CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50742 (14524)

Formula C₂₂H₂₇ClO₃

MW 374.91

InChIKey DUSHUSLJJMDGTE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 4.0368

PSA 54.37

MR 102.226

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.00731

PM7_Total_Energy_ev -4219.07117

PM7_Electronic_Energy_ev -37516.75208

PM7_Dipole_Debye 5.47465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.694

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 352.35

PM7_COSMO_Volue_cubic_ang 451.93

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 9.694

PM7_Energy_Gap_ev 8.736

PM7_Global_Hardness_ev 4.368

PM7_Global_Softness_ev 0.22893772893772893

PM7_Chemical_Potential_ev -5.326

PM7_Electronigativity_ev 5.326

PM7_Back_Donation_Energy_ev -1.092

PM7_Electrophilicity_ev 3.247055402930403

OPENEYE_Name (1~{S},2~{S},3~{S},5~{R},11~{R},12~{S},15~{R},16~{S})-15-acetyl-9-chloro-15-hydroxy-2,16-dimethyl-pentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadeca-7,9-dien-6-one

SMILES C1=C2C(=CC3C(C2(C4CC4C1=O)C)CCC5(C3CCC5(C(=O)C)O)C)Cl

Canonical_SMILES O=C1C=C2C(=C[C@@H]3[C@@H]([C@]2([C@@H]2[C@H]1C2)C)CC[C@]1([C@H]3CC[C@]1(O)C(=O)C)C)Cl

InChI 1/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3

InChI_3D 1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1

AuxInfo 1/0/N:20,22,21,8,7,10,9,11,2,1,6,12,13,15,14,16,3,4,5,19,17,18,26,24,23,25/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;;;s7;s8;;s2;s5s11;s8s12;s7s12;s11s13;s3s14s16;s6s9;s10s15s18;s6;s17;s19;d5;d6;s18;s4;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:;-2,-1.7321,0;-.5,-.866,0;-1.5,-.866,0;1,0,0;-3.0441,-6.5888,0;-2.9781,-3.672,0;0,-3.4641,0;-3.0827,-4.6665,0;-.5,-4.3301,0;2,-1.732,0;-1.5,-2.5981,0;1.5,-.866,0;-.5,-2.5981,0;-2,-3.4641,0;1,-1.732,0;0,-1.7321,0;-2.1691,-5.0733,0;-1.5,-4.3301,0;-2.5441,-7.4548,0;.875,-3.2476,0;-1.0933,-5.2437,0;1.5,.866,0;-4.0441,-6.5888,0;-.7534,-6.1019,0;-2,0,0;-.25,.433,0;-2.5,-1.7321,0;-3.4781,-3.672,0;-3.0304,-3.1748,0;.383,-3.1427,0;.383,-3.7855,0;-3.2372,-5.1421,0;-3.5717,-4.5626,0;-.0302,-4.5011,0;-.5868,-4.8225,0;2.4698,-1.561,0;2.0868,-2.2245,0;-1.25,-3.0311,0;1.933,-.616,0;-.75,-2.1651,0;-2.2939,-3.0596,0;.75,-1.299,0;-2.1111,-7.2048,0;-2.2941,-7.8879,0;-2.9771,-7.7048,0;.442,-3.4976,0;1.308,-2.9976,0;1.125,-3.6806,0;-1.55,-5.447,0;-.6365,-5.0403,0;-.8899,-5.7004,0;-.8056,-6.5992,0;

Duplicates ChEBI50742

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50742.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50742.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50742.sdf

Formula	C₂₂H₂₇ClO₃
MW	374.91
InChIKey	DUSHUSLJJMDGTE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	4.0368
PSA	54.37
MR	102.226
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.00731
PM7_Total_Energy_ev	-4219.07117
PM7_Electronic_Energy_ev	-37516.75208
PM7_Dipole_Debye	5.47465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.694
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	352.35
PM7_COSMO_Volue_cubic_ang	451.93
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	9.694
PM7_Energy_Gap_ev	8.736
PM7_Global_Hardness_ev	4.368
PM7_Global_Softness_ev	0.22893772893772893
PM7_Chemical_Potential_ev	-5.326
PM7_Electronigativity_ev	5.326
PM7_Back_Donation_Energy_ev	-1.092
PM7_Electrophilicity_ev	3.247055402930403
OPENEYE_Name	(1~{S},2~{S},3~{S},5~{R},11~{R},12~{S},15~{R},16~{S})-15-acetyl-9-chloro-15-hydroxy-2,16-dimethyl-pentacyclo[9.7.0.0^{2,8}.0^{3,5}.0^{12,16}]octadeca-7,9-dien-6-one
SMILES	C1=C2C(=CC3C(C2(C4CC4C1=O)C)CCC5(C3CCC5(C(=O)C)O)C)Cl
Canonical_SMILES	O=C1C=C2C(=C[C@@H]3[C@@H]([C@]2([C@@H]2[C@H]1C2)C)CC[C@]1([C@H]3CC[C@]1(O)C(=O)C)C)Cl
InChI	1/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3
InChI_3D	1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1
AuxInfo	1/0/N:20,22,21,8,7,10,9,11,2,1,6,12,13,15,14,16,3,4,5,19,17,18,26,24,23,25/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;;;s7;s8;;s2;s5s11;s8s12;s7s12;s11s13;s3s14s16;s6s9;s10s15s18;s6;s17;s19;d5;d6;s18;s4;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:;-2,-1.7321,0;-.5,-.866,0;-1.5,-.866,0;1,0,0;-3.0441,-6.5888,0;-2.9781,-3.672,0;0,-3.4641,0;-3.0827,-4.6665,0;-.5,-4.3301,0;2,-1.732,0;-1.5,-2.5981,0;1.5,-.866,0;-.5,-2.5981,0;-2,-3.4641,0;1,-1.732,0;0,-1.7321,0;-2.1691,-5.0733,0;-1.5,-4.3301,0;-2.5441,-7.4548,0;.875,-3.2476,0;-1.0933,-5.2437,0;1.5,.866,0;-4.0441,-6.5888,0;-.7534,-6.1019,0;-2,0,0;-.25,.433,0;-2.5,-1.7321,0;-3.4781,-3.672,0;-3.0304,-3.1748,0;.383,-3.1427,0;.383,-3.7855,0;-3.2372,-5.1421,0;-3.5717,-4.5626,0;-.0302,-4.5011,0;-.5868,-4.8225,0;2.4698,-1.561,0;2.0868,-2.2245,0;-1.25,-3.0311,0;1.933,-.616,0;-.75,-2.1651,0;-2.2939,-3.0596,0;.75,-1.299,0;-2.1111,-7.2048,0;-2.2941,-7.8879,0;-2.9771,-7.7048,0;.442,-3.4976,0;1.308,-2.9976,0;1.125,-3.6806,0;-1.55,-5.447,0;-.6365,-5.0403,0;-.8899,-5.7004,0;-.8056,-6.5992,0;
Duplicates	ChEBI50742
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50742.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50742.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50742.sdf