CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197043 (2539894)

Formula C₂₃H₁₈FN₃O₂

MW 387.41

InChIKey HCMGZHCRNKMDFK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.3417

PSA 58.22

MR 112.165

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.84464

PM7_Total_Energy_ev -4681.38082

PM7_Electronic_Energy_ev -36846.71155

PM7_Dipole_Debye 6.96699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 378.46

PM7_COSMO_Volue_cubic_ang 444.13

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.8945

PM7_Electronigativity_ev 4.8945

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 2.868654083343312

OPENEYE_Name 4-[(2-fluorophenyl)methyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one

SMILES c1ccc(c(c1)CN2C(=O)c3ccc(cc3OCC2)c4cc5cc[nH]c5nc4)F

Canonical_SMILES O=C1N(CCOc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)Cc1ccccc1F

InChI 1/C23H18FN3O2/c24-20-4-2-1-3-17(20)14-27-9-10-29-21-12-15(5-6-19(21)23(27)28)18-11-16-7-8-25-22(16)26-13-18/h1-8,11-13H,9-10,14H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H18FN3O2/c24-20-4-2-1-3-17(20)14-27-9-10-29-21-12-15(5-6-19(21)23(27)28)18-11-16-7-8-25-22(16)26-13-18/h1-8,11-13H,9-10,14H2,(H,25,26)

AuxInfo 1/1/N:1,2,5,6,3,4,7,11,21,22,8,9,10,23,13,12,16,14,15,18,17,19,20,29,25,24,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;;d7;s7d8;s3d9;s8d10s13;s4;d5;s9d15;d6s16;s12;s15;;s21;s16;s10d19;s11s19;s20s21s23;d20;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s25;/rC:-2.428,3.1055,0;-2.0692,4.0389,0;3.9596,.4979,0;3.0895,1.006,0;-1.8036,2.3244,0;-1.0758,4.1928,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-.4413,3.4132,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;.5469,3.5662,0;-2.9222,3.029,0;-2.383,4.4281,0;4.3936,.7462,0;3.0903,1.506,0;-1.9851,1.8585,0;-.8964,4.6595,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;

Duplicates CHEMBL5197043

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197043.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197043.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197043.sdf

Formula	C₂₃H₁₈FN₃O₂
MW	387.41
InChIKey	HCMGZHCRNKMDFK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.3417
PSA	58.22
MR	112.165
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.84464
PM7_Total_Energy_ev	-4681.38082
PM7_Electronic_Energy_ev	-36846.71155
PM7_Dipole_Debye	6.96699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	378.46
PM7_COSMO_Volue_cubic_ang	444.13
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.8945
PM7_Electronigativity_ev	4.8945
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	2.868654083343312
OPENEYE_Name	4-[(2-fluorophenyl)methyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1ccc(c(c1)CN2C(=O)c3ccc(cc3OCC2)c4cc5cc[nH]c5nc4)F
Canonical_SMILES	O=C1N(CCOc2c1ccc(c2)c1cnc2c(c1)cc[nH]2)Cc1ccccc1F
InChI	1/C23H18FN3O2/c24-20-4-2-1-3-17(20)14-27-9-10-29-21-12-15(5-6-19(21)23(27)28)18-11-16-7-8-25-22(16)26-13-18/h1-8,11-13H,9-10,14H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H18FN3O2/c24-20-4-2-1-3-17(20)14-27-9-10-29-21-12-15(5-6-19(21)23(27)28)18-11-16-7-8-25-22(16)26-13-18/h1-8,11-13H,9-10,14H2,(H,25,26)
AuxInfo	1/1/N:1,2,5,6,3,4,7,11,21,22,8,9,10,23,13,12,16,14,15,18,17,19,20,29,25,24,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;;;d7;s7d8;s3d9;s8d10s13;s4;d5;s9d15;d6s16;s12;s15;;s21;s16;s10d19;s11s19;s20s21s23;d20;s17s22;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s25;/rC:-2.428,3.1055,0;-2.0692,4.0389,0;3.9596,.4979,0;3.0895,1.006,0;-1.8036,2.3244,0;-1.0758,4.1928,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-.4413,3.4132,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-.1859,1.6971,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;.5469,3.5662,0;-2.9222,3.029,0;-2.383,4.4281,0;4.3936,.7462,0;3.0903,1.506,0;-1.9851,1.8585,0;-.8964,4.6595,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;
Duplicates	CHEMBL5197043
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197043.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197043.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197043.sdf