CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191931 (2534281)

Formula C₂₂H₁₉FN₄O

MW 374.42

InChIKey ZCOBLNTXTVOSRO-AVTCJGCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 5.1971

PSA 69.81

MR 108.285

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.59423

PM7_Total_Energy_ev -4463.65713

PM7_Electronic_Energy_ev -36375.79982

PM7_Dipole_Debye 2.83948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.818

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 362.2

PM7_COSMO_Volue_cubic_ang 446.74

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.818

PM7_Energy_Gap_ev 8.446

PM7_Global_Hardness_ev 4.223

PM7_Global_Softness_ev 0.23679848448969926

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -1.05575

PM7_Electrophilicity_ev 2.499884560738811

OPENEYE_Name 1-(2-fluorophenyl)-3-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea

SMILES c1ccc(c(c1)NC(=O)NCCc2cccc(c2)c3cc4cc[nH]c4nc3)F

Canonical_SMILES O=C(Nc1ccccc1F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

InChI 1/C22H19FN4O/c23-19-6-1-2-7-20(19)27-22(28)25-10-8-15-4-3-5-16(12-15)18-13-17-9-11-24-21(17)26-14-18/h1-7,9,11-14H,8,10H2,(H,24,26)(H2,25,27,28)/f/h24-25,27H

InChI_3D 1S/C22H19FN4O/c23-19-6-1-2-7-20(19)27-22(28)25-10-8-15-4-3-5-16(12-15)18-13-17-9-11-24-21(17)26-14-18/h1-7,9,11-14H,8,10H2,(H,24,26)(H2,25,27,28)

AuxInfo 1/1/N:2,1,3,5,4,7,6,21,8,22,12,10,9,11,16,14,13,15,18,17,19,20,28,24,26,23,25,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;;;d8;s8d9;s4d10;s9d11s14;d5s10;d6;d7s17;s13;;s16;s21;s11d19;s12s19;s17s20;s20s22;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s24;s25;s26;/rC:-5.2305,7.992,0;-5.2407,8.992,0;-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-4.3622,7.4958,0;-4.3739,9.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-3.4954,8.0048,0;-3.4968,9.0099,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-2.6272,7.5086,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-2.6345,9.5162,0;-5.6617,7.7389,0;-5.6759,9.2382,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-4.3593,6.9958,0;-4.379,10.0009,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-2.1953,7.7604,0;-1.3227,6.2642,0;

Duplicates CHEMBL5191931

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191931.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191931.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191931.sdf

Formula	C₂₂H₁₉FN₄O
MW	374.42
InChIKey	ZCOBLNTXTVOSRO-AVTCJGCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	5.1971
PSA	69.81
MR	108.285
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.59423
PM7_Total_Energy_ev	-4463.65713
PM7_Electronic_Energy_ev	-36375.79982
PM7_Dipole_Debye	2.83948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.818
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	362.2
PM7_COSMO_Volue_cubic_ang	446.74
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.818
PM7_Energy_Gap_ev	8.446
PM7_Global_Hardness_ev	4.223
PM7_Global_Softness_ev	0.23679848448969926
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-1.05575
PM7_Electrophilicity_ev	2.499884560738811
OPENEYE_Name	1-(2-fluorophenyl)-3-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea
SMILES	c1ccc(c(c1)NC(=O)NCCc2cccc(c2)c3cc4cc[nH]c4nc3)F
Canonical_SMILES	O=C(Nc1ccccc1F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C22H19FN4O/c23-19-6-1-2-7-20(19)27-22(28)25-10-8-15-4-3-5-16(12-15)18-13-17-9-11-24-21(17)26-14-18/h1-7,9,11-14H,8,10H2,(H,24,26)(H2,25,27,28)/f/h24-25,27H
InChI_3D	1S/C22H19FN4O/c23-19-6-1-2-7-20(19)27-22(28)25-10-8-15-4-3-5-16(12-15)18-13-17-9-11-24-21(17)26-14-18/h1-7,9,11-14H,8,10H2,(H,24,26)(H2,25,27,28)
AuxInfo	1/1/N:2,1,3,5,4,7,6,21,8,22,12,10,9,11,16,14,13,15,18,17,19,20,28,24,26,23,25,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;;;;d8;s8d9;s4d10;s9d11s14;d5s10;d6;d7s17;s13;;s16;s21;s11d19;s12s19;s17s20;s20s22;d20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s24;s25;s26;/rC:-5.2305,7.992,0;-5.2407,8.992,0;-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-4.3622,7.4958,0;-4.3739,9.5009,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;-1.7416,3.0124,0;-3.4954,8.0048,0;-3.4968,9.0099,0;1.736,-.0013,0;-2.6228,6.5086,0;-1.7459,4.0124,0;-1.7503,5.0124,0;.868,-.4979,0;2.6938,-.3126,0;-2.6272,7.5086,0;-1.7547,6.0124,0;-3.4867,6.0048,0;-2.6345,9.5162,0;-5.6617,7.7389,0;-5.6759,9.2382,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-4.3593,6.9958,0;-4.379,10.0009,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-.4327,-.2506,0;3.7858,.5022,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-2.2503,5.0102,0;-1.2503,5.0145,0;2.8483,-.7881,0;-2.1953,7.7604,0;-1.3227,6.2642,0;
Duplicates	CHEMBL5191931
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191931.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191931.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191931.sdf