CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9054 (4080)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey WMNZIVZTRJKKHL-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

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 1.99

logP 3.6458

PSA 37.3

MR 70.8148

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.64808

PM7_Total_Energy_ev -2730.82

PM7_Electronic_Energy_ev -19708.41275

PM7_Dipole_Debye 2.60306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.332

PM7_LUMO_Energy_ev -0.039

PM7_COSMO_Area_square_ang 271.27

PM7_COSMO_Volue_cubic_ang 311.9

PM7_Electron_Affinity_ev 0.039

PM7_Ionization_Energy_ev 9.332

PM7_Energy_Gap_ev 9.293

PM7_Global_Hardness_ev 4.6465

PM7_Global_Softness_ev 0.21521575379317767

PM7_Chemical_Potential_ev -4.6855

PM7_Electronigativity_ev 4.6855

PM7_Back_Donation_Energy_ev -1.161625

PM7_Electrophilicity_ev 2.3624136715807595

OPENEYE_Name (4~{R},4~{a}~{S},8~{a}~{R})-4-isopropyl-6-methyl-3,4,4~{a},7,8,8~{a}-hexahydronaphthalene-1-carboxylic acid

SMILES C1=C(C2CCC(=CC2C(C1)C(C)C)C)C(=O)O

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

InChI 1/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/t11-,12+,14-/m1/s1

AuxInfo 1/1/N:13,14,12,7,8,6,1,2,15,4,11,10,3,9,5,16,17/E:(1,2)(16,17)/F:13,14,12,7,8,6,1,2,15,4,11,10,3,9,5,17,16/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s1;s4;s7;s2;s3s8s9;s6s9;s4;;;s11s13s14;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:0,1.0057,0;2.6038,-.4989,0;.8679,1.5135,0;3.4748,.0022,0;.8679,2.5135,0;;3.4735,1.0079,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;4.3408,-.4979,0;1.224,-2.4817,0;2.6327,-2.6069,0;1.9909,-1.8399,0;1.7339,3.0135,0;.0019,3.0135,0;-.4337,1.2544,0;2.6037,-.9989,0;-.1701,-.4702,0;-.4925,.0864,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;2.922,1.8959,0;1.3044,.2505,0;2.1697,.7573,0;.5468,-.8811,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;1.5449,-2.8651,0;.9031,-2.0982,0;.8405,-2.8025,0;2.2492,-2.9277,0;2.9535,-2.9903,0;3.0161,-2.286,0;2.3744,-1.5191,0;.0019,3.5135,0;

Duplicates ChEBI9054

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9054.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9054.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9054.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	WMNZIVZTRJKKHL-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
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	1.99
logP	3.6458
PSA	37.3
MR	70.8148
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.64808
PM7_Total_Energy_ev	-2730.82
PM7_Electronic_Energy_ev	-19708.41275
PM7_Dipole_Debye	2.60306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.332
PM7_LUMO_Energy_ev	-0.039
PM7_COSMO_Area_square_ang	271.27
PM7_COSMO_Volue_cubic_ang	311.9
PM7_Electron_Affinity_ev	0.039
PM7_Ionization_Energy_ev	9.332
PM7_Energy_Gap_ev	9.293
PM7_Global_Hardness_ev	4.6465
PM7_Global_Softness_ev	0.21521575379317767
PM7_Chemical_Potential_ev	-4.6855
PM7_Electronigativity_ev	4.6855
PM7_Back_Donation_Energy_ev	-1.161625
PM7_Electrophilicity_ev	2.3624136715807595
OPENEYE_Name	(4~{R},4~{a}~{S},8~{a}~{R})-4-isopropyl-6-methyl-3,4,4~{a},7,8,8~{a}-hexahydronaphthalene-1-carboxylic acid
SMILES	C1=C(C2CCC(=CC2C(C1)C(C)C)C)C(=O)O
Canonical_SMILES	CC1=C[C@H]2[C@@H](CC1)C(=CC[C@@H]2C(C)C)C(=O)O
InChI	1/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22O2/c1-9(2)11-6-7-13(15(16)17)12-5-4-10(3)8-14(11)12/h7-9,11-12,14H,4-6H2,1-3H3,(H,16,17)/t11-,12+,14-/m1/s1
AuxInfo	1/1/N:13,14,12,7,8,6,1,2,15,4,11,10,3,9,5,16,17/E:(1,2)(16,17)/F:13,14,12,7,8,6,1,2,15,4,11,10,3,9,5,17,16/E:(1,2)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s1;s4;s7;s2;s3s8s9;s6s9;s4;;;s11s13s14;d5;s5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:0,1.0057,0;2.6038,-.4989,0;.8679,1.5135,0;3.4748,.0022,0;.8679,2.5135,0;;3.4735,1.0079,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;4.3408,-.4979,0;1.224,-2.4817,0;2.6327,-2.6069,0;1.9909,-1.8399,0;1.7339,3.0135,0;.0019,3.0135,0;-.4337,1.2544,0;2.6037,-.9989,0;-.1701,-.4702,0;-.4925,.0864,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;2.922,1.8959,0;1.3044,.2505,0;2.1697,.7573,0;.5468,-.8811,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;1.5449,-2.8651,0;.9031,-2.0982,0;.8405,-2.8025,0;2.2492,-2.9277,0;2.9535,-2.9903,0;3.0161,-2.286,0;2.3744,-1.5191,0;.0019,3.5135,0;
Duplicates	ChEBI9054
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9054.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9054.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9054.sdf