CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178627 (94735)

Formula C₂₇H₄₃ClO₃

MW 451.09

InChIKey YBTPGKMEEDFQBI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.32

logP 5.922

PSA 60.69

MR 132.198

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.59044

PM7_Total_Energy_ev -5050.79852

PM7_Electronic_Energy_ev -47745.09396

PM7_Dipole_Debye 5.85541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 483.62

PM7_COSMO_Volue_cubic_ang 599.94

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -4.3555

PM7_Electronigativity_ev 4.3555

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 2.197935378287568

OPENEYE_Name (1~{R},2~{R},3~{R},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-chloro-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(C(C1O)Cl)O

Canonical_SMILES O[C@@H]1C/C(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C(=C)[C@H]([C@@H]1Cl)O

InChI 1/C27H43ClO3/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(29)24(28)25(30)18(20)2/h10-11,17,21-25,29-31H,2,6-9,12-16H2,1,3-5H3

InChI_3D 1S/C27H43ClO3/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(29)24(28)25(30)18(20)2/h10-11,17,21-25,29-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24-,25-,27-/m1/s1

AuxInfo 1/0/N:20,4,21,22,19,23,9,24,8,6,5,11,10,25,12,7,26,1,3,2,15,14,16,17,13,27,18,31,29,28,30/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;s1;s3s10;s11;s7;s13s16;s12s14s15;s18;;;;;s23;s23;s15s20s24;s21s22s25;s13;s16;s27;s17;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;/rC:-.8672,-3.4944,0;.0006,-2.9974,0;.868,-.4979,0;-1.7322,-2.9927,0;.0011,-1.9974,0;.8674,-1.4979,0;.8678,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;-.8678,-4.4996,0;1.736,-.0013,0;2.6938,1.3168,0;.8672,-4.5006,0;-.0006,-5.0078,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;-1.8521,-4.3235,0;1.4713,-6.143,0;-.558,6.1632,0;-.6453,-5.7722,0;-1.7312,-2.4927,0;-2.1657,-3.2418,0;-.4317,-1.7472,0;1.3003,-1.7481,0;1.3602,-3.582,0;1.0382,-3.0253,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;-1.0409,-4.9687,0;1.3035,.2496,0;3.1268,1.5668,0;1.3595,-4.4131,0;.3214,-5.3904,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-2.1745,-4.7057,0;1.964,-6.2282,0;-.9625,6.4572,0;

Duplicates ChEBI178627;ChEBI178629

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178627.sdf

Formula	C₂₇H₄₃ClO₃
MW	451.09
InChIKey	YBTPGKMEEDFQBI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.32
logP	5.922
PSA	60.69
MR	132.198
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.59044
PM7_Total_Energy_ev	-5050.79852
PM7_Electronic_Energy_ev	-47745.09396
PM7_Dipole_Debye	5.85541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	483.62
PM7_COSMO_Volue_cubic_ang	599.94
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-4.3555
PM7_Electronigativity_ev	4.3555
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	2.197935378287568
OPENEYE_Name	(1~{R},2~{R},3~{R},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-chloro-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3C(C)CCCC(C)(C)O)C)CC(C(C1O)Cl)O
Canonical_SMILES	O[C@@H]1C/C(=C/C=C/2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C(=C)[C@H]([C@@H]1Cl)O
InChI	1/C27H43ClO3/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(29)24(28)25(30)18(20)2/h10-11,17,21-25,29-31H,2,6-9,12-16H2,1,3-5H3
InChI_3D	1S/C27H43ClO3/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(29)24(28)25(30)18(20)2/h10-11,17,21-25,29-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24-,25-,27-/m1/s1
AuxInfo	1/0/N:20,4,21,22,19,23,9,24,8,6,5,11,10,25,12,7,26,1,3,2,15,14,16,17,13,27,18,31,29,28,30/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;w2;w3s5;s2;s3;s8;;s10;s9;s1;s3s10;s11;s7;s13s16;s12s14s15;s18;;;;;s23;s23;s15s20s24;s21s22s25;s13;s16;s27;s17;s4;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;/rC:-.8672,-3.4944,0;.0006,-2.9974,0;.868,-.4979,0;-1.7322,-2.9927,0;.0011,-1.9974,0;.8674,-1.4979,0;.8678,-3.4954,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;-.8678,-4.4996,0;1.736,-.0013,0;2.6938,1.3168,0;.8672,-4.5006,0;-.0006,-5.0078,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;1.9822,2.9156,0;.3555,6.5699,0;-1.8521,-4.3235,0;1.4713,-6.143,0;-.558,6.1632,0;-.6453,-5.7722,0;-1.7312,-2.4927,0;-2.1657,-3.2418,0;-.4317,-1.7472,0;1.3003,-1.7481,0;1.3602,-3.582,0;1.0382,-3.0253,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;-1.0409,-4.9687,0;1.3035,.2496,0;3.1268,1.5668,0;1.3595,-4.4131,0;.3214,-5.3904,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;1.5254,2.7122,0;-2.1745,-4.7057,0;1.964,-6.2282,0;-.9625,6.4572,0;
Duplicates	ChEBI178627;ChEBI178629
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178627.sdf