CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199061_p0 (2542003)

Formula C₂₃H₃₂FN₅O₂

MW 429.54

InChIKey ONXQZYXVGHSNHX-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.7853

PSA 70.59

MR 121.796

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.54717

PM7_Total_Energy_ev -5243.13762

PM7_Electronic_Energy_ev -47949.21137

PM7_Dipole_Debye 5.38501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -1.341

PM7_COSMO_Area_square_ang 427.21

PM7_COSMO_Volue_cubic_ang 546.08

PM7_Electron_Affinity_ev 1.341

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 7.307

PM7_Global_Hardness_ev 3.6535

PM7_Global_Softness_ev 0.2737101409607226

PM7_Chemical_Potential_ev -4.9945

PM7_Electronigativity_ev 4.9945

PM7_Back_Donation_Energy_ev -0.913375

PM7_Electrophilicity_ev 3.4138538729984944

OPENEYE_Name 1-[(6-fluoropyridazin-3-yl)methyl]-3-[(4-isobutoxyphenyl)methyl]-1-(1-methyl-4-piperidyl)urea

SMILES c1cc(ccc1CNC(=O)N(C2CCN(CC2)C)Cc3ccc(nn3)F)OCC(C)C

Canonical_SMILES CC(COc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(nn1)F)C

InChI 1/C23H32FN5O2/c1-17(2)16-31-21-7-4-18(5-8-21)14-25-23(30)29(20-10-12-28(3)13-11-20)15-19-6-9-22(24)27-26-19/h4-9,17,20H,10-16H2,1-3H3,(H,25,30)/f/h25H

InChI_3D 1S/C23H32FN5O2/c1-17(2)16-31-21-7-4-18(5-8-21)14-25-23(30)29(20-10-12-28(3)13-11-20)15-19-6-9-22(24)27-26-19/h4-9,17,20H,10-16H2,1-3H3,(H,25,30)

AuxInfo 1/1/N:17,18,19,1,2,5,3,4,6,12,13,14,15,20,21,22,23,7,9,16,8,10,11,31,27,24,25,26,28,29,30/E:(1,2)(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;;;;s12;s13;s12s13;;;;s7;s9;;s17s18s22;d9;d10s24;s14s15s19;s11s20;s11s16s21;d11;s8s22;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:-5.1903,-.0099,0;-6.0622,1.4901,0;-6.0594,-.515,0;-6.9312,.985,0;;.8674,-.4976,0;-5.1961,.9901,0;-6.9343,-.0201,0;0,1.0051,0;1.7348,0,0;-2.5995,1.4976,0;-2.0884,4.6875,0;-.755,3.5774,0;-1.4452,5.46,0;-.1118,4.3499,0;-1.74,3.7501,0;-8.7931,-2.5255,0;-9.796,-1.5284,0;.1861,6.0636,0;-4.3316,1.4926,0;-.8675,1.5026,0;-7.796,-1.5226,0;-8.796,-1.5255,0;.8674,1.5126,0;1.7348,1.0051,0;-.4537,5.2951,0;-3.467,1.9951,0;-1.7349,2.0001,0;-2.5966,.4976,0;-7.7989,-.5226,0;2.6001,-.5012,0;-4.7562,-.258,0;-6.0629,1.9901,0;-6.0565,-1.015,0;-7.3642,1.235,0;-.4327,-.2506,0;.8674,-.9976,0;-2.5199,4.435,0;-2.4116,5.0689,0;-.3213,3.3286,0;-.9251,3.1072,0;-1.8797,5.7075,0;-1.2779,5.9311,0;.3212,4.5999,0;.2103,3.9675,0;-2.232,3.6609,0;-8.2931,-2.5241,0;-9.2931,-2.527,0;-8.7916,-3.0255,0;-9.7945,-2.0284,0;-9.7974,-1.0284,0;-10.296,-1.5299,0;-.1981,6.3835,0;.5704,5.7437,0;.5061,6.4479,0;-4.0803,1.0603,0;-4.5828,1.9249,0;-1.1162,1.0689,0;-.6187,1.9363,0;-7.296,-1.5212,0;-7.7945,-2.0226,0;-8.7974,-1.0255,0;-3.4684,2.4951,0;

Duplicates CHEMBL5199061_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199061_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199061_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199061_p0.sdf

