CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189572_p7 (2531664)

Formula C₂₃H₂₇F₂N₄O₄

MW 461.49

InChIKey NZFWKAQTAVKKHV-RVCOQOPBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 1.9673

PSA 95.56

MR 125.778

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.81125

PM7_Total_Energy_ev -6039.86008

PM7_Electronic_Energy_ev -51579.47732

PM7_Dipole_Debye 19.15122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.729

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 452.29

PM7_COSMO_Volue_cubic_ang 541.89

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 10.729

PM7_Energy_Gap_ev 6.597

PM7_Global_Hardness_ev 3.2985

PM7_Global_Softness_ev 0.3031681067151736

PM7_Chemical_Potential_ev -7.4305

PM7_Electronigativity_ev 7.4305

PM7_Back_Donation_Energy_ev -0.824625

PM7_Electrophilicity_ev 8.369308814612703

OPENEYE_Name (2~{S})-3-(3,5-difluorophenyl)-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[[2-(2-oxopiperazin-4-ium-1-yl)acetyl]amino]propanamide

SMILES c1cc(ccc1N(C(=O)C(Cc2cc(cc(c2)F)F)NC(=O)CN3C(=O)C[NH2+]CC3)C)OC

Canonical_SMILES COc1ccc(cc1)N(C(=O)[C@H](Cc1cc(F)cc(c1)F)NC(=O)CN1CC[NH2+]CC1=O)C

InChI 1/C23H26F2N4O4/c1-28(18-3-5-19(33-2)6-4-18)23(32)20(11-15-9-16(24)12-17(25)10-15)27-21(30)14-29-8-7-26-13-22(29)31/h3-6,9-10,12,20,26H,7-8,11,13-14H2,1-2H3,(H,27,30)/p+1/fC23H27F2N4O4/h26-27H/q+1

InChI_3D 1S/C23H26F2N4O4/c1-28(18-3-5-19(33-2)6-4-18)23(32)20(11-15-9-16(24)12-17(25)10-15)27-21(30)14-29-8-7-26-13-22(29)31/h3-6,9-10,12,20,26H,7-8,11,13-14H2,1-2H3,(H,27,30)/p+1/t20-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,17,18,5,6,21,7,16,22,8,11,12,9,10,23,14,13,15,32,33,24,26,27,25,29,28,30,31/E:(3,4)(5,6)(9,10)(16,17)(24,25)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s3d4;s5d7;d6s7;;;;s13;;s17;;;s8;s14;s15s21;s16s17;s13s18s22;s14s23;s9s15s19;d13;d14;d15;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s24;/rC:.0043,-5.0027,0;-.8632,-6.5052,0;-.8663,-4.5001,0;-1.7338,-6.0026,0;4.2347,-4.1374,0;4.2373,-5.8725,0;5.7386,-5.0028,0;3.7334,-5.0027,0;.0014,-6.0027,0;-1.7397,-4.9975,0;5.2347,-4.133,0;5.2424,-5.877,0;0,-1.0051,0;.8674,-3.5027,0;1.7334,-6.0027,0;;1.7348,0,0;1.7348,-1.0051,0;.8674,-7.5027,0;-2.6057,-3.4975,0;2.7334,-5.0027,0;.8674,-2.5027,0;1.7334,-5.0027,0;.8674,.5075,0;.8674,-1.5027,0;1.7334,-4.0027,0;.8674,-6.5027,0;-.8653,-1.5063,0;.0014,-4.0027,0;2.5995,-6.5027,0;-2.6057,-4.4975,0;5.7322,-3.2655,0;5.7437,-6.7423,0;.4377,-4.7533,0;-.8625,-7.0052,0;-.8648,-4.0001,0;-2.166,-6.2539,0;3.9841,-3.7047,0;3.9866,-6.3051,0;6.2386,-5.0006,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;2.2273,-.9187,0;1.9049,-1.4753,0;.3674,-7.5027,0;1.3674,-7.5027,0;.8674,-8.0027,0;-2.1057,-3.4975,0;-3.1057,-3.4975,0;-2.6057,-2.9975,0;2.7334,-4.5027,0;2.7334,-5.5027,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.2334,-5.0027,0;.5453,.8899,0;2.1664,-3.7527,0;1.1895,.8899,0;

Duplicates CHEMBL5189572_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189572_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189572_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189572_p7.sdf

