CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190119 (2532294)

Formula C₃₂H₄₆O₄

MW 494.71

InChIKey VOPBJYDCUMJXOI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.13

logP 7.6501

PSA 55.76

MR 148.885

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.32664

PM7_Total_Energy_ev -5732.93194

PM7_Electronic_Energy_ev -62297.01355

PM7_Dipole_Debye 3.80155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 483.06

PM7_COSMO_Volue_cubic_ang 659.27

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -4.693

PM7_Electronigativity_ev 4.693

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 2.4976467452937174

OPENEYE_Name (4~{R})-4-[(~{E},1~{R})-5-[(1~{R},4~{a}~{R},8~{a}~{R})-2,5,5,8~{a}-tetramethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]-1-hydroxy-3-methyl-pent-2-enyl]-6,8-dimethoxy-tetralin-1-one

SMILES c1c2c(c(cc1OC)OC)C(=O)CCC2C(C=C(C)CCC3C(=CCC4C3(CCCC4(C)C)C)C)O

Canonical_SMILES COc1cc(OC)c2c(c1)[C@@H](CCC2=O)[C@@H](/C=C(/CC[C@@H]1C(=CC[C@H]2[C@@]1(C)CCCC2(C)C)C)C)O

InChI 1/C32H46O4/c1-20(9-12-25-21(2)10-14-29-31(3,4)15-8-16-32(25,29)5)17-27(34)23-11-13-26(33)30-24(23)18-22(35-6)19-28(30)36-7/h10,17-19,23,25,27,29,34H,8-9,11-16H2,1-7H3

InChI_3D 1S/C32H46O4/c1-20(9-12-25-21(2)10-14-29-31(3,4)15-8-16-32(25,29)5)17-27(34)23-11-13-26(33)30-24(23)18-22(35-6)19-28(30)36-7/h10,17-19,23,25,27,29,34H,8-9,11-16H2,1-7H3/b20-17+/t23-,25-,27-,29-,32+/m1/s1

AuxInfo 1/0/N:24,23,26,27,25,28,29,15,30,7,14,31,13,12,17,16,10,1,2,11,9,5,18,4,19,8,32,6,20,3,22,21,33,34,35,36/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3;d7;;w10;s7;s8;s13;;s15;s15;s4s14;s9;s12;s16s19s20;s17s20;s9;s11;s21;s22;s22;;;s11;s19s30;s10s18;d8;s32;s5s28;s6s29;s1;s2;s7;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s34;/rC:.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;.8679,-.4978,0;-1.1646,7.7703,0;2.6038,-.4989,0;-1.1594,6.7646,0;1.3098,3.0396,0;1.6482,3.9806,0;-.2993,8.2826,0;3.4748,.0022,0;3.4735,1.0079,0;2.3154,6.7849,0;1.447,6.2792,0;2.3089,7.7905,0;2.6012,1.5124,0;-.2889,6.2713,0;.5712,7.7793,0;.5777,6.7736,0;1.434,8.2905,0;-2.0221,6.2589,0;2.6324,4.158,0;-.2904,7.2701,0;.297,9.6209,0;2.5498,9.6386,0;-1.732,1.0007,0;.0014,-1.9975,0;1.0025,4.7442,0;.3568,5.5077,0;1.9555,2.276,0;2.6037,-1.4989,0;2.7191,2.9217,0;-.8675,1.5032,0;.8676,-1.4978,0;.8679,2.0135,0;-.4327,-.2506,0;-1.5996,8.0168,0;.8177,2.9509,0;-.6234,8.6633,0;.0208,8.6667,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.8073,6.8744,0;2.4886,6.3158,0;1.7701,5.8977,0;1.1277,5.8944,0;2.4775,8.2613,0;2.8018,7.7066,0;2.922,1.8959,0;-.608,5.8864,0;1.0064,7.5332,0;-1.7692,5.8275,0;-2.4534,6.006,0;-2.2749,6.6902,0;2.7211,3.6659,0;2.5437,4.65,0;3.1244,4.2467,0;-.0421,7.7041,0;-.5386,6.8361,0;-.7244,7.5183,0;-.0831,9.2961,0;.6772,9.9457,0;-.0278,10.001,0;2.1646,9.9574,0;2.935,9.3198,0;2.8686,10.0238,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;-.2485,-1.5644,0;-.4317,-2.2474,0;.2513,-2.4306,0;.6207,4.4213,0;1.3843,5.067,0;.7386,5.8306,0;-.025,5.1849,0;1.5737,1.9531,0;3.1896,2.7525,0;

Duplicates CHEMBL5190119

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190119.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190119.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190119.sdf

