CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191049_s0 (2533322)

Formula C₂₁H₂₁F₂N₃O₃

MW 401.41

InChIKey ASBFKGREGBKFKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.9223

PSA 67.6

MR 109.488

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.24193

PM7_Total_Energy_ev -5238.00943

PM7_Electronic_Energy_ev -41923.13655

PM7_Dipole_Debye 6.3438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 387.12

PM7_COSMO_Volue_cubic_ang 459.84

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.9145846999627283

OPENEYE_Name 8-[(1~{R})-1-(3,5-difluoroanilino)ethyl]-6-methyl-2-morpholino-1,3-benzoxazin-4-one

SMILES c1c2c(c(cc1C)C(C)Nc3cc(cc(c3)F)F)oc(nc2=O)N4CCOCC4

Canonical_SMILES Cc1cc([C@H](Nc2cc(F)cc(c2)F)C)c2c(c1)c(=O)nc(o2)N1CCOCC1

InChI 1/C21H21F2N3O3/c1-12-7-17(13(2)24-16-10-14(22)9-15(23)11-16)19-18(8-12)20(27)25-21(29-19)26-3-5-28-6-4-26/h7-11,13,24H,3-6H2,1-2H3

InChI_3D 1S/C21H21F2N3O3/c1-12-7-17(13(2)24-16-10-14(22)9-15(23)11-16)19-18(8-12)20(27)25-21(29-19)26-3-5-28-6-4-26/h7-11,13,24H,3-6H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:19,20,15,16,17,18,2,1,5,3,4,7,21,11,12,9,8,6,10,13,14,28,29,24,22,23,25,27,26/E:(3,4)(5,6)(10,11)(14,15)(22,23)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;s2;d3s4;s6d8;s3d5;d4s5;s6;;;;s15;s16;s7;;s8s20;s13d14;s14s15s16;s9s21;d13;s10s14;s17s18;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;/rC:.8679,-.4977,0;0,1.0056,0;-.1333,4.9963,0;-1.6373,4.131,0;-1.6348,5.866,0;1.7371,0,0;;.8679,1.5135,0;-.6321,4.1295,0;1.7358,1.0056,0;-.6296,5.8645,0;-2.1437,4.9992,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;-.8653,-.5013,0;1.8679,3.2635,0;.8679,3.2635,0;3.4748,.0023,0;4.3394,1.5082,0;-.1321,3.2635,0;2.6037,-1.4989,0;2.6012,1.5123,0;6.0801,2.5139,0;-.1271,6.7291,0;-3.1437,5.0007,0;.8677,-.9977,0;-.4337,1.2543,0;.3667,4.9956,0;-1.8867,3.6976,0;-1.8829,6.3001,0;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;1.8679,3.7635,0;1.8679,2.7635,0;2.3679,3.2635,0;.8679,3.7635,0;-.3821,2.8305,0;

Duplicates CHEMBL5191049_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191049_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191049_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191049_s0.sdf

Formula	C₂₁H₂₁F₂N₃O₃
MW	401.41
InChIKey	ASBFKGREGBKFKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.9223
PSA	67.6
MR	109.488
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.24193
PM7_Total_Energy_ev	-5238.00943
PM7_Electronic_Energy_ev	-41923.13655
PM7_Dipole_Debye	6.3438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	387.12
PM7_COSMO_Volue_cubic_ang	459.84
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.9145846999627283
OPENEYE_Name	8-[(1~{R})-1-(3,5-difluoroanilino)ethyl]-6-methyl-2-morpholino-1,3-benzoxazin-4-one
SMILES	c1c2c(c(cc1C)C(C)Nc3cc(cc(c3)F)F)oc(nc2=O)N4CCOCC4
Canonical_SMILES	Cc1cc([C@H](Nc2cc(F)cc(c2)F)C)c2c(c1)c(=O)nc(o2)N1CCOCC1
InChI	1/C21H21F2N3O3/c1-12-7-17(13(2)24-16-10-14(22)9-15(23)11-16)19-18(8-12)20(27)25-21(29-19)26-3-5-28-6-4-26/h7-11,13,24H,3-6H2,1-2H3
InChI_3D	1S/C21H21F2N3O3/c1-12-7-17(13(2)24-16-10-14(22)9-15(23)11-16)19-18(8-12)20(27)25-21(29-19)26-3-5-28-6-4-26/h7-11,13,24H,3-6H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:19,20,15,16,17,18,2,1,5,3,4,7,21,11,12,9,8,6,10,13,14,28,29,24,22,23,25,27,26/E:(3,4)(5,6)(10,11)(14,15)(22,23)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;s2;d3s4;s6d8;s3d5;d4s5;s6;;;;s15;s16;s7;;s8s20;s13d14;s14s15s16;s9s21;d13;s10s14;s17s18;s11;s12;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s24;/rC:.8679,-.4977,0;0,1.0056,0;-.1333,4.9963,0;-1.6373,4.131,0;-1.6348,5.866,0;1.7371,0,0;;.8679,1.5135,0;-.6321,4.1295,0;1.7358,1.0056,0;-.6296,5.8645,0;-2.1437,4.9992,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3362,2.5082,0;5.2041,1.0059,0;5.2065,3.0111,0;6.0745,1.5088,0;-.8653,-.5013,0;1.8679,3.2635,0;.8679,3.2635,0;3.4748,.0023,0;4.3394,1.5082,0;-.1321,3.2635,0;2.6037,-1.4989,0;2.6012,1.5123,0;6.0801,2.5139,0;-.1271,6.7291,0;-3.1437,5.0007,0;.8677,-.9977,0;-.4337,1.2543,0;.3667,4.9956,0;-1.8867,3.6976,0;-1.8829,6.3001,0;3.8439,2.4203,0;4.1645,2.9778,0;5.5253,.6227,0;4.8821,.6234,0;4.8843,3.3934,0;5.5263,3.3955,0;6.5672,1.5938,0;6.2447,1.0387,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;1.8679,3.7635,0;1.8679,2.7635,0;2.3679,3.2635,0;.8679,3.7635,0;-.3821,2.8305,0;
Duplicates	CHEMBL5191049_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191049_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191049_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191049_s0.sdf