CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8910 (4002)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey NTVXLOKDTRVPSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 2.0178

PSA 55.76

MR 70.7128

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.55182

PM7_Total_Energy_ev -3317.73083

PM7_Electronic_Energy_ev -25654.50947

PM7_Dipole_Debye 3.7845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.733

PM7_LUMO_Energy_ev -0.667

PM7_COSMO_Area_square_ang 263.58

PM7_COSMO_Volue_cubic_ang 325.29

PM7_Electron_Affinity_ev 0.667

PM7_Ionization_Energy_ev 9.733

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.982572247959409

OPENEYE_Name (1~{R},2~{R},5~{R},7~{S},10~{S})-10-hydroxy-2-isopropyl-5-methyl-11,12-dioxatricyclo[5.3.2.0^{1,5}]dodec-8-ene-8-carbaldehyde

SMILES C1=C(C2CC3(CCC(C3(C1O)OO2)C(C)C)C)C=O

Canonical_SMILES O=CC1=C[C@H](O)[C@]23OO[C@H]1C[C@@]2(C)CC[C@@H]3C(C)C

InChI 1/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3

InChI_3D 1S/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1

AuxInfo 1/0/N:13,14,12,4,5,1,6,3,15,2,9,8,7,10,11,16,19,17,18/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;s1;s2s6;s4;s5s6;s7s9s10;s10;;;s9s13s14;d3;s8;s11s17;s7;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s19;/rC:;-.6235,.7818,0;-1.5984,.5593,0;3.0125,1.6117,0;2.2594,2.2697,0;.5,2.1906,0;1,0,0;-.401,1.7568,0;2.6195,.6922,0;1.401,1.7568,0;1.6235,.7818,0;.6191,1.1333,0;3.997,-.7792,0;5.2473,-.1184,0;4.2917,.1764,0;-2.2786,1.2924,0;3.3121,1.1672,0;2.5791,.4871,0;1.901,-.4339,0;-.2169,-.4505,0;-1.7458,.0815,0;3.3003,2.0206,0;3.4492,1.3682,0;1.9595,2.6697,0;2.6259,2.6097,0;.1883,2.5816,0;.8117,2.5816,0;.8887,-.4875,0;-.0101,1.445,0;2.5228,.2016,0;.9309,.7424,0;.2282,.8215,0;.3074,1.5242,0;4.4747,-.9266,0;3.5192,-.6318,0;3.8496,-1.257,0;5.3947,.3594,0;5.0999,-.5962,0;5.7251,-.2658,0;4.4391,.6542,0;1.9383,-.9325,0;

Duplicates ChEBI8910

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8910.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8910.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8910.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	NTVXLOKDTRVPSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	2.0178
PSA	55.76
MR	70.7128
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.55182
PM7_Total_Energy_ev	-3317.73083
PM7_Electronic_Energy_ev	-25654.50947
PM7_Dipole_Debye	3.7845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.733
PM7_LUMO_Energy_ev	-0.667
PM7_COSMO_Area_square_ang	263.58
PM7_COSMO_Volue_cubic_ang	325.29
PM7_Electron_Affinity_ev	0.667
PM7_Ionization_Energy_ev	9.733
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.982572247959409
OPENEYE_Name	(1~{R},2~{R},5~{R},7~{S},10~{S})-10-hydroxy-2-isopropyl-5-methyl-11,12-dioxatricyclo[5.3.2.0^{1,5}]dodec-8-ene-8-carbaldehyde
SMILES	C1=C(C2CC3(CCC(C3(C1O)OO2)C(C)C)C)C=O
Canonical_SMILES	O=CC1=C[C@H](O)[C@]23OO[C@H]1C[C@@]2(C)CC[C@@H]3C(C)C
InChI	1/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3
InChI_3D	1S/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1
AuxInfo	1/0/N:13,14,12,4,5,1,6,3,15,2,9,8,7,10,11,16,19,17,18/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;;s1;s2s6;s4;s5s6;s7s9s10;s10;;;s9s13s14;d3;s8;s11s17;s7;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s19;/rC:;-.6235,.7818,0;-1.5984,.5593,0;3.0125,1.6117,0;2.2594,2.2697,0;.5,2.1906,0;1,0,0;-.401,1.7568,0;2.6195,.6922,0;1.401,1.7568,0;1.6235,.7818,0;.6191,1.1333,0;3.997,-.7792,0;5.2473,-.1184,0;4.2917,.1764,0;-2.2786,1.2924,0;3.3121,1.1672,0;2.5791,.4871,0;1.901,-.4339,0;-.2169,-.4505,0;-1.7458,.0815,0;3.3003,2.0206,0;3.4492,1.3682,0;1.9595,2.6697,0;2.6259,2.6097,0;.1883,2.5816,0;.8117,2.5816,0;.8887,-.4875,0;-.0101,1.445,0;2.5228,.2016,0;.9309,.7424,0;.2282,.8215,0;.3074,1.5242,0;4.4747,-.9266,0;3.5192,-.6318,0;3.8496,-1.257,0;5.3947,.3594,0;5.0999,-.5962,0;5.7251,-.2658,0;4.4391,.6542,0;1.9383,-.9325,0;
Duplicates	ChEBI8910
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8910.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8910.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8910.sdf