CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103362_s0 (3468)

Formula C₂₅H₂₂O₄

MW 386.45

InChIKey YRFGKNFBHATPQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 4.6026

PSA 44.76

MR 109.969

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.5952

PM7_Total_Energy_ev -4547.31592

PM7_Electronic_Energy_ev -40007.6033

PM7_Dipole_Debye 1.45532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.878

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 369.68

PM7_COSMO_Volue_cubic_ang 461.71

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 8.878

PM7_Energy_Gap_ev 8.731

PM7_Global_Hardness_ev 4.3655

PM7_Global_Softness_ev 0.2290688351849731

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.091375

PM7_Electrophilicity_ev 2.332224974229756

OPENEYE_Name methyl (2~{S})-2-(1,3-benzodioxol-5-yl)-2-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate

SMILES c1ccc2c(c1)CCc3ccccc3C2C(c4ccc5c(c4)OCO5)C(=O)OC

Canonical_SMILES COC(=O)[C@@H](C1c2ccccc2CCc2c1cccc2)c1ccc2c(c1)OCO2

InChI 1/C25H22O4/c1-27-25(26)23(18-12-13-21-22(14-18)29-15-28-21)24-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)24/h2-9,12-14,23-24H,10-11,15H2,1H3

InChI_3D 1S/C25H22O4/c1-27-25(26)23(18-12-13-21-22(14-18)29-15-28-21)24-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)24/h2-9,12-14,23-24H,10-11,15H2,1H3/t23-/m1/s1

AuxInfo 1/0/N:24,1,2,3,4,5,6,7,8,20,21,9,10,11,22,12,13,16,14,15,17,18,25,23,19,26,29,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(19,20)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;;d5;d6;d7s12;d8s13;s9d11;s10;s11d17;;s12;s13s20;;s14s15;;s16s19s23;d19;s17s22;s18s22;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;/rC:-6.048,-2.6803,0;-.7838,-4.7635,0;-5.4772,-1.8464,0;-.625,-3.7706,0;-5.609,-3.5899,0;-1.7243,-5.1251,0;-4.4674,-1.9219,0;-1.4067,-3.1392,0;;.868,.5079,0;.868,-1.5037,0;-4.6069,-3.6666,0;-2.4997,-4.4891,0;-4.0362,-2.8327,0;-2.3408,-3.4961,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.0155,-1.0176,0;-4.3064,-4.6336,0;-3.3705,-4.9973,0;3.2858,-.5036,0;-3.0286,-2.76,0;-2.018,.7144,0;-1.5143,-1.8829,0;-3.0155,-1.019,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5167,-.1509,0;-6.5466,-2.6427,0;-.3954,-5.0784,0;-5.6938,-1.3957,0;-.1581,-3.5915,0;-5.8908,-4.0029,0;-1.804,-5.6187,0;-4.1844,-1.5096,0;-1.3284,-2.6454,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-4.8049,-4.6722,0;-4.3794,-5.1282,0;-3.6506,-5.4115,0;-3.0288,-5.3624,0;3.6573,-.169,0;3.6574,-.8382,0;-3.1757,-2.2822,0;-1.5853,.9651,0;-2.4506,.4638,0;-2.2686,1.1471,0;-1.2637,-2.3156,0;

Duplicates CHEMBL103362_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103362_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103362_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103362_s0.sdf

Formula	C₂₅H₂₂O₄
MW	386.45
InChIKey	YRFGKNFBHATPQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	4.6026
PSA	44.76
MR	109.969
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.5952
PM7_Total_Energy_ev	-4547.31592
PM7_Electronic_Energy_ev	-40007.6033
PM7_Dipole_Debye	1.45532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.878
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	369.68
PM7_COSMO_Volue_cubic_ang	461.71
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	8.878
PM7_Energy_Gap_ev	8.731
PM7_Global_Hardness_ev	4.3655
PM7_Global_Softness_ev	0.2290688351849731
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.091375
PM7_Electrophilicity_ev	2.332224974229756
OPENEYE_Name	methyl (2~{S})-2-(1,3-benzodioxol-5-yl)-2-(2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate
SMILES	c1ccc2c(c1)CCc3ccccc3C2C(c4ccc5c(c4)OCO5)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H](C1c2ccccc2CCc2c1cccc2)c1ccc2c(c1)OCO2
InChI	1/C25H22O4/c1-27-25(26)23(18-12-13-21-22(14-18)29-15-28-21)24-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)24/h2-9,12-14,23-24H,10-11,15H2,1H3
InChI_3D	1S/C25H22O4/c1-27-25(26)23(18-12-13-21-22(14-18)29-15-28-21)24-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)24/h2-9,12-14,23-24H,10-11,15H2,1H3/t23-/m1/s1
AuxInfo	1/0/N:24,1,2,3,4,5,6,7,8,20,21,9,10,11,22,12,13,16,14,15,17,18,25,23,19,26,29,27,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)(19,20)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;d9;;d5;d6;d7s12;d8s13;s9d11;s10;s11d17;;s12;s13s20;;s14s15;;s16s19s23;d19;s17s22;s18s22;s19s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;/rC:-6.048,-2.6803,0;-.7838,-4.7635,0;-5.4772,-1.8464,0;-.625,-3.7706,0;-5.609,-3.5899,0;-1.7243,-5.1251,0;-4.4674,-1.9219,0;-1.4067,-3.1392,0;;.868,.5079,0;.868,-1.5037,0;-4.6069,-3.6666,0;-2.4997,-4.4891,0;-4.0362,-2.8327,0;-2.3408,-3.4961,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-2.0155,-1.0176,0;-4.3064,-4.6336,0;-3.3705,-4.9973,0;3.2858,-.5036,0;-3.0286,-2.76,0;-2.018,.7144,0;-1.5143,-1.8829,0;-3.0155,-1.019,0;2.6938,.311,0;2.6938,-1.3184,0;-1.5167,-.1509,0;-6.5466,-2.6427,0;-.3954,-5.0784,0;-5.6938,-1.3957,0;-.1581,-3.5915,0;-5.8908,-4.0029,0;-1.804,-5.6187,0;-4.1844,-1.5096,0;-1.3284,-2.6454,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-4.8049,-4.6722,0;-4.3794,-5.1282,0;-3.6506,-5.4115,0;-3.0288,-5.3624,0;3.6573,-.169,0;3.6574,-.8382,0;-3.1757,-2.2822,0;-1.5853,.9651,0;-2.4506,.4638,0;-2.2686,1.1471,0;-1.2637,-2.3156,0;
Duplicates	CHEMBL103362_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103362_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103362_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103362_s0.sdf