CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111047_p0 (11975)

Formula C₂₇H₂₅NO₃

MW 411.5

InChIKey FNWMAKPJOVDUHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.5395

PSA 42.68

MR 128.58

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.82675

PM7_Total_Energy_ev -4724.25658

PM7_Electronic_Energy_ev -40230.44303

PM7_Dipole_Debye 5.44976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.689

PM7_COSMO_Area_square_ang 436.53

PM7_COSMO_Volue_cubic_ang 495.66

PM7_Electron_Affinity_ev 0.689

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.8855

PM7_Electronigativity_ev 4.8855

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.843811539378053

OPENEYE_Name 2,3-diphenyl-7-(2-pyrrolidin-1-ylethoxy)chromen-4-one

SMILES c1ccc(cc1)c2c(oc3cc(ccc3c2=O)OCCN4CCCC4)c5ccccc5

Canonical_SMILES O=c1c(c2ccccc2)c(oc2c1ccc(c2)OCCN1CCCC1)c1ccccc1

InChI 1/C27H25NO3/c29-26-23-14-13-22(30-18-17-28-15-7-8-16-28)19-24(23)31-27(21-11-5-2-6-12-21)25(26)20-9-3-1-4-10-20/h1-6,9-14,19H,7-8,15-18H2

InChI_3D 1S/C27H25NO3/c29-26-23-14-13-22(30-18-17-28-15-7-8-16-28)19-24(23)31-27(21-11-5-2-6-12-21)25(26)20-9-3-1-4-10-20/h1-6,9-14,19H,7-8,15-18H2

AuxInfo 1/0/N:1,2,3,4,5,6,22,23,7,8,9,10,12,11,24,25,26,27,13,14,15,18,16,17,19,21,20,28,29,31,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11;s13d16;s12d13;s14;s15d19;s16s19;;s22;s22;s23;;s26;s24s25s26;d21;s17s20;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:7.2416,9.4125,0;3.118,11.0621,0;7.2404,8.4125,0;6.3791,9.9186,0;3.9836,10.5613,0;2.2486,10.5679,0;6.3678,7.9135,0;5.5065,9.4196,0;3.9798,9.5561,0;2.2448,9.5627,0;3.0975,5.0413,0;2.2317,4.5398,0;1.3569,6.0497,0;5.4964,8.4145,0;3.1104,9.0517,0;3.1029,6.0413,0;2.2324,6.5473,0;1.3615,5.0439,0;3.9773,7.5458,0;3.1066,8.0517,0;3.9717,6.5396,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;4.8356,6.0359,0;2.2302,7.5514,0;.4962,4.5426,0;7.6757,9.6607,0;3.1199,11.5621,0;7.6727,8.1613,0;6.3819,10.4186,0;4.4172,10.8103,0;1.8169,10.8202,0;6.3672,7.4135,0;5.0753,9.6727,0;4.4126,9.3058,0;1.8101,9.3156,0;3.5301,4.7905,0;2.2317,4.0398,0;.9242,6.3002,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates CHEMBL111047_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p0.sdf

Formula	C₂₇H₂₅NO₃
MW	411.5
InChIKey	FNWMAKPJOVDUHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.5395
PSA	42.68
MR	128.58
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.82675
PM7_Total_Energy_ev	-4724.25658
PM7_Electronic_Energy_ev	-40230.44303
PM7_Dipole_Debye	5.44976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.689
PM7_COSMO_Area_square_ang	436.53
PM7_COSMO_Volue_cubic_ang	495.66
PM7_Electron_Affinity_ev	0.689
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.8855
PM7_Electronigativity_ev	4.8855
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.843811539378053
OPENEYE_Name	2,3-diphenyl-7-(2-pyrrolidin-1-ylethoxy)chromen-4-one
SMILES	c1ccc(cc1)c2c(oc3cc(ccc3c2=O)OCCN4CCCC4)c5ccccc5
Canonical_SMILES	O=c1c(c2ccccc2)c(oc2c1ccc(c2)OCCN1CCCC1)c1ccccc1
InChI	1/C27H25NO3/c29-26-23-14-13-22(30-18-17-28-15-7-8-16-28)19-24(23)31-27(21-11-5-2-6-12-21)25(26)20-9-3-1-4-10-20/h1-6,9-14,19H,7-8,15-18H2
InChI_3D	1S/C27H25NO3/c29-26-23-14-13-22(30-18-17-28-15-7-8-16-28)19-24(23)31-27(21-11-5-2-6-12-21)25(26)20-9-3-1-4-10-20/h1-6,9-14,19H,7-8,15-18H2
AuxInfo	1/0/N:1,2,3,4,5,6,22,23,7,8,9,10,12,11,24,25,26,27,13,14,15,18,16,17,19,21,20,28,29,31,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;;d7s8;d9s10;s11;s13d16;s12d13;s14;s15d19;s16s19;;s22;s22;s23;;s26;s24s25s26;d21;s17s20;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:7.2416,9.4125,0;3.118,11.0621,0;7.2404,8.4125,0;6.3791,9.9186,0;3.9836,10.5613,0;2.2486,10.5679,0;6.3678,7.9135,0;5.5065,9.4196,0;3.9798,9.5561,0;2.2448,9.5627,0;3.0975,5.0413,0;2.2317,4.5398,0;1.3569,6.0497,0;5.4964,8.4145,0;3.1104,9.0517,0;3.1029,6.0413,0;2.2324,6.5473,0;1.3615,5.0439,0;3.9773,7.5458,0;3.1066,8.0517,0;3.9717,6.5396,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;4.8356,6.0359,0;2.2302,7.5514,0;.4962,4.5426,0;7.6757,9.6607,0;3.1199,11.5621,0;7.6727,8.1613,0;6.3819,10.4186,0;4.4172,10.8103,0;1.8169,10.8202,0;6.3672,7.4135,0;5.0753,9.6727,0;4.4126,9.3058,0;1.8101,9.3156,0;3.5301,4.7905,0;2.2317,4.0398,0;.9242,6.3002,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	CHEMBL111047_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p0.sdf