CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194481_t0 (2537092)

Formula C₂₆H₃₂O₅

MW 424.54

InChIKey QYCPKRJACRIBSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 5.8045

PSA 83.83

MR 121.515

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.00621

PM7_Total_Energy_ev -5102.12693

PM7_Electronic_Energy_ev -47720.28181

PM7_Dipole_Debye 4.04096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.757

PM7_COSMO_Area_square_ang 422.03

PM7_COSMO_Volue_cubic_ang 524.01

PM7_Electron_Affinity_ev 1.757

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -5.489

PM7_Electronigativity_ev 5.489

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 4.036591773847803

OPENEYE_Name (2~{R},3~{S})-4,7-dihydroxy-2,3,8-trimethyl-3-[2-[(1~{S},6~{R})-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2~{H}-benzo[g]benzofuran-6,9-dione

SMILES c1c2c(c3c(c1O)C(C(O3)C)(C)CCC4(C(=CCCC4C)C)C)C(=O)C(=C(C2=O)O)C

Canonical_SMILES Oc1cc2C(=O)C(=C(C(=O)c2c2c1[C@](C)(CC[C@@]1(C)[C@H](C)CCC=C1C)[C@H](O2)C)C)O

InChI 1/C26H32O5/c1-13-8-7-9-14(2)25(13,5)10-11-26(6)16(4)31-24-19-17(12-18(27)20(24)26)23(30)22(29)15(3)21(19)28/h8,12,14,16,27,29H,7,9-11H2,1-6H3

InChI_3D 1S/C26H32O5/c1-13-8-7-9-14(2)25(13,5)10-11-26(6)16(4)31-24-19-17(12-18(27)20(24)26)23(30)22(29)15(3)21(19)28/h8,12,14,16,27,29H,7,9-11H2,1-6H3/t14-,16-,25-,26-/m1/s1

AuxInfo 1/0/N:20,21,19,22,24,23,13,7,14,26,25,1,12,15,10,16,2,6,3,4,9,11,8,5,18,17,30,28,31,27,29/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;s3;s9;s8d10;d7;s7;s13;s14;;s4s16;s12s15;s10;s12;s15;s16;s17;s18;s17;s18s25;d8;d9;s5s16;s6;s11;s1;s7;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;/rC:2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;9.4518,2.7922,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;;8.4674,2.9682,0;10.1008,3.5529,0;9.762,4.4993,0;8.7742,4.6849,0;3.817,2.5999,0;4.224,1.6775,0;8.1286,3.9146,0;-.8675,1.5031,0;7.8216,2.2046,0;9.3846,6.325,0;3.4586,4.3128,0;4.8091,.8665,0;7.0055,5.2566,0;5.7424,2.5475,0;6.6101,3.0446,0;.8676,-1.4978,0;.8679,2.5134,0;2.814,2.4976,0;4.341,-.4975,0;-.8653,-.5012,0;2.6037,-.9989,0;9.6203,2.3214,0;10.5354,3.8002,0;10.4195,3.1676,0;9.7667,4.9993,0;10.2551,4.5826,0;8.342,4.9364,0;4.293,2.7529,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;8.2034,1.8817,0;7.4399,2.5275,0;7.4988,1.8228,0;9.8532,6.1506,0;8.916,6.4994,0;9.559,6.7936,0;2.9692,4.2104,0;3.948,4.4152,0;3.3562,4.8022,0;4.4036,.574,0;5.2146,1.1591,0;5.1017,.4611,0;6.622,4.9358,0;7.389,5.5775,0;6.6846,5.6401,0;5.4939,2.9813,0;5.991,2.1136,0;6.8587,2.6107,0;6.3616,3.4784,0;4.3412,-.9975,0;-.8646,-1.0012,0;

Duplicates CHEMBL5194481_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194481_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194481_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194481_t0.sdf

