CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185955 (2527775)

Formula C₂₉H₄₈O₃

MW 444.7

InChIKey KLXZXFRWEQWLFD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 9

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 6.5

logP 6.7729

PSA 54.37

MR 135.743

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.83549

PM7_Total_Energy_ev -5097.98416

PM7_Electronic_Energy_ev -51177.94202

PM7_Dipole_Debye 5.18813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.625

PM7_LUMO_Energy_ev 0.805

PM7_COSMO_Area_square_ang 497.3

PM7_COSMO_Volue_cubic_ang 619.32

PM7_Electron_Affinity_ev -0.805

PM7_Ionization_Energy_ev 9.625

PM7_Energy_Gap_ev 10.43

PM7_Global_Hardness_ev 5.215

PM7_Global_Softness_ev 0.19175455417066156

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -1.30375

PM7_Electrophilicity_ev 1.8646308724832215

OPENEYE_Name (1~{R},4~{a}~{R},6~{S},8~{a}~{S})-6-hydroxy-8~{a}-methyl-5-methylene-1-[2-[(1~{R},4~{R})-1-methyl-2-oxo-4-[(1~{R},4~{R})-1,4,5-trimethylhexyl]cyclopentyl]ethyl]decalin-2-one

SMILES C1(=C)C2CCC(=O)C(C2(CCC1O)C)CCC3(C(=O)CC(C3)C(C)CCC(C)C(C)C)C

Canonical_SMILES CC([C@@H](CC[C@H]([C@H]1CC(=O)[C@](C1)(C)CC[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H](C2=C)O)C)C)C

InChI 1/C29H48O3/c1-18(2)19(3)8-9-20(4)22-16-27(32)28(6,17-22)14-12-24-26(31)11-10-23-21(5)25(30)13-15-29(23,24)7/h18-20,22-25,30H,5,8-17H2,1-4,6-7H3

InChI_3D 1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-16-27(32)28(6,17-22)14-12-24-26(31)11-10-23-21(5)25(30)13-15-29(23,24)7/h18-20,22-25,30H,5,8-17H2,1-4,6-7H3/t19-,20-,22+,23+,24+,25+,28-,29+/m1/s1

AuxInfo 1/0/N:20,21,22,19,4,17,18,26,25,7,5,23,8,24,9,6,10,28,29,27,1,14,11,13,12,2,3,15,16,32,30,31/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3;s5;;s8;;s1s7;s1s8;s2;s6s10;s3s10;s9s11s13;s15;s16;;;;;s13;s15s23;;s25;s14s19s25;s20s21;s22s26s28;d2;d3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s32;/rC:2.6038,-1.5046,0;;-2.4989,4.8334,0;2.6037,-2.5046,0;0,-1.0057,0;-3.485,4.659,0;.8679,-1.5035,0;3.4735,.0022,0;2.6012,.5067,0;-2.7233,3.2272,0;1.7371,-1.0057,0;3.4748,-1.0035,0;.8679,.5078,0;-3.6261,3.6673,0;-2.0313,3.9494,0;1.7358,0,0;-1.2022,4.5085,0;2.6037,-.4968,0;-3.2859,1.6807,0;-6.5349,-1.3925,0;-5.9378,-2.6745,0;-4.3133,-1.1379,0;-.2596,1.8462,0;-.9038,2.611,0;-4.5679,1.0836,0;-4.9104,.1441,0;-4.2255,2.0232,0;-5.5953,-1.735,0;-5.2529,-.7954,0;-.8675,.4975,0;-2.0598,5.7318,0;5.1981,-.699,0;2.1706,-2.7545,0;3.0367,-2.7547,0;-.1701,-1.4759,0;-.4925,-.9193,0;-3.9847,4.6769,0;-3.5198,5.1578,0;1.1888,-1.887,0;.5468,-1.8868,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;-2.3284,2.9204,0;-2.9876,2.8028,0;1.3044,-.7552,0;3.6455,-1.4734,0;1.19,.8902,0;-4.1111,3.7888,0;-1.4818,4.9231,0;-.9226,4.094,0;-.7876,4.7881,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;-3.4572,1.2109,0;-2.8162,1.5095,0;-3.1147,2.1504,0;-6.3636,-.9227,0;-6.7061,-1.8623,0;-7.0046,-1.2213,0;-6.4076,-2.5033,0;-5.468,-2.8457,0;-6.109,-3.1443,0;-4.4846,-1.6077,0;-4.1421,-.6681,0;-3.8436,-1.3091,0;-.642,1.5241,0;.1228,2.1683,0;-.5214,2.9331,0;-1.2862,2.2889,0;-4.0982,.9124,0;-5.0377,1.2549,0;-5.3802,.3153,0;-4.4406,-.0271,0;-4.6952,2.1944,0;-5.1256,-1.9062,0;-5.7226,-.6242,0;5.5196,-1.0819,0;

Duplicates CHEMBL5185955

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185955.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185955.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185955.sdf

