9247,0;-1.4363,-1.8721,0;2.8852,-.4982,0;.2567,-1.2996,0;-1.9202,1.8897,0;1.981,-1.037,0;1.4244,-1.3584,0;-.4083,.8955,0;-.745,1.474,0;.036,1.0433,0;.5928,1.3639,0;1.4248,1.3641,0;1.9814,1.0417,0;2.706,.9768,0;3.3715,.5975,0;-.9477,-.4987,0;-3.4274,1.2537,0;-3.5283,.2588,0;-3.9753,.8067,0;-3.3705,-1.3809,0;-3.7799,-.4685,0;-4.0314,-1.1294,0;-1.9117,-2.0271,0;-.961,-1.7172,0;-1.2814,-2.3475,0;
Duplicates	ChEBI48694_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48694_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48694_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048500-0000048749/ChEBI48694_s0.sdf