CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194046 (2536614)

Formula C₂₀H₃₂O₃

MW 320.47

InChIKey GJVNXDMBRDXARQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 3.2943

PSA 52.99

MR 92.5486

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.16041

PM7_Total_Energy_ev -3773.85079

PM7_Electronic_Energy_ev -34847.84564

PM7_Dipole_Debye 3.8649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev 1.009

PM7_COSMO_Area_square_ang 312.37

PM7_COSMO_Volue_cubic_ang 415.75

PM7_Electron_Affinity_ev -1.009

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 10.733

PM7_Global_Hardness_ev 5.3665

PM7_Global_Softness_ev 0.18634119072020872

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.341625

PM7_Electrophilicity_ev 1.7691052128948104

OPENEYE_Name (1~{S},2~{R},3~{S},4~{S},7~{S},11~{S},12~{R},14~{S},16~{S})-4,11,12,16-tetramethyl-8-methylene-15-oxatetracyclo[9.4.1.0^{1,14}.0^{2,7}]hexadecane-3,4-diol

SMILES C1(=C)CCC2(C(CC3C(C2C)(O3)C4C1CCC(C4O)(C)O)C)C

Canonical_SMILES C=C1CC[C@@]2(C)[C@H](C)C[C@H]3[C@@]([C@@H]4[C@@H]1CC[C@]([C@H]4O)(C)O)([C@H]2C)O3

InChI 1/C20H32O3/c1-11-6-8-18(4)12(2)10-15-20(23-15,13(18)3)16-14(11)7-9-19(5,22)17(16)21/h12-17,21-22H,1,6-10H2,2-5H3

InChI_3D 1S/C20H32O3/c1-11-6-8-18(4)12(2)10-15-20(23-15,13(18)3)16-14(11)7-9-19(5,22)17(16)21/h12-17,21-22H,1,6-10H2,2-5H3/t12-,13+,14-,15+,16-,17+,18+,19+,20-/m1/s1

AuxInfo 1/0/N:2,17,18,19,20,3,5,4,6,7,1,10,11,8,12,9,13,14,16,15,22,23,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;s1s5;s8;s7;;s7;s9;s4s10s11;s9s11s12;s6s13;s10;s11;s14;s16;s12s15;s13;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:;1,0,0;-.5,-.866,0;-1,-1.7321,0;-3.8485,.3481,0;-2.8637,.5218,0;-2.6133,-3.9249,0;-4.1905,-.5916,0;-3.5478,-1.3576,0;-1.6736,-3.5829,0;-2.266,-1.9553,0;-3.3794,-3.2821,0;-2.563,-1.184,0;-1.5,-2.5981,0;-3.2057,-2.2973,0;-2.2209,-.2443,0;-1.3698,-5.3063,0;-3.141,-.4397,0;.1445,-3.1966,0;-1.0961,1.0963,0;-4.1454,-2.6393,0;-2.563,-2.934,0;-1.3549,-.7443,0;1.25,.433,0;1.25,-.433,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.3409,.4349,0;-3.8485,.8481,0;-3.0347,.9916,0;-2.4307,.7718,0;-2.3633,-4.3579,0;-2.9964,-4.2463,0;-4.6236,-.3416,0;-3.9808,-1.6076,0;-1.1736,-3.5829,0;-1.883,-1.6339,0;-3.7008,-3.6651,0;-2.0705,-1.2708,0;-.8774,-5.2195,0;-1.8622,-5.3931,0;-1.2829,-5.7987,0;-3.5741,-.6897,0;-2.708,-.1897,0;-3.391,-.0067,0;-.0265,-3.6665,0;.3155,-2.7268,0;.6143,-3.3676,0;-1.4791,1.4177,0;-.7747,1.4793,0;-.713,.7749,0;-2.996,-3.184,0;-.9219,-.4943,0;

Duplicates CHEMBL5194046

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194046.sdf

Formula	C₂₀H₃₂O₃
MW	320.47
InChIKey	GJVNXDMBRDXARQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	3.2943
PSA	52.99
MR	92.5486
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.16041
PM7_Total_Energy_ev	-3773.85079
PM7_Electronic_Energy_ev	-34847.84564
PM7_Dipole_Debye	3.8649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	1.009
PM7_COSMO_Area_square_ang	312.37
PM7_COSMO_Volue_cubic_ang	415.75
PM7_Electron_Affinity_ev	-1.009
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	10.733
PM7_Global_Hardness_ev	5.3665
PM7_Global_Softness_ev	0.18634119072020872
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.341625
PM7_Electrophilicity_ev	1.7691052128948104
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{S},7~{S},11~{S},12~{R},14~{S},16~{S})-4,11,12,16-tetramethyl-8-methylene-15-oxatetracyclo[9.4.1.0^{1,14}.0^{2,7}]hexadecane-3,4-diol
SMILES	C1(=C)CCC2(C(CC3C(C2C)(O3)C4C1CCC(C4O)(C)O)C)C
Canonical_SMILES	C=C1CC[C@@]2(C)[C@H](C)C[C@H]3[C@@]([C@@H]4[C@@H]1CC[C@]([C@H]4O)(C)O)([C@H]2C)O3
InChI	1/C20H32O3/c1-11-6-8-18(4)12(2)10-15-20(23-15,13(18)3)16-14(11)7-9-19(5,22)17(16)21/h12-17,21-22H,1,6-10H2,2-5H3
InChI_3D	1S/C20H32O3/c1-11-6-8-18(4)12(2)10-15-20(23-15,13(18)3)16-14(11)7-9-19(5,22)17(16)21/h12-17,21-22H,1,6-10H2,2-5H3/t12-,13+,14-,15+,16-,17+,18+,19+,20-/m1/s1
AuxInfo	1/0/N:2,17,18,19,20,3,5,4,6,7,1,10,11,8,12,9,13,14,16,15,22,23,21/rA:55cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;s1s5;s8;s7;;s7;s9;s4s10s11;s9s11s12;s6s13;s10;s11;s14;s16;s12s15;s13;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:;1,0,0;-.5,-.866,0;-1,-1.7321,0;-3.8485,.3481,0;-2.8637,.5218,0;-2.6133,-3.9249,0;-4.1905,-.5916,0;-3.5478,-1.3576,0;-1.6736,-3.5829,0;-2.266,-1.9553,0;-3.3794,-3.2821,0;-2.563,-1.184,0;-1.5,-2.5981,0;-3.2057,-2.2973,0;-2.2209,-.2443,0;-1.3698,-5.3063,0;-3.141,-.4397,0;.1445,-3.1966,0;-1.0961,1.0963,0;-4.1454,-2.6393,0;-2.563,-2.934,0;-1.3549,-.7443,0;1.25,.433,0;1.25,-.433,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-4.3409,.4349,0;-3.8485,.8481,0;-3.0347,.9916,0;-2.4307,.7718,0;-2.3633,-4.3579,0;-2.9964,-4.2463,0;-4.6236,-.3416,0;-3.9808,-1.6076,0;-1.1736,-3.5829,0;-1.883,-1.6339,0;-3.7008,-3.6651,0;-2.0705,-1.2708,0;-.8774,-5.2195,0;-1.8622,-5.3931,0;-1.2829,-5.7987,0;-3.5741,-.6897,0;-2.708,-.1897,0;-3.391,-.0067,0;-.0265,-3.6665,0;.3155,-2.7268,0;.6143,-3.3676,0;-1.4791,1.4177,0;-.7747,1.4793,0;-.713,.7749,0;-2.996,-3.184,0;-.9219,-.4943,0;
Duplicates	CHEMBL5194046
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194046.sdf