CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181165 (96829)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey IJGMVUXEZUEDJR-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.4797

PSA 37.3

MR 68.6548

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.67246

PM7_Total_Energy_ev -2730.79722

PM7_Electronic_Energy_ev -20770.15504

PM7_Dipole_Debye 1.92804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev 0.851

PM7_COSMO_Area_square_ang 250.73

PM7_COSMO_Volue_cubic_ang 308.03

PM7_Electron_Affinity_ev -0.851

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 10.481

PM7_Global_Hardness_ev 5.2405

PM7_Global_Softness_ev 0.19082148649937983

PM7_Chemical_Potential_ev -4.3895

PM7_Electronigativity_ev 4.3895

PM7_Back_Donation_Energy_ev -1.310125

PM7_Electrophilicity_ev 1.8383465556721688

OPENEYE_Name (1~{R},2~{S},5~{S},8~{R})-7,7-dimethyl-6-methylene-tricyclo[6.2.1.0^{1,5}]undecane-2-carboxylic acid

SMILES C1(=C)C2CCC(C23CCC(C3)C1(C)C)C(=O)O

Canonical_SMILES OC(=O)[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C

InChI 1/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10-,11-,12-,15-/m1/s1

AuxInfo 1/1/N:2,14,15,4,5,6,7,8,1,11,9,10,3,12,13,16,17/E:(2,3)(16,17)/F:2,14,15,4,5,6,7,8,1,11,9,10,3,12,13,17,16/E:(2,3)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;;s1s4;s3s5;s6s8;s1s11;s7s8s9s10;s12;s12;d3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s17;/rC:1.0032,2.4231,0;2.7532,2.4238,0;-1.692,-.922,0;.8171,.5938,0;;-1.4434,2.9289,0;-1.4484,1.9244,0;.1001,2.3628,0;.505,1.5543,0;-.8171,.5936,0;-.4996,3.2902,0;.505,3.2902,0;-.505,1.5543,0;.2023,5.0138,0;1.4452,3.6309,0;-2.692,-.922,0;-1.192,-1.788,0;3.003,2.857,0;3.0034,1.9909,0;1.2739,.7972,0;1.0671,.1608,0;.3346,-.3715,0;-.3345,-.3716,0;-1.9399,2.8698,0;-1.5633,3.4143,0;-1.5725,1.4401,0;-1.9443,1.9882,0;.4851,2.6819,0;.4623,2.0181,0;1.0023,1.5028,0;-1.2739,.7969,0;-.5905,3.7819,0;-.2901,4.9273,0;.6948,5.1003,0;.1158,5.5063,0;1.6155,3.1608,0;1.2748,4.101,0;1.9153,3.8013,0;-1.442,-2.221,0;

Duplicates ChEBI181165

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181165.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	IJGMVUXEZUEDJR-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.4797
PSA	37.3
MR	68.6548
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.67246
PM7_Total_Energy_ev	-2730.79722
PM7_Electronic_Energy_ev	-20770.15504
PM7_Dipole_Debye	1.92804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	0.851
PM7_COSMO_Area_square_ang	250.73
PM7_COSMO_Volue_cubic_ang	308.03
PM7_Electron_Affinity_ev	-0.851
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	10.481
PM7_Global_Hardness_ev	5.2405
PM7_Global_Softness_ev	0.19082148649937983
PM7_Chemical_Potential_ev	-4.3895
PM7_Electronigativity_ev	4.3895
PM7_Back_Donation_Energy_ev	-1.310125
PM7_Electrophilicity_ev	1.8383465556721688
OPENEYE_Name	(1~{R},2~{S},5~{S},8~{R})-7,7-dimethyl-6-methylene-tricyclo[6.2.1.0^{1,5}]undecane-2-carboxylic acid
SMILES	C1(=C)C2CCC(C23CCC(C3)C1(C)C)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C
InChI	1/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10-12H,1,4-8H2,2-3H3,(H,16,17)/t10-,11-,12-,15-/m1/s1
AuxInfo	1/1/N:2,14,15,4,5,6,7,8,1,11,9,10,3,12,13,16,17/E:(2,3)(16,17)/F:2,14,15,4,5,6,7,8,1,11,9,10,3,12,13,17,16/E:(2,3)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s4;;s6;;s1s4;s3s5;s6s8;s1s11;s7s8s9s10;s12;s12;d3;s3;s2;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s14;s14;s14;s15;s15;s15;s17;/rC:1.0032,2.4231,0;2.7532,2.4238,0;-1.692,-.922,0;.8171,.5938,0;;-1.4434,2.9289,0;-1.4484,1.9244,0;.1001,2.3628,0;.505,1.5543,0;-.8171,.5936,0;-.4996,3.2902,0;.505,3.2902,0;-.505,1.5543,0;.2023,5.0138,0;1.4452,3.6309,0;-2.692,-.922,0;-1.192,-1.788,0;3.003,2.857,0;3.0034,1.9909,0;1.2739,.7972,0;1.0671,.1608,0;.3346,-.3715,0;-.3345,-.3716,0;-1.9399,2.8698,0;-1.5633,3.4143,0;-1.5725,1.4401,0;-1.9443,1.9882,0;.4851,2.6819,0;.4623,2.0181,0;1.0023,1.5028,0;-1.2739,.7969,0;-.5905,3.7819,0;-.2901,4.9273,0;.6948,5.1003,0;.1158,5.5063,0;1.6155,3.1608,0;1.2748,4.101,0;1.9153,3.8013,0;-1.442,-2.221,0;
Duplicates	ChEBI181165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181165.sdf