CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199039 (2541984)

Formula C₂₆H₂₅FN₂O₂

MW 416.5

InChIKey BUPRFQNQWGTLFI-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 4.95

logP 4.7696

PSA 32.78

MR 128.258

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.40843

PM7_Total_Energy_ev -4957.92084

PM7_Electronic_Energy_ev -38208.72348

PM7_Dipole_Debye 5.23341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.209

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 458.63

PM7_COSMO_Volue_cubic_ang 509.15

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.209

PM7_Energy_Gap_ev 7.53

PM7_Global_Hardness_ev 3.765

PM7_Global_Softness_ev 0.2656042496679947

PM7_Chemical_Potential_ev -4.444

PM7_Electronigativity_ev 4.444

PM7_Back_Donation_Energy_ev -0.94125

PM7_Electrophilicity_ev 2.622727224435591

OPENEYE_Name (~{E})-3-(3-benzyloxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one

SMILES c1ccc(cc1)COc2cccc(c2)C=CC(=O)N3CCN(CC3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)/C=C/c1cccc(c1)OCc1ccccc1

InChI 1/C26H25FN2O2/c27-23-10-12-24(13-11-23)28-15-17-29(18-16-28)26(30)14-9-21-7-4-8-25(19-21)31-20-22-5-2-1-3-6-22/h1-14,19H,15-18,20H2

InChI_3D 1S/C26H25FN2O2/c27-23-10-12-24(13-11-23)28-15-17-29(18-16-28)26(30)14-9-21-7-4-8-25(19-21)31-20-22-5-2-1-3-6-22/h1-14,19H,15-18,20H2/b14-9+

AuxInfo 1/0/N:1,2,3,4,6,7,5,10,19,11,12,8,9,20,22,23,24,25,13,26,14,15,18,16,17,21,31,27,28,29,30/E:(2,3)(5,6)(10,11)(12,13)(15,16)(17,18)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;;s5d13;d6s7;s8d9;d10s13;s11d12;s14;w19;s20;;;s22;s23;s15;s16s22s23;s21s24s25;d21;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:8.6804,6.0215,0;8.6847,5.0214,0;7.815,6.5227,0;3.4648,6.0164,0;2.6009,5.5126,0;7.8149,4.5176,0;6.9452,6.0189,0;1.7349,-1.9951,0;-.0001,-1.9951,0;4.336,5.5151,0;1.7349,-3.0003,0;-.0001,-3.0003,0;3.4707,4.0113,0;2.5995,4.5126,0;6.9408,5.0137,0;.8674,-1.4976,0;4.3434,4.51,0;.8674,-3.508,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.0755,4.5125,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;5.2102,4.0112,0;.8674,-4.508,0;9.113,6.2721,0;9.1185,4.7727,0;7.815,7.0227,0;3.4633,6.5164,0;2.1675,5.762,0;7.8171,4.0176,0;6.5126,6.2695,0;2.1675,-1.7445,0;-.4328,-1.7445,0;4.7679,5.767,0;2.1686,-3.249,0;-.4338,-3.249,0;3.47,3.5113,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.3261,4.0798,0;5.8248,4.9451,0;

Duplicates CHEMBL5199039

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199039.sdf

Formula	C₂₆H₂₅FN₂O₂
MW	416.5
InChIKey	BUPRFQNQWGTLFI-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	4.95
logP	4.7696
PSA	32.78
MR	128.258
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.40843
PM7_Total_Energy_ev	-4957.92084
PM7_Electronic_Energy_ev	-38208.72348
PM7_Dipole_Debye	5.23341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.209
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	458.63
PM7_COSMO_Volue_cubic_ang	509.15
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.209
PM7_Energy_Gap_ev	7.53
PM7_Global_Hardness_ev	3.765
PM7_Global_Softness_ev	0.2656042496679947
PM7_Chemical_Potential_ev	-4.444
PM7_Electronigativity_ev	4.444
PM7_Back_Donation_Energy_ev	-0.94125
PM7_Electrophilicity_ev	2.622727224435591
OPENEYE_Name	(~{E})-3-(3-benzyloxyphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
SMILES	c1ccc(cc1)COc2cccc(c2)C=CC(=O)N3CCN(CC3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)N1CCN(CC1)C(=O)/C=C/c1cccc(c1)OCc1ccccc1
InChI	1/C26H25FN2O2/c27-23-10-12-24(13-11-23)28-15-17-29(18-16-28)26(30)14-9-21-7-4-8-25(19-21)31-20-22-5-2-1-3-6-22/h1-14,19H,15-18,20H2
InChI_3D	1S/C26H25FN2O2/c27-23-10-12-24(13-11-23)28-15-17-29(18-16-28)26(30)14-9-21-7-4-8-25(19-21)31-20-22-5-2-1-3-6-22/h1-14,19H,15-18,20H2/b14-9+
AuxInfo	1/0/N:1,2,3,4,6,7,5,10,19,11,12,8,9,20,22,23,24,25,13,26,14,15,18,16,17,21,31,27,28,29,30/E:(2,3)(5,6)(10,11)(12,13)(15,16)(17,18)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;;s5d13;d6s7;s8d9;d10s13;s11d12;s14;w19;s20;;;s22;s23;s15;s16s22s23;s21s24s25;d21;s17s26;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s20;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:8.6804,6.0215,0;8.6847,5.0214,0;7.815,6.5227,0;3.4648,6.0164,0;2.6009,5.5126,0;7.8149,4.5176,0;6.9452,6.0189,0;1.7349,-1.9951,0;-.0001,-1.9951,0;4.336,5.5151,0;1.7349,-3.0003,0;-.0001,-3.0003,0;3.4707,4.0113,0;2.5995,4.5126,0;6.9408,5.0137,0;.8674,-1.4976,0;4.3434,4.51,0;.8674,-3.508,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;6.0755,4.5125,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;5.2102,4.0112,0;.8674,-4.508,0;9.113,6.2721,0;9.1185,4.7727,0;7.815,7.0227,0;3.4633,6.5164,0;2.1675,5.762,0;7.8171,4.0176,0;6.5126,6.2695,0;2.1675,-1.7445,0;-.4328,-1.7445,0;4.7679,5.767,0;2.1686,-3.249,0;-.4338,-3.249,0;3.47,3.5113,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.3261,4.0798,0;5.8248,4.9451,0;
Duplicates	CHEMBL5199039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199039.sdf