CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192459 (2534845)

Formula C₂₅H₃₄O₃

MW 382.54

InChIKey ISCZTHWAHNAJAO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

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 0

XLogP3 0

XLogP 3.72

logP 4.8303

PSA 54.37

MR 115.353

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.11129

PM7_Total_Energy_ev -4414.31052

PM7_Electronic_Energy_ev -40912.03184

PM7_Dipole_Debye 7.11618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.054

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 407.97

PM7_COSMO_Volue_cubic_ang 507.81

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 9.054

PM7_Energy_Gap_ev 9.006

PM7_Global_Hardness_ev 4.503

PM7_Global_Softness_ev 0.22207417277370642

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.12575

PM7_Electrophilicity_ev 2.2997558294470353

OPENEYE_Name (1~{R},3~{S},7~{R},8~{E},11~{S},12~{R})-12-[(1~{S},2~{Z},4~{Z})-6-hydroxy-1,5-dimethyl-hexa-2,4-dienyl]-1,4-dimethyl-6-oxo-tricyclo[9.3.0.0^{3,7}]tetradeca-4,8-diene-8-carbaldehyde

SMILES C1=C(C2CC3(CCC(C3CC=C(C2C1=O)C=O)C(C=CC=C(C)CO)C)C)C

Canonical_SMILES OC/C(=CC=C/[C@@H]([C@H]1CC[C@]2([C@H]1CC=C(C=O)[C@H]1[C@H](C2)C(=CC1=O)C)C)C)/C

InChI 1/C25H34O3/c1-16(14-26)6-5-7-17(2)20-10-11-25(4)13-21-18(3)12-23(28)24(21)19(15-27)8-9-22(20)25/h5-8,12,15,17,20-22,24,26H,9-11,13-14H2,1-4H3

InChI_3D 1S/C25H34O3/c1-16(14-26)6-5-7-17(2)20-10-11-25(4)13-21-18(3)12-23(28)24(21)19(15-27)8-9-22(20)25/h5-8,12,15,17,20-22,24,26H,9-11,13-14H2,1-4H3/b7-5-,16-6-,19-8-/t17-,20+,21+,22-,24-,25+/m0/s1

AuxInfo 1/0/N:21,23,20,22,7,8,9,2,11,12,13,1,14,24,6,10,25,4,3,18,16,17,5,15,19,28,27,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;s1;s3;;s7;w7;w8;s2;;s12;;s3s5;s4s14s15;s11;s12s17;s13s14s17;s4;s10;s19;;s10;s9s18s23;d5;d6;s24;s1;s2;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;/rC:;2.8845,-1.9165,0;2.2967,-1.1075,0;-.309,-.9511,0;1,0,0;2.8192,-.2549,0;5.4389,-4.475,0;6.4048,-4.2162,0;4.7318,-3.7679,0;7.1119,-4.9233,0;2.7281,-2.9042,0;1.1845,-4.9337,0;.4774,-4.2266,0;.3436,-2.5265,0;1.309,-.9511,0;.5,-1.5388,0;1.919,-3.492,0;2.0755,-4.4797,0;.9314,-3.3355,0;-1.2601,-1.2601,0;6.8531,-5.8892,0;1.4538,-2.4829,0;4.0247,-4.9927,0;8.0778,-4.6645,0;3.7658,-4.0267,0;1.5878,.809,0;3.8189,-.281,0;9.0438,-4.4057,0;-.2939,.4045,0;3.3707,-1.7998,0;2.5806,.1846,0;5.3095,-4.958,0;6.5342,-3.7332,0;4.8612,-3.285,0;3.2253,-2.8519,0;2.9072,-3.371,0;1.4568,-5.353,0;.7959,-5.2483,0;.1627,-4.6151,0;.058,-3.9542,0;.0289,-2.9151,0;-.1132,-2.3232,0;1.6337,-.5709,0;.5,-1.0388,0;1.5655,-3.8455,0;2.2547,-4.9465,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;6.3701,-5.7598,0;7.3361,-6.0187,0;6.7237,-6.3722,0;1.0275,-2.2217,0;1.7151,-2.0566,0;1.8802,-2.7442,0;4.5076,-4.8633,0;3.5417,-5.1221,0;4.1541,-5.4756,0;8.2072,-5.1475,0;7.9484,-4.1815,0;3.6364,-3.5438,0;9.3973,-4.7592,0;

Duplicates CHEMBL5192459

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192459.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192459.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192459.sdf

