CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185638_p7 (2527439)

Formula C₂₁H₂₃F₃N₅O₃

MW 450.44

InChIKey OGAXEWUVZAHJHG-VRSXTBKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.4988

PSA 96.59

MR 116.462

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.81144

PM7_Total_Energy_ev -6097.73944

PM7_Electronic_Energy_ev -50158.6882

PM7_Dipole_Debye 4.95341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.082

PM7_LUMO_Energy_ev -3.855

PM7_COSMO_Area_square_ang 410.43

PM7_COSMO_Volue_cubic_ang 482.32

PM7_Electron_Affinity_ev 3.855

PM7_Ionization_Energy_ev 11.082

PM7_Energy_Gap_ev 7.227

PM7_Global_Hardness_ev 3.6135

PM7_Global_Softness_ev 0.2767400027674

PM7_Chemical_Potential_ev -7.4685

PM7_Electronigativity_ev 7.4685

PM7_Back_Donation_Energy_ev -0.903375

PM7_Electrophilicity_ev 7.718070049813201

OPENEYE_Name (2~{S})-1-[2-[(5~{S})-2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrrolidine-2-carboxamide

SMILES c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)CCC4C(F)(F)F)N5CCCC5C(=O)N

Canonical_SMILES NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2[nH]c(c1)N1C(=O)CC[C@H]1C(F)(F)F

InChI 1/C21H22F3N5O3/c22-21(23,24)16-5-6-18(30)29(16)17-11-27-8-9-32-15-10-12(3-4-13(15)20(27)26-17)28-7-1-2-14(28)19(25)31/h3-4,10-11,14,16H,1-2,5-9H2,(H2,25,31)/p+1/fC21H23F3N5O3/h26H,25H2/q+1

InChI_3D 1S/C21H23F3N5O3/c22-21(23,24)16-5-6-18(30)29(16)17-11-27-8-9-32-15-10-12(3-4-13(15)20(27)26-17)28-7-1-2-14(28)19(25)31/h3-4,10-11,14,16,26H,1-2,5-9H2,(H2,25,31)/t14-,16-/m0/s1

AuxInfo 1/1/N:14,15,2,1,13,12,17,16,18,3,4,6,5,19,7,20,8,10,11,9,21,30,31,32,26,22,23,24,25,27,28,29/E:(22,23,24)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;s10;s12;;s14;;s14;s16;s11s15;s13;s20;s8d9;s4s9s16;s6s17s19;s8s10s20;s11;d10;d11;s7s18;s21;s21;s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s26;s26;s22;/rC:2.5752,4.5717,0;3.3072,5.253,0;2.1272,6.5209,0;-.3106,3.1291,0;1.6192,4.865,0;3.0832,6.2276,0;1.3952,5.8396,0;.4993,2.5426,0;.9969,4.0822,0;-.3065,.9518,0;3.133,9.5634,0;;1.0015,0,0;5.2867,7.591,0;4.6055,8.3251,0;-.6278,4.8616,0;4.7974,6.7189,0;-.4067,5.8368,0;3.6957,7.9063,0;1.3133,.9518,0;2.9108,.2372,0;1.3074,3.1316,0;-.0031,4.0807,0;3.8152,6.9089,0;.5008,1.5426,0;2.1521,9.7583,0;-1.2577,1.2604,0;3.7922,10.3153,0;.4936,6.2721,0;3.3191,1.1501,0;2.5024,-.6756,0;3.8236,-.1711,0;2.6872,4.0844,0;3.7853,5.1063,0;2.0152,7.0082,0;-.7859,2.9739,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;5.616,7.9672,0;5.695,7.3025,0;4.3497,8.7548,0;5.0058,8.6247,0;-.9389,4.4702,0;-1.0786,5.0778,0;5.2571,6.5221,0;4.6507,6.2409,0;-.9067,5.8361,0;-.5187,6.3241,0;3.2081,7.7956,0;1.5638,1.3845,0;1.8225,9.3824,0;1.9914,10.2318,0;1.7832,2.9778,0;

Duplicates CHEMBL5185638_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p7.sdf