Formula	C₃₂H₄₆O₄
MW	494.71
InChIKey	VOPBJYDCUMJXOI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.13
logP	7.6501
PSA	55.76
MR	148.885
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.32664
PM7_Total_Energy_ev	-5732.93194
PM7_Electronic_Energy_ev	-62297.01355
PM7_Dipole_Debye	3.80155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	483.06
PM7_COSMO_Volue_cubic_ang	659.27
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-4.693
PM7_Electronigativity_ev	4.693
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	2.4976467452937174
OPENEYE_Name	(4~{R})-4-[(~{E},1~{R})-5-[(1~{R},4~{a}~{R},8~{a}~{R})-2,5,5,8~{a}-tetramethyl-1,4,4~{a},6,7,8-hexahydronaphthalen-1-yl]-1-hydroxy-3-methyl-pent-2-enyl]-6,8-dimethoxy-tetralin-1-one
SMILES	c1c2c(c(cc1OC)OC)C(=O)CCC2C(C=C(C)CCC3C(=CCC4C3(CCCC4(C)C)C)C)O
Canonical_SMILES	COc1cc(OC)c2c(c1)[C@@H](CCC2=O)[C@@H](/C=C(/CC[C@@H]1C(=CC[C@H]2[C@@]1(C)CCCC2(C)C)C)C)O
InChI	1/C32H46O4/c1-20(9-12-25-21(2)10-14-29-31(3,4)15-8-16-32(25,29)5)17-27(34)23-11-13-26(33)30-24(23)18-22(35-6)19-28(30)36-7/h10,17-19,23,25,27,29,34H,8-9,11-16H2,1-7H3
InChI_3D	1S/C32H46O4/c1-20(9-12-25-21(2)10-14-29-31(3,4)15-8-16-32(25,29)5)17-27(34)23-11-13-26(33)30-24(23)18-22(35-6)19-28(30)36-7/h10,17-19,23,25,27,29,34H,8-9,11-16H2,1-7H3/b20-17+/t23-,25-,27-,29-,32+/m1/s1
AuxInfo	1/0/N:24,23,26,27,25,28,29,15,30,7,14,31,13,12,17,16,10,1,2,11,9,5,18,4,19,8,32,6,20,3,22,21,33,34,35,36/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3;d7;;w10;s7;s8;s13;;s15;s15;s4s14;s9;s12;s16s19s20;s17s20;s9;s11;s21;s22;s22;;;s11;s19s30;s10s18;d8;s32;s5s28;s6s29;s1;s2;s7;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s34;/rC:.8679,1.5135,0;;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;.8679,-.4978,0;-1.1646,7.7703,0;2.6038,-.4989,0;-1.1594,6.7646,0;1.3098,3.0396,0;1.6482,3.9806,0;-.2993,8.2826,0;3.4748,.0022,0;3.4735,1.0079,0;2.3154,6.7849,0;1.447,6.2792,0;2.3089,7.7905,0;2.6012,1.5124,0;-.2889,6.2713,0;.5712,7.7793,0;.5777,6.7736,0;1.434,8.2905,0;-2.0221,6.2589,0;2.6324,4.158,0;-.2904,7.2701,0;.297,9.6209,0;2.5498,9.6386,0;-1.732,1.0007,0;.0014,-1.9975,0;1.0025,4.7442,0;.3568,5.5077,0;1.9555,2.276,0;2.6037,-1.4989,0;2.7191,2.9217,0;-.8675,1.5032,0;.8676,-1.4978,0;.8679,2.0135,0;-.4327,-.2506,0;-1.5996,8.0168,0;.8177,2.9509,0;-.6234,8.6633,0;.0208,8.6667,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;2.8073,6.8744,0;2.4886,6.3158,0;1.7701,5.8977,0;1.1277,5.8944,0;2.4775,8.2613,0;2.8018,7.7066,0;2.922,1.8959,0;-.608,5.8864,0;1.0064,7.5332,0;-1.7692,5.8275,0;-2.4534,6.006,0;-2.2749,6.6902,0;2.7211,3.6659,0;2.5437,4.65,0;3.1244,4.2467,0;-.0421,7.7041,0;-.5386,6.8361,0;-.7244,7.5183,0;-.0831,9.2961,0;.6772,9.9457,0;-.0278,10.001,0;2.1646,9.9574,0;2.935,9.3198,0;2.8686,10.0238,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.1643,.7494,0;-.2485,-1.5644,0;-.4317,-2.2474,0;.2513,-2.4306,0;.6207,4.4213,0;1.3843,5.067,0;.7386,5.8306,0;-.025,5.1849,0;1.5737,1.9531,0;3.1896,2.7525,0;
Duplicates	CHEMBL5190119
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190119.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190119.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190119.sdf