CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182055_s0 (97347)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey OZFIJBRLEXJLPY-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.0011

PSA 49.83

MR 70.3358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.90614

PM7_Total_Energy_ev -3025.32966

PM7_Electronic_Energy_ev -22112.75281

PM7_Dipole_Debye 3.63308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.897

PM7_LUMO_Energy_ev -0.033

PM7_COSMO_Area_square_ang 277.36

PM7_COSMO_Volue_cubic_ang 323.12

PM7_Electron_Affinity_ev 0.033

PM7_Ionization_Energy_ev 9.897

PM7_Energy_Gap_ev 9.864

PM7_Global_Hardness_ev 4.932

PM7_Global_Softness_ev 0.20275750202757503

PM7_Chemical_Potential_ev -4.965

PM7_Electronigativity_ev 4.965

PM7_Back_Donation_Energy_ev -1.233

PM7_Electrophilicity_ev 2.499110401459854

OPENEYE_Name (~{E})-3-[(1~{a}~{R},3~{a}~{S},4~{R},7~{R},7~{a}~{R})-1~{a},4-dimethyl-3,3~{a},4,5,6,7-hexahydro-2~{H}-indeno[1,7~{a}-b]oxiren-7-yl]-2-methyl-prop-2-enoic acid

SMILES C(=C(C(=O)O)C)C1CCC(C2C13C(O3)(CC2)C)C

Canonical_SMILES C[C@@H]1CC[C@@H]([C@@]23[C@H]1CC[C@]3(O2)C)/C=C(/C(=O)O)C

InChI 1/C15H22O3/c1-9-4-5-11(8-10(2)13(16)17)15-12(9)6-7-14(15,3)18-15/h8-9,11-12H,4-7H2,1-3H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H22O3/c1-9-4-5-11(8-10(2)13(16)17)15-12(9)6-7-14(15,3)18-15/h8-9,11-12H,4-7H2,1-3H3,(H,16,17)/b10-8+/t9-,11-,12+,14-,15+/m1/s1

AuxInfo 1/1/N:14,13,15,6,4,5,7,1,10,2,8,9,3,12,11,16,18,17/E:(16,17)/F:14,13,15,6,4,5,7,1,10,2,8,9,3,12,11,18,16,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s4;s5;s1s4;s5;s6s9;s8s9;s7s11;s2;s10;s12;d3;s11s12;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:;-.5,-.866,0;0,-1.7321,0;.0647,1.8576,0;-2.3503,3.6126,0;.2383,2.8424,0;-3.0697,2.918,0;-.875,1.5155,0;-1.4674,3.1431,0;-.5277,3.4852,0;-1.641,2.1583,0;-2.6313,2.0192,0;-1.5,-.866,0;-1.4027,5.0007,0;-4.1154,1.0918,0;-.5,-2.5981,0;-2.0157,1.2311,0;1,-1.7321,0;.5,0,0;.5647,1.8576,0;.1515,1.3652,0;-2.7334,3.934,0;-2.0707,4.0271,0;.4883,3.2754,0;.7082,2.6714,0;-3.4937,2.653,0;-3.3775,3.312,0;-1.258,1.1942,0;-1.9168,2.924,0;-.1447,3.8066,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.8357,4.7507,0;-.9697,5.2507,0;-1.6527,5.4337,0;-3.8504,.6678,0;-4.3804,1.5158,0;-4.5394,.8268,0;1.25,-2.1651,0;

Duplicates ChEBI182055_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182055_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182055_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182055_s0.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	OZFIJBRLEXJLPY-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.0011
PSA	49.83
MR	70.3358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.90614
PM7_Total_Energy_ev	-3025.32966
PM7_Electronic_Energy_ev	-22112.75281
PM7_Dipole_Debye	3.63308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.897
PM7_LUMO_Energy_ev	-0.033
PM7_COSMO_Area_square_ang	277.36
PM7_COSMO_Volue_cubic_ang	323.12
PM7_Electron_Affinity_ev	0.033
PM7_Ionization_Energy_ev	9.897
PM7_Energy_Gap_ev	9.864
PM7_Global_Hardness_ev	4.932
PM7_Global_Softness_ev	0.20275750202757503
PM7_Chemical_Potential_ev	-4.965
PM7_Electronigativity_ev	4.965
PM7_Back_Donation_Energy_ev	-1.233
PM7_Electrophilicity_ev	2.499110401459854
OPENEYE_Name	(~{E})-3-[(1~{a}~{R},3~{a}~{S},4~{R},7~{R},7~{a}~{R})-1~{a},4-dimethyl-3,3~{a},4,5,6,7-hexahydro-2~{H}-indeno[1,7~{a}-b]oxiren-7-yl]-2-methyl-prop-2-enoic acid
SMILES	C(=C(C(=O)O)C)C1CCC(C2C13C(O3)(CC2)C)C
Canonical_SMILES	C[C@@H]1CC[C@@H]([C@@]23[C@H]1CC[C@]3(O2)C)/C=C(/C(=O)O)C
InChI	1/C15H22O3/c1-9-4-5-11(8-10(2)13(16)17)15-12(9)6-7-14(15,3)18-15/h8-9,11-12H,4-7H2,1-3H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H22O3/c1-9-4-5-11(8-10(2)13(16)17)15-12(9)6-7-14(15,3)18-15/h8-9,11-12H,4-7H2,1-3H3,(H,16,17)/b10-8+/t9-,11-,12+,14-,15+/m1/s1
AuxInfo	1/1/N:14,13,15,6,4,5,7,1,10,2,8,9,3,12,11,16,18,17/E:(16,17)/F:14,13,15,6,4,5,7,1,10,2,8,9,3,12,11,18,16,17/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;;s4;s5;s1s4;s5;s6s9;s8s9;s7s11;s2;s10;s12;d3;s11s12;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:;-.5,-.866,0;0,-1.7321,0;.0647,1.8576,0;-2.3503,3.6126,0;.2383,2.8424,0;-3.0697,2.918,0;-.875,1.5155,0;-1.4674,3.1431,0;-.5277,3.4852,0;-1.641,2.1583,0;-2.6313,2.0192,0;-1.5,-.866,0;-1.4027,5.0007,0;-4.1154,1.0918,0;-.5,-2.5981,0;-2.0157,1.2311,0;1,-1.7321,0;.5,0,0;.5647,1.8576,0;.1515,1.3652,0;-2.7334,3.934,0;-2.0707,4.0271,0;.4883,3.2754,0;.7082,2.6714,0;-3.4937,2.653,0;-3.3775,3.312,0;-1.258,1.1942,0;-1.9168,2.924,0;-.1447,3.8066,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.8357,4.7507,0;-.9697,5.2507,0;-1.6527,5.4337,0;-3.8504,.6678,0;-4.3804,1.5158,0;-4.5394,.8268,0;1.25,-2.1651,0;
Duplicates	ChEBI182055_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182055_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182055_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182055_s0.sdf