CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187485_s0 (101907)

Formula C₁₄H₂₀O₂

MW 220.31

InChIKey MZLSFWGEQLSKRL-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 16

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

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 2.01

logP 2.7794

PSA 37.3

MR 62.7278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.13097

PM7_Total_Energy_ev -2578.60754

PM7_Electronic_Energy_ev -17828.5845

PM7_Dipole_Debye 1.7883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev 0.832

PM7_COSMO_Area_square_ang 249.89

PM7_COSMO_Volue_cubic_ang 279.96

PM7_Electron_Affinity_ev -0.832

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 10.635

PM7_Global_Hardness_ev 5.3175

PM7_Global_Softness_ev 0.18805829807240246

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -1.329375

PM7_Electrophilicity_ev 1.8918392336624354

OPENEYE_Name 2-[(1~{R},2~{R},3~{S},6~{R},7~{S},8~{R},10~{R})-10-tetracyclo[6.4.0.0^{2,7}.0^{3,6}]dodecanyl]acetic acid

SMILES C(=O)(CC1CCC2C(C1)C3C2C4C3CC4)O

Canonical_SMILES OC(=O)C[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@@H]2[C@@H]2[C@H]1CC2

InChI 1/C14H20O2/c15-12(16)6-7-1-2-10-11(5-7)14-9-4-3-8(9)13(10)14/h7-11,13-14H,1-6H2,(H,15,16)/f/h15H

InChI_3D 1S/C14H20O2/c15-12(16)6-7-1-2-10-11(5-7)14-9-4-3-8(9)13(10)14/h7-11,13-14H,1-6H2,(H,15,16)/t7-,8+,9-,10-,11-,13-,14+/m1/s1

AuxInfo 1/1/N:5,4,2,3,6,14,13,7,8,9,10,1,11,12,15,16/E:(15,16)/F:5,4,2,3,6,14,13,7,8,9,10,1,11,12,16,15/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s3s7;s4;s6s9;s7s9;s8s10s11;s5s6;s1s13;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s16;/rC:;-5.1827,-5.3637,0;-4.4167,-6.0065,0;-3.0807,-2.0808,0;-2.141,-1.7388,0;-1.5486,-3.3664,0;-4.54,-4.5977,0;-3.7739,-5.2405,0;-3.2544,-3.0656,0;-2.4883,-3.7084,0;-3.8972,-3.8317,0;-3.1311,-4.4744,0;-1.375,-2.3816,0;-.5,-.866,0;1,0,0;-.5,.866,0;-5.5041,-5.7468,0;-5.5658,-5.0423,0;-4.0337,-6.3279,0;-4.7381,-6.3896,0;-3.5807,-2.0808,0;-3.1676,-1.5884,0;-2.391,-1.3058,0;-1.758,-1.4174,0;-1.0486,-3.3664,0;-1.4618,-3.8588,0;-4.923,-4.2763,0;-3.3909,-5.5619,0;-3.7075,-2.8543,0;-2.2016,-4.118,0;-4.2802,-3.5103,0;-2.7481,-4.7958,0;-.9052,-2.5526,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;

Duplicates ChEBI187485_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187485_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187485_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187485_s0.sdf

Formula	C₁₄H₂₀O₂
MW	220.31
InChIKey	MZLSFWGEQLSKRL-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	16
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
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	2.01
logP	2.7794
PSA	37.3
MR	62.7278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.13097
PM7_Total_Energy_ev	-2578.60754
PM7_Electronic_Energy_ev	-17828.5845
PM7_Dipole_Debye	1.7883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	0.832
PM7_COSMO_Area_square_ang	249.89
PM7_COSMO_Volue_cubic_ang	279.96
PM7_Electron_Affinity_ev	-0.832
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	10.635
PM7_Global_Hardness_ev	5.3175
PM7_Global_Softness_ev	0.18805829807240246
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-1.329375
PM7_Electrophilicity_ev	1.8918392336624354
OPENEYE_Name	2-[(1~{R},2~{R},3~{S},6~{R},7~{S},8~{R},10~{R})-10-tetracyclo[6.4.0.0^{2,7}.0^{3,6}]dodecanyl]acetic acid
SMILES	C(=O)(CC1CCC2C(C1)C3C2C4C3CC4)O
Canonical_SMILES	OC(=O)C[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@@H]2[C@@H]2[C@H]1CC2
InChI	1/C14H20O2/c15-12(16)6-7-1-2-10-11(5-7)14-9-4-3-8(9)13(10)14/h7-11,13-14H,1-6H2,(H,15,16)/f/h15H
InChI_3D	1S/C14H20O2/c15-12(16)6-7-1-2-10-11(5-7)14-9-4-3-8(9)13(10)14/h7-11,13-14H,1-6H2,(H,15,16)/t7-,8+,9-,10-,11-,13-,14+/m1/s1
AuxInfo	1/1/N:5,4,2,3,6,14,13,7,8,9,10,1,11,12,15,16/E:(15,16)/F:5,4,2,3,6,14,13,7,8,9,10,1,11,12,16,15/rA:36cCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s2;s3s7;s4;s6s9;s7s9;s8s10s11;s5s6;s1s13;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s16;/rC:;-5.1827,-5.3637,0;-4.4167,-6.0065,0;-3.0807,-2.0808,0;-2.141,-1.7388,0;-1.5486,-3.3664,0;-4.54,-4.5977,0;-3.7739,-5.2405,0;-3.2544,-3.0656,0;-2.4883,-3.7084,0;-3.8972,-3.8317,0;-3.1311,-4.4744,0;-1.375,-2.3816,0;-.5,-.866,0;1,0,0;-.5,.866,0;-5.5041,-5.7468,0;-5.5658,-5.0423,0;-4.0337,-6.3279,0;-4.7381,-6.3896,0;-3.5807,-2.0808,0;-3.1676,-1.5884,0;-2.391,-1.3058,0;-1.758,-1.4174,0;-1.0486,-3.3664,0;-1.4618,-3.8588,0;-4.923,-4.2763,0;-3.3909,-5.5619,0;-3.7075,-2.8543,0;-2.2016,-4.118,0;-4.2802,-3.5103,0;-2.7481,-4.7958,0;-.9052,-2.5526,0;-.067,-1.116,0;-.933,-.616,0;-.25,1.299,0;
Duplicates	ChEBI187485_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187485_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187485_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187485_s0.sdf