CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197899_p7 (2540807)

Formula C₂₄H₃₂FN₄O₂

MW 427.54

InChIKey NCUKHCVLPLTPSB-ZOFAQWOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 4.2832

PSA 58.9

MR 123.046

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.65963

PM7_Total_Energy_ev -5174.87391

PM7_Electronic_Energy_ev -47592.9016

PM7_Dipole_Debye 21.69741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.46

PM7_LUMO_Energy_ev -3.637

PM7_COSMO_Area_square_ang 430.08

PM7_COSMO_Volue_cubic_ang 542.26

PM7_Electron_Affinity_ev 3.637

PM7_Ionization_Energy_ev 10.46

PM7_Energy_Gap_ev 6.823

PM7_Global_Hardness_ev 3.4115

PM7_Global_Softness_ev 0.29312619082515023

PM7_Chemical_Potential_ev -7.0485

PM7_Electronigativity_ev 7.0485

PM7_Back_Donation_Energy_ev -0.852875

PM7_Electrophilicity_ev 7.281452770042503

OPENEYE_Name 3-[(2,2-dimethyl-3~{H}-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea

SMILES c1cc2c(cc1CNC(=O)N(C3CC[NH+](CC3)C)Cc4ccc(cn4)F)CC(O2)(C)C

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)N(C(=O)NCc1ccc2c(c1)CC(O2)(C)C)Cc1ccc(cn1)F

InChI 1/C24H31FN4O2/c1-24(2)13-18-12-17(4-7-22(18)31-24)14-27-23(30)29(21-8-10-28(3)11-9-21)16-20-6-5-19(25)15-26-20/h4-7,12,15,21H,8-11,13-14,16H2,1-3H3,(H,27,30)/p+1/fC24H32FN4O2/h27-28H/q+1

InChI_3D 1S/C24H31FN4O2/c1-24(2)13-18-12-17(4-7-22(18)31-24)14-27-23(30)29(21-8-10-28(3)11-9-21)16-20-6-5-19(25)15-26-20/h4-7,12,15,21H,8-11,13-14,16H2,1-3H3,(H,27,30)/p+1

AuxInfo 1/1/N:20,21,22,1,3,4,2,14,15,16,17,5,13,23,6,24,8,7,10,11,18,9,12,19,31,25,27,26,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3d6;s4;;s7;;;s14;s15;s14s15;s13;s19;s19;;s8;s11;s6d11;s16s17s22;s12s23;s12s18s24;d12;s9s19;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s26;/rC:-6.9369,1.9864,0;-7.8086,1.4849,0;;-.8675,.4975,0;-6.0621,.4868,0;.8675,1.5027,0;-6.924,-.0204,0;-6.0636,1.4874,0;-7.7983,.4792,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-7.1289,-1.0065,0;-2.9561,5.1849,0;-1.6226,4.0749,0;-2.313,5.9575,0;-.9795,4.8475,0;-2.6077,4.2476,0;-8.1301,-1.1162,0;-9.7921,-1.6641,0;-7.9179,-2.0934,0;-1.3317,7.5427,0;-5.1991,1.9899,0;-1.735,2.0001,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.5436,-.198,0;1.7328,-.0038,0;-6.9376,2.4864,0;-8.2427,1.733,0;0,-.5,0;-1.3001,.2469,0;-5.6279,.2389,0;1.3012,1.7514,0;-7.1267,-1.5065,0;-6.6315,-1.0565,0;-3.3876,4.9324,0;-3.2794,5.5664,0;-1.1889,3.8262,0;-1.7927,3.6047,0;-2.7475,6.2049,0;-2.1457,6.4287,0;-.5465,5.0975,0;-.6574,4.4651,0;-3.0996,4.1583,0;-9.9487,-1.1893,0;-9.6355,-2.139,0;-10.267,-1.8207,0;-8.4065,-2.1995,0;-7.4293,-1.9873,0;-7.8118,-2.582,0;-.8317,7.5456,0;-1.8317,7.5397,0;-1.3347,8.0426,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.336,2.9925,0;-.8292,5.8805,0;

Duplicates CHEMBL5197899_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p7.sdf

