CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196330 (2539101)

Formula C₂₂H₁₉FN₄O

MW 374.42

InChIKey QGQGTPAYEJSFMJ-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 9.45032

PM7_Total_Energy_ev -4463.79524

PM7_Electronic_Energy_ev -36197.41381

PM7_Dipole_Debye 5.65056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 367.37

PM7_COSMO_Volue_cubic_ang 449.59

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.5148432253487822

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

SMILES c1cc(cc(c1)CCNC(=O)Nc2cccc(c2)F)c3cc4cc[nH]c4nc3

Canonical_SMILES O=C(Nc1cccc(c1)F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2

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

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

AuxInfo 1/1/N:1,2,4,3,6,5,21,7,22,12,9,8,10,11,16,14,13,15,18,17,19,20,28,24,26,23,25,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;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:-2.6025,1.4957,0;-5.2304,7.9947,0;-1.7328,1.002,0;-2.6068,2.5009,0;-4.36,7.5022,0;-5.2362,8.9999,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-3.5013,9.01,0;;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;-4.3717,9.5126,0;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;-4.3775,10.5126,0;-3.034,1.2432,0;-5.6616,7.7416,0;-1.7306,.502,0;-3.0417,2.7477,0;-4.3571,7.0023,0;-5.6714,9.2461,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-3.069,9.2612,0;-.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 CHEMBL5196330

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196330.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196330.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196330.sdf

Formula	C₂₂H₁₉FN₄O
MW	374.42
InChIKey	QGQGTPAYEJSFMJ-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	9.45032
PM7_Total_Energy_ev	-4463.79524
PM7_Electronic_Energy_ev	-36197.41381
PM7_Dipole_Debye	5.65056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	367.37
PM7_COSMO_Volue_cubic_ang	449.59
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.5148432253487822
OPENEYE_Name	1-(3-fluorophenyl)-3-[2-[3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]ethyl]urea
SMILES	c1cc(cc(c1)CCNC(=O)Nc2cccc(c2)F)c3cc4cc[nH]c4nc3
Canonical_SMILES	O=C(Nc1cccc(c1)F)NCCc1cccc(c1)c1cnc2c(c1)cc[nH]2
InChI	1/C22H19FN4O/c23-19-5-2-6-20(13-19)27-22(28)25-9-7-15-3-1-4-16(11-15)18-12-17-8-10-24-21(17)26-14-18/h1-6,8,10-14H,7,9H2,(H,24,26)(H2,25,27,28)/f/h24-25,27H
InChI_3D	1S/C22H19FN4O/c23-19-5-2-6-20(13-19)27-22(28)25-9-7-15-3-1-4-16(11-15)18-12-17-8-10-24-21(17)26-14-18/h1-6,8,10-14H,7,9H2,(H,24,26)(H2,25,27,28)
AuxInfo	1/1/N:1,2,4,3,6,5,21,7,22,12,9,8,10,11,16,14,13,15,18,17,19,20,28,24,26,23,25,27/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;;;;d7;s7d8;s3d9;s8d11s14;d4s9;s5d10;d6s10;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:-2.6025,1.4957,0;-5.2304,7.9947,0;-1.7328,1.002,0;-2.6068,2.5009,0;-4.36,7.5022,0;-5.2362,8.9999,0;2.6938,1.3168,0;.868,1.5137,0;-.8719,2.5085,0;-3.5013,9.01,0;;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;-4.3717,9.5126,0;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;-4.3775,10.5126,0;-3.034,1.2432,0;-5.6616,7.7416,0;-1.7306,.502,0;-3.0417,2.7477,0;-4.3571,7.0023,0;-5.6714,9.2461,0;2.8483,1.7923,0;.868,2.0137,0;-.4392,2.7591,0;-3.069,9.2612,0;-.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	CHEMBL5196330
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196330.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196330.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196330.sdf