CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193371_m2 (2535859)

Formula C₂₅H₃₁N₂O₃

MW 407.53

InChIKey XHTTWKOEKHQNMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 6.0164

PSA 49.3

MR 121.088

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.02708

PM7_Total_Energy_ev -4739.32836

PM7_Electronic_Energy_ev -42643.47927

PM7_Dipole_Debye 16.20419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.233

PM7_LUMO_Energy_ev -4.253

PM7_COSMO_Area_square_ang 426.06

PM7_COSMO_Volue_cubic_ang 549.62

PM7_Electron_Affinity_ev 4.253

PM7_Ionization_Energy_ev 11.233

PM7_Energy_Gap_ev 6.98

PM7_Global_Hardness_ev 3.49

PM7_Global_Softness_ev 0.28653295128939826

PM7_Chemical_Potential_ev -7.743

PM7_Electronigativity_ev 7.743

PM7_Back_Donation_Energy_ev -0.8725

PM7_Electrophilicity_ev 8.5894053008596

OPENEYE_Name (~{E})-3-(2-furyl)-1-[4-[8-(3-methylimidazol-1-ium-1-yl)octoxy]phenyl]prop-2-en-1-one

SMILES c1cc(oc1)C=CC(=O)c2ccc(cc2)OCCCCCCCC[n+]3ccn(c3)C

Canonical_SMILES Cn1ccn(c1)CCCCCCCCOc1ccc(cc1)C(=O)/C=C/c1ccco1

InChI 1/C25H31N2O3/c1-26-17-18-27(21-26)16-6-4-2-3-5-7-19-29-24-12-10-22(11-13-24)25(28)15-14-23-9-8-20-30-23/h8-15,17-18,20-21H,2-7,16,19H2,1H3/q+1

InChI_3D 1S/C25H31N2O3/c1-26-17-18-27(21-26)16-6-4-2-3-5-7-19-29-24-12-10-22(11-13-24)25(28)15-14-23-9-8-20-30-23/h8-15,17-18,20-21H,2-7,16,19H2,1H3/b15-14+

AuxInfo 1/0/N:17,18,19,20,21,22,23,1,6,2,3,4,5,14,15,24,7,8,25,9,10,11,13,12,16,26,27,28,30,29/E:(10,11)(12,13)/CRV:27+1/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d7;d1;;s2d3;s4d5;d6;s13;w14;s11s15;;;s18;s18;s19;s20;s21;s22;s23;s7s10s17;s8d10s24;d16;s9s13;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:8.1429,11.7226,0;3.0961,11.0518,0;2.2264,12.553,0;2.2264,10.5478,0;1.3566,12.0491,0;7.4706,12.4649,0;;-.3065,.9519,0;7.6432,10.8565,0;1.3131,.9519,0;3.0917,12.0518,0;1.3522,11.0439,0;6.5558,12.0571,0;5.689,12.5557,0;4.8238,12.0544,0;3.957,12.5531,0;1.5883,-.8097,0;.4946,5.5426,0;.4931,6.5426,0;.4961,4.5426,0;.4915,7.5426,0;.4976,3.5426,0;.49,8.5426,0;.4992,2.5426,0;.4885,9.5426,0;1.0014,0,0;.5007,1.5426,0;3.9554,13.5531,0;6.6634,11.0583,0;.4869,10.5426,0;8.6401,11.7757,0;3.5299,10.803,0;2.2263,13.053,0;2.2286,10.0478,0;.9239,12.2997,0;7.5737,12.9542,0;-.2944,-.4041,0;-.7821,1.1062,0;7.8481,10.4004,0;1.7888,1.1058,0;5.6883,13.0557,0;4.8245,11.5544,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;.9946,5.5434,0;-.0054,5.5418,0;-.0069,6.5418,0;.9931,6.5434,0;.9961,4.5434,0;-.0039,4.5418,0;-.0085,7.5418,0;.9915,7.5434,0;.9976,3.5434,0;-.0024,3.5418,0;-.01,8.5418,0;.99,8.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0115,9.5418,0;.9885,9.5434,0;

Duplicates CHEMBL5193371_m2;CHEMBL5222311

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193371_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193371_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193371_m2.sdf