Formula	C₂₃H₂₇F₂N₄O₄
MW	461.49
InChIKey	NZFWKAQTAVKKHV-RVCOQOPBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	1.9673
PSA	95.56
MR	125.778
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.81125
PM7_Total_Energy_ev	-6039.86008
PM7_Electronic_Energy_ev	-51579.47732
PM7_Dipole_Debye	19.15122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.729
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	452.29
PM7_COSMO_Volue_cubic_ang	541.89
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	10.729
PM7_Energy_Gap_ev	6.597
PM7_Global_Hardness_ev	3.2985
PM7_Global_Softness_ev	0.3031681067151736
PM7_Chemical_Potential_ev	-7.4305
PM7_Electronigativity_ev	7.4305
PM7_Back_Donation_Energy_ev	-0.824625
PM7_Electrophilicity_ev	8.369308814612703
OPENEYE_Name	(2~{S})-3-(3,5-difluorophenyl)-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[[2-(2-oxopiperazin-4-ium-1-yl)acetyl]amino]propanamide
SMILES	c1cc(ccc1N(C(=O)C(Cc2cc(cc(c2)F)F)NC(=O)CN3C(=O)C[NH2+]CC3)C)OC
Canonical_SMILES	COc1ccc(cc1)N(C(=O)[C@H](Cc1cc(F)cc(c1)F)NC(=O)CN1CC[NH2+]CC1=O)C
InChI	1/C23H26F2N4O4/c1-28(18-3-5-19(33-2)6-4-18)23(32)20(11-15-9-16(24)12-17(25)10-15)27-21(30)14-29-8-7-26-13-22(29)31/h3-6,9-10,12,20,26H,7-8,11,13-14H2,1-2H3,(H,27,30)/p+1/fC23H27F2N4O4/h26-27H/q+1
InChI_3D	1S/C23H26F2N4O4/c1-28(18-3-5-19(33-2)6-4-18)23(32)20(11-15-9-16(24)12-17(25)10-15)27-21(30)14-29-8-7-26-13-22(29)31/h3-6,9-10,12,20,26H,7-8,11,13-14H2,1-2H3,(H,27,30)/p+1/t20-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,17,18,5,6,21,7,16,22,8,11,12,9,10,23,14,13,15,32,33,24,26,27,25,29,28,30,31/E:(3,4)(5,6)(9,10)(16,17)(24,25)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5s6;s1d2;s3d4;s5d7;d6s7;;;;s13;;s17;;;s8;s14;s15s21;s16s17;s13s18s22;s14s23;s9s15s19;d13;d14;d15;s10s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s26;s24;/rC:.0043,-5.0027,0;-.8632,-6.5052,0;-.8663,-4.5001,0;-1.7338,-6.0026,0;4.2347,-4.1374,0;4.2373,-5.8725,0;5.7386,-5.0028,0;3.7334,-5.0027,0;.0014,-6.0027,0;-1.7397,-4.9975,0;5.2347,-4.133,0;5.2424,-5.877,0;0,-1.0051,0;.8674,-3.5027,0;1.7334,-6.0027,0;;1.7348,0,0;1.7348,-1.0051,0;.8674,-7.5027,0;-2.6057,-3.4975,0;2.7334,-5.0027,0;.8674,-2.5027,0;1.7334,-5.0027,0;.8674,.5075,0;.8674,-1.5027,0;1.7334,-4.0027,0;.8674,-6.5027,0;-.8653,-1.5063,0;.0014,-4.0027,0;2.5995,-6.5027,0;-2.6057,-4.4975,0;5.7322,-3.2655,0;5.7437,-6.7423,0;.4377,-4.7533,0;-.8625,-7.0052,0;-.8648,-4.0001,0;-2.166,-6.2539,0;3.9841,-3.7047,0;3.9866,-6.3051,0;6.2386,-5.0006,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;2.2273,-.9187,0;1.9049,-1.4753,0;.3674,-7.5027,0;1.3674,-7.5027,0;.8674,-8.0027,0;-2.1057,-3.4975,0;-3.1057,-3.4975,0;-2.6057,-2.9975,0;2.7334,-4.5027,0;2.7334,-5.5027,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.2334,-5.0027,0;.5453,.8899,0;2.1664,-3.7527,0;1.1895,.8899,0;
Duplicates	CHEMBL5189572_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189572_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189572_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189572_p7.sdf