Formula	C₂₃H₃₂FN₅O₂
MW	429.54
InChIKey	ONXQZYXVGHSNHX-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.7853
PSA	70.59
MR	121.796
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.54717
PM7_Total_Energy_ev	-5243.13762
PM7_Electronic_Energy_ev	-47949.21137
PM7_Dipole_Debye	5.38501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-1.341
PM7_COSMO_Area_square_ang	427.21
PM7_COSMO_Volue_cubic_ang	546.08
PM7_Electron_Affinity_ev	1.341
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	7.307
PM7_Global_Hardness_ev	3.6535
PM7_Global_Softness_ev	0.2737101409607226
PM7_Chemical_Potential_ev	-4.9945
PM7_Electronigativity_ev	4.9945
PM7_Back_Donation_Energy_ev	-0.913375
PM7_Electrophilicity_ev	3.4138538729984944
OPENEYE_Name	1-[(6-fluoropyridazin-3-yl)methyl]-3-[(4-isobutoxyphenyl)methyl]-1-(1-methyl-4-piperidyl)urea
SMILES	c1cc(ccc1CNC(=O)N(C2CCN(CC2)C)Cc3ccc(nn3)F)OCC(C)C
Canonical_SMILES	CC(COc1ccc(cc1)CNC(=O)N(C1CCN(CC1)C)Cc1ccc(nn1)F)C
InChI	1/C23H32FN5O2/c1-17(2)16-31-21-7-4-18(5-8-21)14-25-23(30)29(20-10-12-28(3)13-11-20)15-19-6-9-22(24)27-26-19/h4-9,17,20H,10-16H2,1-3H3,(H,25,30)/f/h25H
InChI_3D	1S/C23H32FN5O2/c1-17(2)16-31-21-7-4-18(5-8-21)14-25-23(30)29(20-10-12-28(3)13-11-20)15-19-6-9-22(24)27-26-19/h4-9,17,20H,10-16H2,1-3H3,(H,25,30)
AuxInfo	1/1/N:17,18,19,1,2,5,3,4,6,12,13,14,15,20,21,22,23,7,9,16,8,10,11,31,27,24,25,26,28,29,30/E:(1,2)(4,5)(7,8)(10,11)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;;;;s12;s13;s12s13;;;;s7;s9;;s17s18s22;d9;d10s24;s14s15s19;s11s20;s11s16s21;d11;s8s22;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;/rC:-5.1903,-.0099,0;-6.0622,1.4901,0;-6.0594,-.515,0;-6.9312,.985,0;;.8674,-.4976,0;-5.1961,.9901,0;-6.9343,-.0201,0;0,1.0051,0;1.7348,0,0;-2.5995,1.4976,0;-2.0884,4.6875,0;-.755,3.5774,0;-1.4452,5.46,0;-.1118,4.3499,0;-1.74,3.7501,0;-8.7931,-2.5255,0;-9.796,-1.5284,0;.1861,6.0636,0;-4.3316,1.4926,0;-.8675,1.5026,0;-7.796,-1.5226,0;-8.796,-1.5255,0;.8674,1.5126,0;1.7348,1.0051,0;-.4537,5.2951,0;-3.467,1.9951,0;-1.7349,2.0001,0;-2.5966,.4976,0;-7.7989,-.5226,0;2.6001,-.5012,0;-4.7562,-.258,0;-6.0629,1.9901,0;-6.0565,-1.015,0;-7.3642,1.235,0;-.4327,-.2506,0;.8674,-.9976,0;-2.5199,4.435,0;-2.4116,5.0689,0;-.3213,3.3286,0;-.9251,3.1072,0;-1.8797,5.7075,0;-1.2779,5.9311,0;.3212,4.5999,0;.2103,3.9675,0;-2.232,3.6609,0;-8.2931,-2.5241,0;-9.2931,-2.527,0;-8.7916,-3.0255,0;-9.7945,-2.0284,0;-9.7974,-1.0284,0;-10.296,-1.5299,0;-.1981,6.3835,0;.5704,5.7437,0;.5061,6.4479,0;-4.0803,1.0603,0;-4.5828,1.9249,0;-1.1162,1.0689,0;-.6187,1.9363,0;-7.296,-1.5212,0;-7.7945,-2.0226,0;-8.7974,-1.0255,0;-3.4684,2.4951,0;
Duplicates	CHEMBL5199061_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199061_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199061_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199061_p0.sdf