CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111047_p7 (11976)

Formula C₂₇H₂₆NO₃

MW 412.51

InChIKey FNWMAKPJOVDUHL-BKLWVOLBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.7537

PSA 43.88

MR 129.543

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.86621

PM7_Total_Energy_ev -4731.26184

PM7_Electronic_Energy_ev -40617.15821

PM7_Dipole_Debye 32.10399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.709

PM7_LUMO_Energy_ev -4.137

PM7_COSMO_Area_square_ang 438.14

PM7_COSMO_Volue_cubic_ang 500.45

PM7_Electron_Affinity_ev 4.137

PM7_Ionization_Energy_ev 10.709

PM7_Energy_Gap_ev 6.572

PM7_Global_Hardness_ev 3.286

PM7_Global_Softness_ev 0.30432136335970783

PM7_Chemical_Potential_ev -7.423

PM7_Electronigativity_ev 7.423

PM7_Back_Donation_Energy_ev -0.8215

PM7_Electrophilicity_ev 8.384194917833232

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

SMILES c1ccc(cc1)c2c(oc3cc(ccc3c2=O)OCC[NH+]4CCCC4)c5ccccc5

Canonical_SMILES O=c1c(c2ccccc2)c(oc2c1ccc(c2)OCC[NH+]1CCCC1)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/p+1/fC27H26NO3/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-.2655,12.4577,0;-4.4327,10.9217,0;.4032,11.7141,0;-1.245,12.256,0;-3.4545,11.1293,0;-4.7475,9.9725,0;.0893,10.7592,0;-1.5589,11.3011,0;-2.7842,10.3802,0;-4.0773,9.2233,0;-.4164,6.4362,0;-.7236,5.484,0;-2.3844,6.0196,0;-.8934,10.5479,0;-3.0922,9.4234,0;-1.082,7.1826,0;-2.0673,6.9754,0;-1.7075,5.2757,0;-1.44,8.8854,0;-2.4254,8.6782,0;-.7703,8.1343,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.2085,8.3388,0;-2.7413,7.7198,0;-2.0145,4.3239,0;-.1093,12.9327,0;-4.7661,11.2943,0;.8925,11.8171,0;-1.5777,12.6293,0;-3.2992,11.6046,0;-5.237,9.8708,0;.4236,10.3875,0;-2.0487,11.2003,0;-2.2951,10.4841,0;-4.2347,8.7488,0;.0728,6.5395,0;-.3888,5.1126,0;-2.8735,5.9159,0;.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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates CHEMBL111047_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p7.sdf

Formula	C₂₇H₂₆NO₃
MW	412.51
InChIKey	FNWMAKPJOVDUHL-BKLWVOLBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.7537
PSA	43.88
MR	129.543
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.86621
PM7_Total_Energy_ev	-4731.26184
PM7_Electronic_Energy_ev	-40617.15821
PM7_Dipole_Debye	32.10399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.709
PM7_LUMO_Energy_ev	-4.137
PM7_COSMO_Area_square_ang	438.14
PM7_COSMO_Volue_cubic_ang	500.45
PM7_Electron_Affinity_ev	4.137
PM7_Ionization_Energy_ev	10.709
PM7_Energy_Gap_ev	6.572
PM7_Global_Hardness_ev	3.286
PM7_Global_Softness_ev	0.30432136335970783
PM7_Chemical_Potential_ev	-7.423
PM7_Electronigativity_ev	7.423
PM7_Back_Donation_Energy_ev	-0.8215
PM7_Electrophilicity_ev	8.384194917833232
OPENEYE_Name	2,3-diphenyl-7-(2-pyrrolidin-1-ium-1-ylethoxy)chromen-4-one
SMILES	c1ccc(cc1)c2c(oc3cc(ccc3c2=O)OCC[NH+]4CCCC4)c5ccccc5
Canonical_SMILES	O=c1c(c2ccccc2)c(oc2c1ccc(c2)OCC[NH+]1CCCC1)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/p+1/fC27H26NO3/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-.2655,12.4577,0;-4.4327,10.9217,0;.4032,11.7141,0;-1.245,12.256,0;-3.4545,11.1293,0;-4.7475,9.9725,0;.0893,10.7592,0;-1.5589,11.3011,0;-2.7842,10.3802,0;-4.0773,9.2233,0;-.4164,6.4362,0;-.7236,5.484,0;-2.3844,6.0196,0;-.8934,10.5479,0;-3.0922,9.4234,0;-1.082,7.1826,0;-2.0673,6.9754,0;-1.7075,5.2757,0;-1.44,8.8854,0;-2.4254,8.6782,0;-.7703,8.1343,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.2085,8.3388,0;-2.7413,7.7198,0;-2.0145,4.3239,0;-.1093,12.9327,0;-4.7661,11.2943,0;.8925,11.8171,0;-1.5777,12.6293,0;-3.2992,11.6046,0;-5.237,9.8708,0;.4236,10.3875,0;-2.0487,11.2003,0;-2.2951,10.4841,0;-4.2347,8.7488,0;.0728,6.5395,0;-.3888,5.1126,0;-2.8735,5.9159,0;.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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	CHEMBL111047_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111047_p7.sdf