Formula	C₂₁H₂₃F₃N₅O₃
MW	450.44
InChIKey	OGAXEWUVZAHJHG-VRSXTBKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.4988
PSA	96.59
MR	116.462
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.81144
PM7_Total_Energy_ev	-6097.73944
PM7_Electronic_Energy_ev	-50158.6882
PM7_Dipole_Debye	4.95341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.082
PM7_LUMO_Energy_ev	-3.855
PM7_COSMO_Area_square_ang	410.43
PM7_COSMO_Volue_cubic_ang	482.32
PM7_Electron_Affinity_ev	3.855
PM7_Ionization_Energy_ev	11.082
PM7_Energy_Gap_ev	7.227
PM7_Global_Hardness_ev	3.6135
PM7_Global_Softness_ev	0.2767400027674
PM7_Chemical_Potential_ev	-7.4685
PM7_Electronigativity_ev	7.4685
PM7_Back_Donation_Energy_ev	-0.903375
PM7_Electrophilicity_ev	7.718070049813201
OPENEYE_Name	(2~{S})-1-[2-[(5~{S})-2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-1-ium-9-yl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc2c1-c3[nH+]c(cn3CCO2)N4C(=O)CCC4C(F)(F)F)N5CCCC5C(=O)N
Canonical_SMILES	NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1c2[nH]c(c1)N1C(=O)CC[C@H]1C(F)(F)F
InChI	1/C21H22F3N5O3/c22-21(23,24)16-5-6-18(30)29(16)17-11-27-8-9-32-15-10-12(3-4-13(15)20(27)26-17)28-7-1-2-14(28)19(25)31/h3-4,10-11,14,16H,1-2,5-9H2,(H2,25,31)/p+1/fC21H23F3N5O3/h26H,25H2/q+1
InChI_3D	1S/C21H23F3N5O3/c22-21(23,24)16-5-6-18(30)29(16)17-11-27-8-9-32-15-10-12(3-4-13(15)20(27)26-17)28-7-1-2-14(28)19(25)31/h3-4,10-11,14,16,26H,1-2,5-9H2,(H2,25,31)/t14-,16-/m0/s1
AuxInfo	1/1/N:14,15,2,1,13,12,17,16,18,3,4,6,5,19,7,20,8,10,11,9,21,30,31,32,26,22,23,24,25,27,28,29/E:(22,23,24)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;s10;s12;;s14;;s14;s16;s11s15;s13;s20;s8d9;s4s9s16;s6s17s19;s8s10s20;s11;d10;d11;s7s18;s21;s21;s21;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s26;s26;s22;/rC:2.5752,4.5717,0;3.3072,5.253,0;2.1272,6.5209,0;-.3106,3.1291,0;1.6192,4.865,0;3.0832,6.2276,0;1.3952,5.8396,0;.4993,2.5426,0;.9969,4.0822,0;-.3065,.9518,0;3.133,9.5634,0;;1.0015,0,0;5.2867,7.591,0;4.6055,8.3251,0;-.6278,4.8616,0;4.7974,6.7189,0;-.4067,5.8368,0;3.6957,7.9063,0;1.3133,.9518,0;2.9108,.2372,0;1.3074,3.1316,0;-.0031,4.0807,0;3.8152,6.9089,0;.5008,1.5426,0;2.1521,9.7583,0;-1.2577,1.2604,0;3.7922,10.3153,0;.4936,6.2721,0;3.3191,1.1501,0;2.5024,-.6756,0;3.8236,-.1711,0;2.6872,4.0844,0;3.7853,5.1063,0;2.0152,7.0082,0;-.7859,2.9739,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;5.616,7.9672,0;5.695,7.3025,0;4.3497,8.7548,0;5.0058,8.6247,0;-.9389,4.4702,0;-1.0786,5.0778,0;5.2571,6.5221,0;4.6507,6.2409,0;-.9067,5.8361,0;-.5187,6.3241,0;3.2081,7.7956,0;1.5638,1.3845,0;1.8225,9.3824,0;1.9914,10.2318,0;1.7832,2.9778,0;
Duplicates	CHEMBL5185638_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185638_p7.sdf