Formula	C₂₆H₃₂O₅
MW	424.54
InChIKey	QYCPKRJACRIBSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	5.8045
PSA	83.83
MR	121.515
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.00621
PM7_Total_Energy_ev	-5102.12693
PM7_Electronic_Energy_ev	-47720.28181
PM7_Dipole_Debye	4.04096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.757
PM7_COSMO_Area_square_ang	422.03
PM7_COSMO_Volue_cubic_ang	524.01
PM7_Electron_Affinity_ev	1.757
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-5.489
PM7_Electronigativity_ev	5.489
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	4.036591773847803
OPENEYE_Name	(2~{R},3~{S})-4,7-dihydroxy-2,3,8-trimethyl-3-[2-[(1~{S},6~{R})-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2~{H}-benzo[g]benzofuran-6,9-dione
SMILES	c1c2c(c3c(c1O)C(C(O3)C)(C)CCC4(C(=CCCC4C)C)C)C(=O)C(=C(C2=O)O)C
Canonical_SMILES	Oc1cc2C(=O)C(=C(C(=O)c2c2c1[C@](C)(CC[C@@]1(C)[C@H](C)CCC=C1C)[C@H](O2)C)C)O
InChI	1/C26H32O5/c1-13-8-7-9-14(2)25(13,5)10-11-26(6)16(4)31-24-19-17(12-18(27)20(24)26)23(30)22(29)15(3)21(19)28/h8,12,14,16,27,29H,7,9-11H2,1-6H3
InChI_3D	1S/C26H32O5/c1-13-8-7-9-14(2)25(13,5)10-11-26(6)16(4)31-24-19-17(12-18(27)20(24)26)23(30)22(29)15(3)21(19)28/h8,12,14,16,27,29H,7,9-11H2,1-6H3/t14-,16-,25-,26-/m1/s1
AuxInfo	1/0/N:20,21,19,22,24,23,13,7,14,26,25,1,12,15,10,16,2,6,3,4,9,11,8,5,18,17,30,28,31,27,29/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d3s4;s1d4;;s2;s3;s9;s8d10;d7;s7;s13;s14;;s4s16;s12s15;s10;s12;s15;s16;s17;s18;s17;s18s25;d8;d9;s5s16;s6;s11;s1;s7;s13;s13;s14;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;/rC:2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;3.4726,1.0054,0;2.6012,1.5124,0;3.4748,.0022,0;9.4518,2.7922,0;.8679,-.4978,0;.8679,1.5134,0;0,1.0056,0;;8.4674,2.9682,0;10.1008,3.5529,0;9.762,4.4993,0;8.7742,4.6849,0;3.817,2.5999,0;4.224,1.6775,0;8.1286,3.9146,0;-.8675,1.5031,0;7.8216,2.2046,0;9.3846,6.325,0;3.4586,4.3128,0;4.8091,.8665,0;7.0055,5.2566,0;5.7424,2.5475,0;6.6101,3.0446,0;.8676,-1.4978,0;.8679,2.5134,0;2.814,2.4976,0;4.341,-.4975,0;-.8653,-.5012,0;2.6037,-.9989,0;9.6203,2.3214,0;10.5354,3.8002,0;10.4195,3.1676,0;9.7667,4.9993,0;10.2551,4.5826,0;8.342,4.9364,0;4.293,2.7529,0;-1.1162,1.0694,0;-.6187,1.9368,0;-1.3012,1.7518,0;8.2034,1.8817,0;7.4399,2.5275,0;7.4988,1.8228,0;9.8532,6.1506,0;8.916,6.4994,0;9.559,6.7936,0;2.9692,4.2104,0;3.948,4.4152,0;3.3562,4.8022,0;4.4036,.574,0;5.2146,1.1591,0;5.1017,.4611,0;6.622,4.9358,0;7.389,5.5775,0;6.6846,5.6401,0;5.4939,2.9813,0;5.991,2.1136,0;6.8587,2.6107,0;6.3616,3.4784,0;4.3412,-.9975,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5194481_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194481_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194481_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194481_t0.sdf