CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181972 (97295)

Formula C₂₁H₂₉ClO₂

MW 348.91

InChIKey SJGGZNSVPHOEPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 5.9818

PSA 29.46

MR 100.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.95458

PM7_Total_Energy_ev -3829.30415

PM7_Electronic_Energy_ev -34950.38424

PM7_Dipole_Debye 5.77443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.497

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 335.55

PM7_COSMO_Volue_cubic_ang 428.75

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.497

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.3565

PM7_Electronigativity_ev 4.3565

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.291884102161575

OPENEYE_Name (1~{S},10~{R},11~{S},14~{S})-5-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.0^{1,14}.0^{3,8}]octadeca-3,5,7-trien-6-ol

SMILES c1c2c(cc(c1O)Cl)OC34CCCC(C3CCC(C4(C2)C)C)(C)C

Canonical_SMILES Clc1cc2O[C@@]34CCCC([C@@H]3CC[C@@H]([C@]4(Cc2cc1O)C)C)(C)C

InChI 1/C21H29ClO2/c1-13-6-7-18-19(2,3)8-5-9-21(18)20(13,4)12-14-10-16(23)15(22)11-17(14)24-21/h10-11,13,18,23H,5-9,12H2,1-4H3

InChI_3D 1S/C21H29ClO2/c1-13-6-7-18-19(2,3)8-5-9-21(18)20(13,4)12-14-10-16(23)15(22)11-17(14)24-21/h10-11,13,18,23H,5-9,12H2,1-4H3/t13-,18-,20+,21-/m0/s1

AuxInfo 1/0/N:18,20,21,19,8,10,9,12,11,1,2,7,14,3,6,5,4,13,17,15,16,24,23,22/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s9;s8;s8;s9;s10;s7s14;s11s13s15;s12s13;s14;s15;s17;s17;s4s16;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-.866,0;0,-3.4641,0;-3,-3.4641,0;-3.5,-2.5981,0;-.5,-2.5981,0;-.5,-4.3301,0;-2,-3.4641,0;-3,-1.7321,0;-2,-1.7321,0;-1.5,-2.5981,0;-1.5,-4.3301,0;-4.6445,-1.1335,0;-2.5,-2.5981,0;-1.1961,-6.0535,0;-3.1445,-4.9287,0;-.5,-2.5981,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;.383,-3.1427,0;.383,-3.7855,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-.5868,-2.1057,0;-.0302,-2.4271,0;-.0302,-4.5011,0;-.5868,-4.8225,0;-1.5,-3.4641,0;-2.9132,-1.2396,0;-4.8155,-1.6034,0;-4.4735,-.6637,0;-5.1143,-.9625,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-2.75,-3.0311,0;-1.6885,-6.1404,0;-.7037,-5.9667,0;-1.1093,-6.5459,0;-2.9735,-5.3985,0;-3.3155,-4.4588,0;-3.6143,-5.0997,0;1.25,1.299,0;

Duplicates ChEBI181972

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181972.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181972.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181972.sdf

Formula	C₂₁H₂₉ClO₂
MW	348.91
InChIKey	SJGGZNSVPHOEPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	5.9818
PSA	29.46
MR	100.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.95458
PM7_Total_Energy_ev	-3829.30415
PM7_Electronic_Energy_ev	-34950.38424
PM7_Dipole_Debye	5.77443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.497
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	335.55
PM7_COSMO_Volue_cubic_ang	428.75
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.497
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.3565
PM7_Electronigativity_ev	4.3565
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.291884102161575
OPENEYE_Name	(1~{S},10~{R},11~{S},14~{S})-5-chloro-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.0^{1,14}.0^{3,8}]octadeca-3,5,7-trien-6-ol
SMILES	c1c2c(cc(c1O)Cl)OC34CCCC(C3CCC(C4(C2)C)C)(C)C
Canonical_SMILES	Clc1cc2O[C@@]34CCCC([C@@H]3CC[C@@H]([C@]4(Cc2cc1O)C)C)(C)C
InChI	1/C21H29ClO2/c1-13-6-7-18-19(2,3)8-5-9-21(18)20(13,4)12-14-10-16(23)15(22)11-17(14)24-21/h10-11,13,18,23H,5-9,12H2,1-4H3
InChI_3D	1S/C21H29ClO2/c1-13-6-7-18-19(2,3)8-5-9-21(18)20(13,4)12-14-10-16(23)15(22)11-17(14)24-21/h10-11,13,18,23H,5-9,12H2,1-4H3/t13-,18-,20+,21-/m0/s1
AuxInfo	1/0/N:18,20,21,19,8,10,9,12,11,1,2,7,14,3,6,5,4,13,17,15,16,24,23,22/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;s9;s8;s8;s9;s10;s7s14;s11s13s15;s12s13;s14;s15;s17;s17;s4s16;s5;s6;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-.866,0;0,-3.4641,0;-3,-3.4641,0;-3.5,-2.5981,0;-.5,-2.5981,0;-.5,-4.3301,0;-2,-3.4641,0;-3,-1.7321,0;-2,-1.7321,0;-1.5,-2.5981,0;-1.5,-4.3301,0;-4.6445,-1.1335,0;-2.5,-2.5981,0;-1.1961,-6.0535,0;-3.1445,-4.9287,0;-.5,-2.5981,0;1.5,.866,0;2.5,-.866,0;-.25,.433,0;1.25,-2.1651,0;-1.9698,-.695,0;-1.4132,-.3736,0;.383,-3.1427,0;.383,-3.7855,0;-2.9132,-3.9565,0;-3.4698,-3.6351,0;-3.883,-2.9195,0;-3.883,-2.2767,0;-.5868,-2.1057,0;-.0302,-2.4271,0;-.0302,-4.5011,0;-.5868,-4.8225,0;-1.5,-3.4641,0;-2.9132,-1.2396,0;-4.8155,-1.6034,0;-4.4735,-.6637,0;-5.1143,-.9625,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-2.75,-3.0311,0;-1.6885,-6.1404,0;-.7037,-5.9667,0;-1.1093,-6.5459,0;-2.9735,-5.3985,0;-3.3155,-4.4588,0;-3.6143,-5.0997,0;1.25,1.299,0;
Duplicates	ChEBI181972
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181972.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181972.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181972.sdf