Formula	C₂₄H₃₂FN₄O₂
MW	427.54
InChIKey	NCUKHCVLPLTPSB-ZOFAQWOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	4.2832
PSA	58.9
MR	123.046
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.65963
PM7_Total_Energy_ev	-5174.87391
PM7_Electronic_Energy_ev	-47592.9016
PM7_Dipole_Debye	21.69741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.46
PM7_LUMO_Energy_ev	-3.637
PM7_COSMO_Area_square_ang	430.08
PM7_COSMO_Volue_cubic_ang	542.26
PM7_Electron_Affinity_ev	3.637
PM7_Ionization_Energy_ev	10.46
PM7_Energy_Gap_ev	6.823
PM7_Global_Hardness_ev	3.4115
PM7_Global_Softness_ev	0.29312619082515023
PM7_Chemical_Potential_ev	-7.0485
PM7_Electronigativity_ev	7.0485
PM7_Back_Donation_Energy_ev	-0.852875
PM7_Electrophilicity_ev	7.281452770042503
OPENEYE_Name	3-[(2,2-dimethyl-3~{H}-benzofuran-5-yl)methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea
SMILES	c1cc2c(cc1CNC(=O)N(C3CC[NH+](CC3)C)Cc4ccc(cn4)F)CC(O2)(C)C
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)N(C(=O)NCc1ccc2c(c1)CC(O2)(C)C)Cc1ccc(cn1)F
InChI	1/C24H31FN4O2/c1-24(2)13-18-12-17(4-7-22(18)31-24)14-27-23(30)29(21-8-10-28(3)11-9-21)16-20-6-5-19(25)15-26-20/h4-7,12,15,21H,8-11,13-14,16H2,1-3H3,(H,27,30)/p+1/fC24H32FN4O2/h27-28H/q+1
InChI_3D	1S/C24H31FN4O2/c1-24(2)13-18-12-17(4-7-22(18)31-24)14-27-23(30)29(21-8-10-28(3)11-9-21)16-20-6-5-19(25)15-26-20/h4-7,12,15,21H,8-11,13-14,16H2,1-3H3,(H,27,30)/p+1
AuxInfo	1/1/N:20,21,22,1,3,4,2,14,15,16,17,5,13,23,6,24,8,7,10,11,18,9,12,19,31,25,27,26,28,29,30/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s5;s1d5;s2d7;s3d6;s4;;s7;;;s14;s15;s14s15;s13;s19;s19;;s8;s11;s6d11;s16s17s22;s12s23;s12s18s24;d12;s9s19;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;s26;/rC:-6.9369,1.9864,0;-7.8086,1.4849,0;;-.8675,.4975,0;-6.0621,.4868,0;.8675,1.5027,0;-6.924,-.0204,0;-6.0636,1.4874,0;-7.7983,.4792,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-7.1289,-1.0065,0;-2.9561,5.1849,0;-1.6226,4.0749,0;-2.313,5.9575,0;-.9795,4.8475,0;-2.6077,4.2476,0;-8.1301,-1.1162,0;-9.7921,-1.6641,0;-7.9179,-2.0934,0;-1.3317,7.5427,0;-5.1991,1.9899,0;-1.735,2.0001,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.5436,-.198,0;1.7328,-.0038,0;-6.9376,2.4864,0;-8.2427,1.733,0;0,-.5,0;-1.3001,.2469,0;-5.6279,.2389,0;1.3012,1.7514,0;-7.1267,-1.5065,0;-6.6315,-1.0565,0;-3.3876,4.9324,0;-3.2794,5.5664,0;-1.1889,3.8262,0;-1.7927,3.6047,0;-2.7475,6.2049,0;-2.1457,6.4287,0;-.5465,5.0975,0;-.6574,4.4651,0;-3.0996,4.1583,0;-9.9487,-1.1893,0;-9.6355,-2.139,0;-10.267,-1.8207,0;-8.4065,-2.1995,0;-7.4293,-1.9873,0;-7.8118,-2.582,0;-.8317,7.5456,0;-1.8317,7.5397,0;-1.3347,8.0426,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-4.336,2.9925,0;-.8292,5.8805,0;
Duplicates	CHEMBL5197899_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197899_p7.sdf