CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185462 (2527253)

Formula C₂₄H₂₀FN₅O₂

MW 429.45

InChIKey VBPDOLGPLMMJIB-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.94338

PSA 98.12

MR 120.229

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.88958

PM7_Total_Energy_ev -5204.09396

PM7_Electronic_Energy_ev -42891.47572

PM7_Dipole_Debye 8.21024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 432.82

PM7_COSMO_Volue_cubic_ang 503.06

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.9010702519379845

OPENEYE_Name 1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxo-ethyl]-3-(4-fluorophenyl)urea

SMILES C(#N)c1ccc(cc1)CC(C(=O)N2c3c(cccn3)CC2)NC(=O)Nc4ccc(cc4)F

Canonical_SMILES N#Cc1ccc(cc1)C[C@@H](C(=O)N1CCc2c1nccc2)NC(=O)Nc1ccc(cc1)F

InChI 1/C24H20FN5O2/c25-19-7-9-20(10-8-19)28-24(32)29-21(14-16-3-5-17(15-26)6-4-16)23(31)30-13-11-18-2-1-12-27-22(18)30/h1-10,12,21H,11,13-14H2,(H2,28,29,32)/f/h28-29H

InChI_3D 1S/C24H20FN5O2/c25-19-7-9-20(10-8-19)28-24(32)29-21(14-16-3-5-17(15-26)6-4-16)23(31)30-13-11-18-2-1-12-27-22(18)30/h1-10,12,21H,11,13-14H2,(H2,28,29,32)/t21-/m0/s1

AuxInfo 1/1/N:2,5,6,7,3,4,10,11,8,9,21,12,22,23,1,15,13,14,17,16,24,18,19,20,32,25,26,28,29,27,30,31/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s9;s2;s1s3d4;s5;s6d7;s8d9;s10d11;d14;;;s14;s21;s15;s19s23;t1;d12s18;s18s19s22;s16s20;s20s24;d19;d20;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:-1.0192,-6.7359,0;;-.6618,-5.0426,0;.6275,-6.2036,0;.868,.5079,0;.0109,-4.2956,0;1.3002,-5.4566,0;5.9271,-2.7542,0;6.4632,-4.4043,0;6.8831,-2.4436,0;7.4192,-4.0937,0;0,-1.0058,0;-.35,-5.9928,0;1.736,0,0;.9953,-4.4988,0;5.722,-3.733,0;7.634,-3.1118,0;1.736,-1.0071,0;3.0028,-2.2695,0;4.0278,-3.3728,0;2.6938,.311,0;3.2858,-.5036,0;1.6644,-3.7557,0;2.3336,-3.0126,0;-1.6884,-7.479,0;.868,-1.5037,0;2.6938,-1.3184,0;4.7709,-4.0419,0;3.0767,-3.6818,0;3.9809,-2.4774,0;4.2357,-2.3946,0;8.5851,-2.8028,0;-.4337,.2487,0;-1.151,-4.9393,0;.7813,-6.6793,0;.868,1.0079,0;-.145,-3.8205,0;1.7889,-5.562,0;5.5551,-2.4202,0;6.3585,-4.8932,0;6.9857,-1.9543,0;7.7897,-4.4294,0;-.4327,-1.2564,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;1.2929,-3.4211,0;2.036,-4.0903,0;1.962,-2.678,0;4.6669,-4.531,0;2.9727,-4.1708,0;

Duplicates CHEMBL5185462;CHEMBL5200365

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185462.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185462.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185462.sdf

Formula	C₂₄H₂₀FN₅O₂
MW	429.45
InChIKey	VBPDOLGPLMMJIB-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.94338
PSA	98.12
MR	120.229
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.88958
PM7_Total_Energy_ev	-5204.09396
PM7_Electronic_Energy_ev	-42891.47572
PM7_Dipole_Debye	8.21024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	432.82
PM7_COSMO_Volue_cubic_ang	503.06
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.9010702519379845
OPENEYE_Name	1-[(1~{S})-1-[(4-cyanophenyl)methyl]-2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-2-oxo-ethyl]-3-(4-fluorophenyl)urea
SMILES	C(#N)c1ccc(cc1)CC(C(=O)N2c3c(cccn3)CC2)NC(=O)Nc4ccc(cc4)F
Canonical_SMILES	N#Cc1ccc(cc1)C[C@@H](C(=O)N1CCc2c1nccc2)NC(=O)Nc1ccc(cc1)F
InChI	1/C24H20FN5O2/c25-19-7-9-20(10-8-19)28-24(32)29-21(14-16-3-5-17(15-26)6-4-16)23(31)30-13-11-18-2-1-12-27-22(18)30/h1-10,12,21H,11,13-14H2,(H2,28,29,32)/f/h28-29H
InChI_3D	1S/C24H20FN5O2/c25-19-7-9-20(10-8-19)28-24(32)29-21(14-16-3-5-17(15-26)6-4-16)23(31)30-13-11-18-2-1-12-27-22(18)30/h1-10,12,21H,11,13-14H2,(H2,28,29,32)/t21-/m0/s1
AuxInfo	1/1/N:2,5,6,7,3,4,10,11,8,9,21,12,22,23,1,15,13,14,17,16,24,18,19,20,32,25,26,28,29,27,30,31/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOFHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;;d8;s9;s2;s1s3d4;s5;s6d7;s8d9;s10d11;d14;;;s14;s21;s15;s19s23;t1;d12s18;s18s19s22;s16s20;s20s24;d19;d20;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s28;s29;/rC:-1.0192,-6.7359,0;;-.6618,-5.0426,0;.6275,-6.2036,0;.868,.5079,0;.0109,-4.2956,0;1.3002,-5.4566,0;5.9271,-2.7542,0;6.4632,-4.4043,0;6.8831,-2.4436,0;7.4192,-4.0937,0;0,-1.0058,0;-.35,-5.9928,0;1.736,0,0;.9953,-4.4988,0;5.722,-3.733,0;7.634,-3.1118,0;1.736,-1.0071,0;3.0028,-2.2695,0;4.0278,-3.3728,0;2.6938,.311,0;3.2858,-.5036,0;1.6644,-3.7557,0;2.3336,-3.0126,0;-1.6884,-7.479,0;.868,-1.5037,0;2.6938,-1.3184,0;4.7709,-4.0419,0;3.0767,-3.6818,0;3.9809,-2.4774,0;4.2357,-2.3946,0;8.5851,-2.8028,0;-.4337,.2487,0;-1.151,-4.9393,0;.7813,-6.6793,0;.868,1.0079,0;-.145,-3.8205,0;1.7889,-5.562,0;5.5551,-2.4202,0;6.3585,-4.8932,0;6.9857,-1.9543,0;7.7897,-4.4294,0;-.4327,-1.2564,0;2.4905,.7678,0;3.1268,.561,0;3.6573,-.169,0;3.6574,-.8382,0;1.2929,-3.4211,0;2.036,-4.0903,0;1.962,-2.678,0;4.6669,-4.531,0;2.9727,-4.1708,0;
Duplicates	CHEMBL5185462;CHEMBL5200365
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185462.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185462.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185462.sdf