CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199647 (2542633)

Formula C₂₃H₁₇F₂N₃O₂

MW 405.41

InChIKey QDGVJYDWVKUQTH-HXTKINSTNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 30

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 3.7

logP 4.4808

PSA 58.22

MR 112.123

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.96636

PM7_Total_Energy_ev -5133.55812

PM7_Electronic_Energy_ev -39320.89079

PM7_Dipole_Debye 5.75744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 385.78

PM7_COSMO_Volue_cubic_ang 454.22

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 8.323

PM7_Global_Hardness_ev 4.1615

PM7_Global_Softness_ev 0.24029796948215787

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -1.040375

PM7_Electrophilicity_ev 2.9493055689054426

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

SMILES c1cc2c(cc1c3cc4cc[nH]c4nc3)OCCN(C2=O)Cc5cc(ccc5F)F

Canonical_SMILES Fc1ccc(c(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2)F

InChI 1/C23H17F2N3O2/c24-18-2-4-20(25)17(10-18)13-28-7-8-30-21-11-14(1-3-19(21)23(28)29)16-9-15-5-6-26-22(15)27-12-16/h1-6,9-12H,7-8,13H2,(H,26,27)/f/h26H

InChI_3D 1S/C23H17F2N3O2/c24-18-2-4-20(25)17(10-18)13-28-7-8-30-21-11-14(1-3-19(21)23(28)29)16-9-15-5-6-26-22(15)27-12-16/h1-6,9-12H,7-8,13H2,(H,26,27)

AuxInfo 1/1/N:1,3,2,4,5,10,21,22,6,8,7,9,23,12,11,13,15,17,14,18,16,19,20,29,30,25,24,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s5d6;s1d7;s6d9s12;s2;s8;s7d14;s3d8;s4d15;s11;s14;;s21;s15;s9d19;s10s19;s20s21s23;d20;s16s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s25;/rC:3.9596,.4979,0;3.0895,1.006,0;-2.0692,4.0389,0;-1.0758,4.1928,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-1.8036,2.3244,0;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;-2.428,3.1055,0;-.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;-3.4163,2.9525,0;.5469,3.5662,0;4.3936,.7462,0;3.0903,1.506,0;-2.383,4.4281,0;-.8964,4.6595,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;-1.9851,1.8585,0;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 CHEMBL5199647

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199647.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199647.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199647.sdf

Formula	C₂₃H₁₇F₂N₃O₂
MW	405.41
InChIKey	QDGVJYDWVKUQTH-HXTKINSTNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	30
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	3.7
logP	4.4808
PSA	58.22
MR	112.123
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.96636
PM7_Total_Energy_ev	-5133.55812
PM7_Electronic_Energy_ev	-39320.89079
PM7_Dipole_Debye	5.75744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	385.78
PM7_COSMO_Volue_cubic_ang	454.22
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	8.323
PM7_Global_Hardness_ev	4.1615
PM7_Global_Softness_ev	0.24029796948215787
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-1.040375
PM7_Electrophilicity_ev	2.9493055689054426
OPENEYE_Name	4-[(2,5-difluorophenyl)methyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc2c(cc1c3cc4cc[nH]c4nc3)OCCN(C2=O)Cc5cc(ccc5F)F
Canonical_SMILES	Fc1ccc(c(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2)F
InChI	1/C23H17F2N3O2/c24-18-2-4-20(25)17(10-18)13-28-7-8-30-21-11-14(1-3-19(21)23(28)29)16-9-15-5-6-26-22(15)27-12-16/h1-6,9-12H,7-8,13H2,(H,26,27)/f/h26H
InChI_3D	1S/C23H17F2N3O2/c24-18-2-4-20(25)17(10-18)13-28-7-8-30-21-11-14(1-3-19(21)23(28)29)16-9-15-5-6-26-22(15)27-12-16/h1-6,9-12H,7-8,13H2,(H,26,27)
AuxInfo	1/1/N:1,3,2,4,5,10,21,22,6,8,7,9,23,12,11,13,15,17,14,18,16,19,20,29,30,25,24,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s5d6;s1d7;s6d9s12;s2;s8;s7d14;s3d8;s4d15;s11;s14;;s21;s15;s9d19;s10s19;s20s21s23;d20;s16s22;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s25;/rC:3.9596,.4979,0;3.0895,1.006,0;-2.0692,4.0389,0;-1.0758,4.1928,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-1.8036,2.3244,0;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;-2.428,3.1055,0;-.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;-3.4163,2.9525,0;.5469,3.5662,0;4.3936,.7462,0;3.0903,1.506,0;-2.383,4.4281,0;-.8964,4.6595,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;-1.9851,1.8585,0;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	CHEMBL5199647
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199647.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199647.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199647.sdf