CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190905 (2533169)

Formula C₂₃H₁₇F₂N₃O₂

MW 405.41

InChIKey JRROIIGZUXSAEF-HXTKINSTNA-N

Entry_Date 2023-09-01

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 -55.13833

PM7_Total_Energy_ev -5133.56623

PM7_Electronic_Energy_ev -39286.90828

PM7_Dipole_Debye 6.78814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 385.65

PM7_COSMO_Volue_cubic_ang 453.28

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 2.9374482479299173

OPENEYE_Name 4-[(2,4-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)Cc5ccc(cc5F)F

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

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

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

AuxInfo 1/1/N:3,1,4,2,5,10,21,22,6,7,8,9,23,12,11,15,13,17,14,18,16,19,20,29,30,25,24,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s5d6;s1d7;s6d9s12;s2;s3;s7d14;s4d8;s8d15;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;-.4413,3.4132,0;-1.0656,4.1944,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-2.4242,3.1151,0;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;-2.0552,4.0501,0;-1.8036,2.3244,0;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;-2.6761,4.834,0;-2.1707,1.3942,0;4.3936,.7462,0;3.0903,1.506,0;.0531,3.4876,0;-.8821,4.6595,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;-2.9189,3.0429,0;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 CHEMBL5190905

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190905.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190905.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190905.sdf

Formula	C₂₃H₁₇F₂N₃O₂
MW	405.41
InChIKey	JRROIIGZUXSAEF-HXTKINSTNA-N
Entry_Date	2023-09-01
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	-55.13833
PM7_Total_Energy_ev	-5133.56623
PM7_Electronic_Energy_ev	-39286.90828
PM7_Dipole_Debye	6.78814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	385.65
PM7_COSMO_Volue_cubic_ang	453.28
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	2.9374482479299173
OPENEYE_Name	4-[(2,4-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)Cc5ccc(cc5F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2
InChI	1/C23H17F2N3O2/c24-18-3-1-16(20(25)11-18)13-28-7-8-30-21-10-14(2-4-19(21)23(28)29)17-9-15-5-6-26-22(15)27-12-17/h1-6,9-12H,7-8,13H2,(H,26,27)/f/h26H
InChI_3D	1S/C23H17F2N3O2/c24-18-3-1-16(20(25)11-18)13-28-7-8-30-21-10-14(2-4-19(21)23(28)29)17-9-15-5-6-26-22(15)27-12-17/h1-6,9-12H,7-8,13H2,(H,26,27)
AuxInfo	1/1/N:3,1,4,2,5,10,21,22,6,7,8,9,23,12,11,15,13,17,14,18,16,19,20,29,30,25,24,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s5d6;s1d7;s6d9s12;s2;s3;s7d14;s4d8;s8d15;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;-.4413,3.4132,0;-1.0656,4.1944,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-2.4242,3.1151,0;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;-2.0552,4.0501,0;-1.8036,2.3244,0;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;-2.6761,4.834,0;-2.1707,1.3942,0;4.3936,.7462,0;3.0903,1.506,0;.0531,3.4876,0;-.8821,4.6595,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;-2.9189,3.0429,0;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	CHEMBL5190905
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190905.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190905.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190905.sdf