Formula	C₂₅H₃₁N₂O₃
MW	407.53
InChIKey	XHTTWKOEKHQNMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	6.0164
PSA	49.3
MR	121.088
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.02708
PM7_Total_Energy_ev	-4739.32836
PM7_Electronic_Energy_ev	-42643.47927
PM7_Dipole_Debye	16.20419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.233
PM7_LUMO_Energy_ev	-4.253
PM7_COSMO_Area_square_ang	426.06
PM7_COSMO_Volue_cubic_ang	549.62
PM7_Electron_Affinity_ev	4.253
PM7_Ionization_Energy_ev	11.233
PM7_Energy_Gap_ev	6.98
PM7_Global_Hardness_ev	3.49
PM7_Global_Softness_ev	0.28653295128939826
PM7_Chemical_Potential_ev	-7.743
PM7_Electronigativity_ev	7.743
PM7_Back_Donation_Energy_ev	-0.8725
PM7_Electrophilicity_ev	8.5894053008596
OPENEYE_Name	(~{E})-3-(2-furyl)-1-[4-[8-(3-methylimidazol-1-ium-1-yl)octoxy]phenyl]prop-2-en-1-one
SMILES	c1cc(oc1)C=CC(=O)c2ccc(cc2)OCCCCCCCC[n+]3ccn(c3)C
Canonical_SMILES	Cn1ccn(c1)CCCCCCCCOc1ccc(cc1)C(=O)/C=C/c1ccco1
InChI	1/C25H31N2O3/c1-26-17-18-27(21-26)16-6-4-2-3-5-7-19-29-24-12-10-22(11-13-24)25(28)15-14-23-9-8-20-30-23/h8-15,17-18,20-21H,2-7,16,19H2,1H3/q+1
InChI_3D	1S/C25H31N2O3/c1-26-17-18-27(21-26)16-6-4-2-3-5-7-19-29-24-12-10-22(11-13-24)25(28)15-14-23-9-8-20-30-23/h8-15,17-18,20-21H,2-7,16,19H2,1H3/b15-14+
AuxInfo	1/0/N:17,18,19,20,21,22,23,1,6,2,3,4,5,14,15,24,7,8,25,9,10,11,13,12,16,26,27,28,30,29/E:(10,11)(12,13)/CRV:27+1/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d7;d1;;s2d3;s4d5;d6;s13;w14;s11s15;;;s18;s18;s19;s20;s21;s22;s23;s7s10s17;s8d10s24;d16;s9s13;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:8.1429,11.7226,0;3.0961,11.0518,0;2.2264,12.553,0;2.2264,10.5478,0;1.3566,12.0491,0;7.4706,12.4649,0;;-.3065,.9519,0;7.6432,10.8565,0;1.3131,.9519,0;3.0917,12.0518,0;1.3522,11.0439,0;6.5558,12.0571,0;5.689,12.5557,0;4.8238,12.0544,0;3.957,12.5531,0;1.5883,-.8097,0;.4946,5.5426,0;.4931,6.5426,0;.4961,4.5426,0;.4915,7.5426,0;.4976,3.5426,0;.49,8.5426,0;.4992,2.5426,0;.4885,9.5426,0;1.0014,0,0;.5007,1.5426,0;3.9554,13.5531,0;6.6634,11.0583,0;.4869,10.5426,0;8.6401,11.7757,0;3.5299,10.803,0;2.2263,13.053,0;2.2286,10.0478,0;.9239,12.2997,0;7.5737,12.9542,0;-.2944,-.4041,0;-.7821,1.1062,0;7.8481,10.4004,0;1.7888,1.1058,0;5.6883,13.0557,0;4.8245,11.5544,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;.9946,5.5434,0;-.0054,5.5418,0;-.0069,6.5418,0;.9931,6.5434,0;.9961,4.5434,0;-.0039,4.5418,0;-.0085,7.5418,0;.9915,7.5434,0;.9976,3.5434,0;-.0024,3.5418,0;-.01,8.5418,0;.99,8.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.0115,9.5418,0;.9885,9.5434,0;
Duplicates	CHEMBL5193371_m2;CHEMBL5222311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193371_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193371_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193371_m2.sdf