CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180452 (96298)

Formula C₁₈H₂₇ClO₃

MW 326.86

InChIKey BUSAMCWWFKPNGV-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 11

Unbranched_Chain 9

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 3.37

logP 4.5548

PSA 49.83

MR 91.1168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.4433

PM7_Total_Energy_ev -3727.71879

PM7_Electronic_Energy_ev -30005.97055

PM7_Dipole_Debye 2.80141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev 0.766

PM7_COSMO_Area_square_ang 327.75

PM7_COSMO_Volue_cubic_ang 429.36

PM7_Electron_Affinity_ev -0.766

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 10.455

PM7_Global_Hardness_ev 5.2275

PM7_Global_Softness_ev 0.1912960306073649

PM7_Chemical_Potential_ev -4.4615

PM7_Electronigativity_ev 4.4615

PM7_Back_Donation_Energy_ev -1.306875

PM7_Electrophilicity_ev 1.9038720468675274

OPENEYE_Name (6~{Z},9~{Z})-10-[(1~{R},2~{S},3~{R},5~{S})-3-[(1~{S})-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]deca-6,9-dienoic acid

SMILES C(=CCC=CCCCCC(=O)O)C1C(CC2C1O2)C(CC)Cl

Canonical_SMILES CC[C@@H]([C@@H]1C[C@H]2[C@@H]([C@H]1/C=CC/C=CCCCCC(=O)O)O2)Cl

InChI 1/C18H27ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H27ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3,(H,20,21)/b4-3-,10-8-/t13-,14+,15-,16-,18+/m0/s1

AuxInfo 1/1/N:11,15,4,3,13,12,16,2,17,1,14,6,7,8,18,9,5,10,22,19,21,20/E:(20,21)/F:11,15,4,3,13,12,16,2,17,1,14,6,7,8,18,9,5,10,22,21,19,20/rA:49cCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s6s7;s6;s7s9;;s2s3;s4;s5;s11;s13;s14s16;s8s15;d5;s9s10;s5;s18;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:1.2997,-2.4077,0;.712,-3.2167,0;1.5255,-5.0438,0;.9378,-5.8528,0;2.9716,-10.4205,0;.5879,.809,0;.5879,-.809,0;;1.5389,.5,0;1.5389,-.5,0;-2.7867,-2.5093,0;1.1188,-4.1302,0;1.3445,-6.7663,0;2.5648,-9.5069,0;-2.0436,-1.8402,0;1.7513,-7.6799,0;2.1581,-8.5934,0;-1.3005,-1.171,0;2.3839,-11.2295,0;2.405,-.0001,0;3.9661,-10.525,0;-1.9696,-.4279,0;1.797,-2.4599,0;.2147,-3.1645,0;2.0228,-5.096,0;.4405,-5.8006,0;.1549,1.059,0;.7913,1.2658,0;.1549,-1.059,0;-.3716,.3346,0;1.7423,.9568,0;1.7422,-.9568,0;-3.1213,-2.1378,0;-2.4521,-2.8809,0;-3.1583,-2.8439,0;1.5755,-3.9269,0;.662,-4.3336,0;1.8013,-6.563,0;.8878,-6.9697,0;2.1081,-9.7103,0;3.0216,-9.3036,0;-1.709,-2.2117,0;-2.3782,-1.4686,0;2.2081,-7.4765,0;1.2945,-7.8833,0;1.7013,-8.7968,0;2.6148,-8.39,0;-.9659,-1.5426,0;4.1695,-10.9817,0;

Duplicates ChEBI180452

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180452.sdf

Formula	C₁₈H₂₇ClO₃
MW	326.86
InChIKey	BUSAMCWWFKPNGV-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	11
Unbranched_Chain	9
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	3.37
logP	4.5548
PSA	49.83
MR	91.1168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.4433
PM7_Total_Energy_ev	-3727.71879
PM7_Electronic_Energy_ev	-30005.97055
PM7_Dipole_Debye	2.80141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	0.766
PM7_COSMO_Area_square_ang	327.75
PM7_COSMO_Volue_cubic_ang	429.36
PM7_Electron_Affinity_ev	-0.766
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	10.455
PM7_Global_Hardness_ev	5.2275
PM7_Global_Softness_ev	0.1912960306073649
PM7_Chemical_Potential_ev	-4.4615
PM7_Electronigativity_ev	4.4615
PM7_Back_Donation_Energy_ev	-1.306875
PM7_Electrophilicity_ev	1.9038720468675274
OPENEYE_Name	(6~{Z},9~{Z})-10-[(1~{R},2~{S},3~{R},5~{S})-3-[(1~{S})-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]deca-6,9-dienoic acid
SMILES	C(=CCC=CCCCCC(=O)O)C1C(CC2C1O2)C(CC)Cl
Canonical_SMILES	CC[C@@H]([C@@H]1C[C@H]2[C@@H]([C@H]1/C=CC/C=CCCCCC(=O)O)O2)Cl
InChI	1/C18H27ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H27ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h3-4,8,10,13-16,18H,2,5-7,9,11-12H2,1H3,(H,20,21)/b4-3-,10-8-/t13-,14+,15-,16-,18+/m0/s1
AuxInfo	1/1/N:11,15,4,3,13,12,16,2,17,1,14,6,7,8,18,9,5,10,22,19,21,20/E:(20,21)/F:11,15,4,3,13,12,16,2,17,1,14,6,7,8,18,9,5,10,22,21,19,20/rA:49cCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s6s7;s6;s7s9;;s2s3;s4;s5;s11;s13;s14s16;s8s15;d5;s9s10;s5;s18;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:1.2997,-2.4077,0;.712,-3.2167,0;1.5255,-5.0438,0;.9378,-5.8528,0;2.9716,-10.4205,0;.5879,.809,0;.5879,-.809,0;;1.5389,.5,0;1.5389,-.5,0;-2.7867,-2.5093,0;1.1188,-4.1302,0;1.3445,-6.7663,0;2.5648,-9.5069,0;-2.0436,-1.8402,0;1.7513,-7.6799,0;2.1581,-8.5934,0;-1.3005,-1.171,0;2.3839,-11.2295,0;2.405,-.0001,0;3.9661,-10.525,0;-1.9696,-.4279,0;1.797,-2.4599,0;.2147,-3.1645,0;2.0228,-5.096,0;.4405,-5.8006,0;.1549,1.059,0;.7913,1.2658,0;.1549,-1.059,0;-.3716,.3346,0;1.7423,.9568,0;1.7422,-.9568,0;-3.1213,-2.1378,0;-2.4521,-2.8809,0;-3.1583,-2.8439,0;1.5755,-3.9269,0;.662,-4.3336,0;1.8013,-6.563,0;.8878,-6.9697,0;2.1081,-9.7103,0;3.0216,-9.3036,0;-1.709,-2.2117,0;-2.3782,-1.4686,0;2.2081,-7.4765,0;1.2945,-7.8833,0;1.7013,-8.7968,0;2.6148,-8.39,0;-.9659,-1.5426,0;4.1695,-10.9817,0;
Duplicates	ChEBI180452
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180452.sdf