CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187008 (101469)

Formula C₂₀H₂₉ClO₃

MW 352.9

InChIKey ZPCHFWGBCMRNFG-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 11

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 3.71

logP 5.111

PSA 49.83

MR 100.257

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.66951

PM7_Total_Energy_ev -3999.94672

PM7_Electronic_Energy_ev -32935.00258

PM7_Dipole_Debye 2.46269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.432

PM7_LUMO_Energy_ev 0.946

PM7_COSMO_Area_square_ang 371.28

PM7_COSMO_Volue_cubic_ang 458.36

PM7_Electron_Affinity_ev -0.946

PM7_Ionization_Energy_ev 9.432

PM7_Energy_Gap_ev 10.378

PM7_Global_Hardness_ev 5.189

PM7_Global_Softness_ev 0.1927153594141453

PM7_Chemical_Potential_ev -4.243

PM7_Electronigativity_ev 4.243

PM7_Back_Donation_Energy_ev -1.29725

PM7_Electrophilicity_ev 1.7347320292927346

OPENEYE_Name (5~{Z},8~{Z},11~{Z})-12-[(1~{R},2~{S},3~{R},5~{S})-3-[(1~{S})-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid

SMILES C(=CCC=CCC=CCCCC(=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=CC/C=CCCCC(=O)O)O2)Cl

InChI 1/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1

AuxInfo 1/1/N:13,18,15,4,5,3,6,14,16,2,19,1,17,8,9,10,20,11,7,12,24,21,23,22/E:(22,23)/F:13,18,15,4,5,3,6,14,16,2,19,1,17,8,9,10,20,11,7,12,24,23,21,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;s1;s8s9;s8;s9s11;;s2s3;s4s5;s6;s7;s13;s16s17;s10s18;d7;s11s12;s7;s20;s1;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:1.2997,-2.4077,0;.712,-3.2167,0;1.5255,-5.0438,0;.9378,-5.8528,0;1.7513,-7.6799,0;1.1636,-8.4889,0;2.7906,-12.143,0;.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;1.5703,-9.4025,0;2.3839,-11.2295,0;-2.0436,-1.8402,0;1.9771,-10.316,0;-1.3005,-1.171,0;2.2029,-12.9521,0;2.405,-.0001,0;3.7852,-12.2475,0;-1.9696,-.4279,0;1.797,-2.4599,0;.2147,-3.1645,0;2.0228,-5.096,0;.4405,-5.8006,0;2.2486,-7.7321,0;.6663,-8.4367,0;.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;2.0271,-9.1991,0;1.1136,-9.6058,0;1.9271,-11.4329,0;2.8406,-11.0261,0;-1.709,-2.2117,0;-2.3782,-1.4686,0;2.4339,-10.1126,0;1.5203,-10.5194,0;-.9659,-1.5426,0;3.9885,-12.7043,0;

Duplicates ChEBI187008

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187008.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187008.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187008.sdf

Formula	C₂₀H₂₉ClO₃
MW	352.9
InChIKey	ZPCHFWGBCMRNFG-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	11
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	3.71
logP	5.111
PSA	49.83
MR	100.257
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.66951
PM7_Total_Energy_ev	-3999.94672
PM7_Electronic_Energy_ev	-32935.00258
PM7_Dipole_Debye	2.46269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.432
PM7_LUMO_Energy_ev	0.946
PM7_COSMO_Area_square_ang	371.28
PM7_COSMO_Volue_cubic_ang	458.36
PM7_Electron_Affinity_ev	-0.946
PM7_Ionization_Energy_ev	9.432
PM7_Energy_Gap_ev	10.378
PM7_Global_Hardness_ev	5.189
PM7_Global_Softness_ev	0.1927153594141453
PM7_Chemical_Potential_ev	-4.243
PM7_Electronigativity_ev	4.243
PM7_Back_Donation_Energy_ev	-1.29725
PM7_Electrophilicity_ev	1.7347320292927346
OPENEYE_Name	(5~{Z},8~{Z},11~{Z})-12-[(1~{R},2~{S},3~{R},5~{S})-3-[(1~{S})-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid
SMILES	C(=CCC=CCC=CCCCC(=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=CC/C=CCCCC(=O)O)O2)Cl
InChI	1/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1
AuxInfo	1/1/N:13,18,15,4,5,3,6,14,16,2,19,1,17,8,9,10,20,11,7,12,24,21,23,22/E:(22,23)/F:13,18,15,4,5,3,6,14,16,2,19,1,17,8,9,10,20,11,7,12,24,23,21,22/rA:53cCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;s1;s8s9;s8;s9s11;;s2s3;s4s5;s6;s7;s13;s16s17;s10s18;d7;s11s12;s7;s20;s1;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:1.2997,-2.4077,0;.712,-3.2167,0;1.5255,-5.0438,0;.9378,-5.8528,0;1.7513,-7.6799,0;1.1636,-8.4889,0;2.7906,-12.143,0;.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;1.5703,-9.4025,0;2.3839,-11.2295,0;-2.0436,-1.8402,0;1.9771,-10.316,0;-1.3005,-1.171,0;2.2029,-12.9521,0;2.405,-.0001,0;3.7852,-12.2475,0;-1.9696,-.4279,0;1.797,-2.4599,0;.2147,-3.1645,0;2.0228,-5.096,0;.4405,-5.8006,0;2.2486,-7.7321,0;.6663,-8.4367,0;.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;2.0271,-9.1991,0;1.1136,-9.6058,0;1.9271,-11.4329,0;2.8406,-11.0261,0;-1.709,-2.2117,0;-2.3782,-1.4686,0;2.4339,-10.1126,0;1.5203,-10.5194,0;-.9659,-1.5426,0;3.9885,-12.7043,0;
Duplicates	ChEBI187008
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187008.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187008.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187008.sdf