Formula	C₂₅H₃₄O₃
MW	382.54
InChIKey	ISCZTHWAHNAJAO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
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	0
XLogP3	0
XLogP	3.72
logP	4.8303
PSA	54.37
MR	115.353
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.11129
PM7_Total_Energy_ev	-4414.31052
PM7_Electronic_Energy_ev	-40912.03184
PM7_Dipole_Debye	7.11618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.054
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	407.97
PM7_COSMO_Volue_cubic_ang	507.81
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	9.054
PM7_Energy_Gap_ev	9.006
PM7_Global_Hardness_ev	4.503
PM7_Global_Softness_ev	0.22207417277370642
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.12575
PM7_Electrophilicity_ev	2.2997558294470353
OPENEYE_Name	(1~{R},3~{S},7~{R},8~{E},11~{S},12~{R})-12-[(1~{S},2~{Z},4~{Z})-6-hydroxy-1,5-dimethyl-hexa-2,4-dienyl]-1,4-dimethyl-6-oxo-tricyclo[9.3.0.0^{3,7}]tetradeca-4,8-diene-8-carbaldehyde
SMILES	C1=C(C2CC3(CCC(C3CC=C(C2C1=O)C=O)C(C=CC=C(C)CO)C)C)C
Canonical_SMILES	OC/C(=CC=C/[C@@H]([C@H]1CC[C@]2([C@H]1CC=C(C=O)[C@H]1[C@H](C2)C(=CC1=O)C)C)C)/C
InChI	1/C25H34O3/c1-16(14-26)6-5-7-17(2)20-10-11-25(4)13-21-18(3)12-23(28)24(21)19(15-27)8-9-22(20)25/h5-8,12,15,17,20-22,24,26H,9-11,13-14H2,1-4H3
InChI_3D	1S/C25H34O3/c1-16(14-26)6-5-7-17(2)20-10-11-25(4)13-21-18(3)12-23(28)24(21)19(15-27)8-9-22(20)25/h5-8,12,15,17,20-22,24,26H,9-11,13-14H2,1-4H3/b7-5-,16-6-,19-8-/t17-,20+,21+,22-,24-,25+/m0/s1
AuxInfo	1/0/N:21,23,20,22,7,8,9,2,11,12,13,1,14,24,6,10,25,4,3,18,16,17,5,15,19,28,27,26/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;d1;s1;s3;;s7;w7;w8;s2;;s12;;s3s5;s4s14s15;s11;s12s17;s13s14s17;s4;s10;s19;;s10;s9s18s23;d5;d6;s24;s1;s2;s6;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s28;/rC:;2.8845,-1.9165,0;2.2967,-1.1075,0;-.309,-.9511,0;1,0,0;2.8192,-.2549,0;5.4389,-4.475,0;6.4048,-4.2162,0;4.7318,-3.7679,0;7.1119,-4.9233,0;2.7281,-2.9042,0;1.1845,-4.9337,0;.4774,-4.2266,0;.3436,-2.5265,0;1.309,-.9511,0;.5,-1.5388,0;1.919,-3.492,0;2.0755,-4.4797,0;.9314,-3.3355,0;-1.2601,-1.2601,0;6.8531,-5.8892,0;1.4538,-2.4829,0;4.0247,-4.9927,0;8.0778,-4.6645,0;3.7658,-4.0267,0;1.5878,.809,0;3.8189,-.281,0;9.0438,-4.4057,0;-.2939,.4045,0;3.3707,-1.7998,0;2.5806,.1846,0;5.3095,-4.958,0;6.5342,-3.7332,0;4.8612,-3.285,0;3.2253,-2.8519,0;2.9072,-3.371,0;1.4568,-5.353,0;.7959,-5.2483,0;.1627,-4.6151,0;.058,-3.9542,0;.0289,-2.9151,0;-.1132,-2.3232,0;1.6337,-.5709,0;.5,-1.0388,0;1.5655,-3.8455,0;2.2547,-4.9465,0;-1.4146,-.7845,0;-1.1056,-1.7356,0;-1.7356,-1.4146,0;6.3701,-5.7598,0;7.3361,-6.0187,0;6.7237,-6.3722,0;1.0275,-2.2217,0;1.7151,-2.0566,0;1.8802,-2.7442,0;4.5076,-4.8633,0;3.5417,-5.1221,0;4.1541,-5.4756,0;8.2072,-5.1475,0;7.9484,-4.1815,0;3.6364,-3.5438,0;9.3973,-4.7592,0;
Duplicates	CHEMBL5192459
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192459.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192459.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192459.sdf