CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187862 (2529801)

Formula C₂₁H₂₄O₄

MW 340.42

InChIKey OFMBZRYSOMGDMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.3455

PSA 66.76

MR 99.4095

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.51808

PM7_Total_Energy_ev -4083.8494

PM7_Electronic_Energy_ev -33950.53499

PM7_Dipole_Debye 5.83953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 347.38

PM7_COSMO_Volue_cubic_ang 416.23

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.0168751295336786

OPENEYE_Name (4~{a}~{S})-7-allyl-5,8-dihydroxy-6-methoxy-1,2,4~{a}-trimethyl-3,4-dihydrophenanthren-9-one

SMILES c12c(c(c(c(c1O)CC=C)OC)O)C3(C(=CC2=O)C(=C(CC3)C)C)C

Canonical_SMILES C=CCc1c(OC)c(O)c2c(c1O)C(=O)C=C1[C@]2(C)CCC(=C1C)C

InChI 1/C21H24O4/c1-6-7-13-18(23)16-15(22)10-14-12(3)11(2)8-9-21(14,4)17(16)19(24)20(13)25-5/h6,10,23-24H,1,7-9H2,2-5H3

InChI_3D 1S/C21H24O4/c1-6-7-13-18(23)16-15(22)10-14-12(3)11(2)8-9-21(14,4)17(16)19(24)20(13)25-5/h6,10,23-24H,1,7-9H2,2-5H3/t21-/m0/s1

AuxInfo 1/0/N:12,18,17,19,20,13,21,14,15,7,11,10,3,9,8,1,2,4,5,6,16,22,23,24,25/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s1s7;d7;s9;d10;;d12;s11;s14;s2s9s15;s10;s11;s16;;s3s13;d8;s4;s5;s6s20;s7;s12;s12;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:1.5098,.8605,0;2.0078,-.0133,0;;.5098,.866,0;1.5058,-.8814,0;.4981,-.8737,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5288,.8513,0;4.5383,.8534,0;5.0414,-.0275,0;-2.506,-.8486,0;-2,.0139,0;4.5328,-.9029,0;3.5212,-.8973,0;3.0202,-.024,0;5.4153,2.3678,0;6.0414,-.0312,0;2.526,.8453,0;.4868,-2.6057,0;-1,.007,0;1.5231,2.6011,0;.0159,1.7355,0;2.3745,-2.4006,0;-.0076,-1.7364,0;3.2806,2.1646,0;-3.006,-.8451,0;-2.259,-1.2834,0;-2.2469,.4487,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.9826,2.6184,0;5.848,2.1172,0;5.6658,2.8005,0;6.0432,.4688,0;6.0395,-.5312,0;6.5414,-.0331,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;-.9965,.5069,0;-1.0035,-.493,0;-.4841,1.739,0;2.8745,-2.4027,0;

Duplicates CHEMBL5187862

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187862.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187862.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187862.sdf

Formula	C₂₁H₂₄O₄
MW	340.42
InChIKey	OFMBZRYSOMGDMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.3455
PSA	66.76
MR	99.4095
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.51808
PM7_Total_Energy_ev	-4083.8494
PM7_Electronic_Energy_ev	-33950.53499
PM7_Dipole_Debye	5.83953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	347.38
PM7_COSMO_Volue_cubic_ang	416.23
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.0168751295336786
OPENEYE_Name	(4~{a}~{S})-7-allyl-5,8-dihydroxy-6-methoxy-1,2,4~{a}-trimethyl-3,4-dihydrophenanthren-9-one
SMILES	c12c(c(c(c(c1O)CC=C)OC)O)C3(C(=CC2=O)C(=C(CC3)C)C)C
Canonical_SMILES	C=CCc1c(OC)c(O)c2c(c1O)C(=O)C=C1[C@]2(C)CCC(=C1C)C
InChI	1/C21H24O4/c1-6-7-13-18(23)16-15(22)10-14-12(3)11(2)8-9-21(14,4)17(16)19(24)20(13)25-5/h6,10,23-24H,1,7-9H2,2-5H3
InChI_3D	1S/C21H24O4/c1-6-7-13-18(23)16-15(22)10-14-12(3)11(2)8-9-21(14,4)17(16)19(24)20(13)25-5/h6,10,23-24H,1,7-9H2,2-5H3/t21-/m0/s1
AuxInfo	1/0/N:12,18,17,19,20,13,21,14,15,7,11,10,3,9,8,1,2,4,5,6,16,22,23,24,25/rA:49cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s1s7;d7;s9;d10;;d12;s11;s14;s2s9s15;s10;s11;s16;;s3s13;d8;s4;s5;s6s20;s7;s12;s12;s13;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s23;s24;/rC:1.5098,.8605,0;2.0078,-.0133,0;;.5098,.866,0;1.5058,-.8814,0;.4981,-.8737,0;3.0288,1.7326,0;2.0203,1.7335,0;3.5288,.8513,0;4.5383,.8534,0;5.0414,-.0275,0;-2.506,-.8486,0;-2,.0139,0;4.5328,-.9029,0;3.5212,-.8973,0;3.0202,-.024,0;5.4153,2.3678,0;6.0414,-.0312,0;2.526,.8453,0;.4868,-2.6057,0;-1,.007,0;1.5231,2.6011,0;.0159,1.7355,0;2.3745,-2.4006,0;-.0076,-1.7364,0;3.2806,2.1646,0;-3.006,-.8451,0;-2.259,-1.2834,0;-2.2469,.4487,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.9826,2.6184,0;5.848,2.1172,0;5.6658,2.8005,0;6.0432,.4688,0;6.0395,-.5312,0;6.5414,-.0331,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;-.9965,.5069,0;-1.0035,-.493,0;-.4841,1.739,0;2.8745,-2.4027,0;
Duplicates	CHEMBL5187862
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187862.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187862.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187862.sdf