Formula	C₂₉H₄₈O₃
MW	444.7
InChIKey	KLXZXFRWEQWLFD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	9
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	6.5
logP	6.7729
PSA	54.37
MR	135.743
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.83549
PM7_Total_Energy_ev	-5097.98416
PM7_Electronic_Energy_ev	-51177.94202
PM7_Dipole_Debye	5.18813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.625
PM7_LUMO_Energy_ev	0.805
PM7_COSMO_Area_square_ang	497.3
PM7_COSMO_Volue_cubic_ang	619.32
PM7_Electron_Affinity_ev	-0.805
PM7_Ionization_Energy_ev	9.625
PM7_Energy_Gap_ev	10.43
PM7_Global_Hardness_ev	5.215
PM7_Global_Softness_ev	0.19175455417066156
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-1.30375
PM7_Electrophilicity_ev	1.8646308724832215
OPENEYE_Name	(1~{R},4~{a}~{R},6~{S},8~{a}~{S})-6-hydroxy-8~{a}-methyl-5-methylene-1-[2-[(1~{R},4~{R})-1-methyl-2-oxo-4-[(1~{R},4~{R})-1,4,5-trimethylhexyl]cyclopentyl]ethyl]decalin-2-one
SMILES	C1(=C)C2CCC(=O)C(C2(CCC1O)C)CCC3(C(=O)CC(C3)C(C)CCC(C)C(C)C)C
Canonical_SMILES	CC([C@@H](CC[C@H]([C@H]1CC(=O)[C@](C1)(C)CC[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H](C2=C)O)C)C)C
InChI	1/C29H48O3/c1-18(2)19(3)8-9-20(4)22-16-27(32)28(6,17-22)14-12-24-26(31)11-10-23-21(5)25(30)13-15-29(23,24)7/h18-20,22-25,30H,5,8-17H2,1-4,6-7H3
InChI_3D	1S/C29H48O3/c1-18(2)19(3)8-9-20(4)22-16-27(32)28(6,17-22)14-12-24-26(31)11-10-23-21(5)25(30)13-15-29(23,24)7/h18-20,22-25,30H,5,8-17H2,1-4,6-7H3/t19-,20-,22+,23+,24+,25+,28-,29+/m1/s1
AuxInfo	1/0/N:20,21,22,19,4,17,18,26,25,7,5,23,8,24,9,6,10,28,29,27,1,14,11,13,12,2,3,15,16,32,30,31/E:(1,2)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;s3;s5;;s8;;s1s7;s1s8;s2;s6s10;s3s10;s9s11s13;s15;s16;;;;;s13;s15s23;;s25;s14s19s25;s20s21;s22s26s28;d2;d3;s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s32;/rC:2.6038,-1.5046,0;;-2.4989,4.8334,0;2.6037,-2.5046,0;0,-1.0057,0;-3.485,4.659,0;.8679,-1.5035,0;3.4735,.0022,0;2.6012,.5067,0;-2.7233,3.2272,0;1.7371,-1.0057,0;3.4748,-1.0035,0;.8679,.5078,0;-3.6261,3.6673,0;-2.0313,3.9494,0;1.7358,0,0;-1.2022,4.5085,0;2.6037,-.4968,0;-3.2859,1.6807,0;-6.5349,-1.3925,0;-5.9378,-2.6745,0;-4.3133,-1.1379,0;-.2596,1.8462,0;-.9038,2.611,0;-4.5679,1.0836,0;-4.9104,.1441,0;-4.2255,2.0232,0;-5.5953,-1.735,0;-5.2529,-.7954,0;-.8675,.4975,0;-2.0598,5.7318,0;5.1981,-.699,0;2.1706,-2.7545,0;3.0367,-2.7547,0;-.1701,-1.4759,0;-.4925,-.9193,0;-3.9847,4.6769,0;-3.5198,5.1578,0;1.1888,-1.887,0;.5468,-1.8868,0;3.6445,.472,0;3.966,-.0843,0;2.2783,.8885,0;2.922,.8902,0;-2.3284,2.9204,0;-2.9876,2.8028,0;1.3044,-.7552,0;3.6455,-1.4734,0;1.19,.8902,0;-4.1111,3.7888,0;-1.4818,4.9231,0;-.9226,4.094,0;-.7876,4.7881,0;2.8521,-.0629,0;2.3553,-.9307,0;3.0376,-.7452,0;-3.4572,1.2109,0;-2.8162,1.5095,0;-3.1147,2.1504,0;-6.3636,-.9227,0;-6.7061,-1.8623,0;-7.0046,-1.2213,0;-6.4076,-2.5033,0;-5.468,-2.8457,0;-6.109,-3.1443,0;-4.4846,-1.6077,0;-4.1421,-.6681,0;-3.8436,-1.3091,0;-.642,1.5241,0;.1228,2.1683,0;-.5214,2.9331,0;-1.2862,2.2889,0;-4.0982,.9124,0;-5.0377,1.2549,0;-5.3802,.3153,0;-4.4406,-.0271,0;-4.6952,2.1944,0;-5.1256,-1.9062,0;-5.7226,-.6242,0;5.5196,-1.0819,0;
Duplicates	CHEMBL5185955
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185955.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185955.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185955.sdf