CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198919_p7 (2541873)

Formula C₂₃H₃₀F₃N₄O₂

MW 451.52

InChIKey QSDLAVURJSELLX-ZDCKDJGYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.6037

PSA 58.9

MR 120.258

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.53618

PM7_Total_Energy_ev -5956.01548

PM7_Electronic_Energy_ev -49905.00777

PM7_Dipole_Debye 25.12331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.808

PM7_LUMO_Energy_ev -3.679

PM7_COSMO_Area_square_ang 453.59

PM7_COSMO_Volue_cubic_ang 547.31

PM7_Electron_Affinity_ev 3.679

PM7_Ionization_Energy_ev 10.808

PM7_Energy_Gap_ev 7.129

PM7_Global_Hardness_ev 3.5645

PM7_Global_Softness_ev 0.28054425585636134

PM7_Chemical_Potential_ev -7.2435

PM7_Electronigativity_ev 7.2435

PM7_Back_Donation_Energy_ev -0.891125

PM7_Electrophilicity_ev 7.35983900266517

OPENEYE_Name 3-[[4-(3,3-difluoropropoxy)phenyl]methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea

SMILES c1cc(ccc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(cn3)F)OCCC(F)F

Canonical_SMILES FC(CCOc1ccc(cc1)CNC(=O)N([C@@H]1CC[N@H+](CC1)C)Cc1ccc(cn1)F)F

InChI 1/C23H29F3N4O2/c1-29-11-8-20(9-12-29)30(16-19-5-4-18(24)15-27-19)23(31)28-14-17-2-6-21(7-3-17)32-13-10-22(25)26/h2-7,15,20,22H,8-14,16H2,1H3,(H,28,31)/p+1/fC23H30F3N4O2/h28-29H/q+1

InChI_3D 1S/C23H29F3N4O2/c1-29-11-8-20(9-12-29)30(16-19-5-4-18(24)15-27-19)23(31)28-14-17-2-6-21(7-3-17)32-13-10-22(25)26/h2-7,15,20,22H,8-14,16H2,1H3,(H,28,31)/p+1

AuxInfo 1/1/N:18,1,2,5,6,3,4,13,14,21,15,16,22,19,7,20,8,10,11,17,9,23,12,30,31,32,24,26,25,27,28,29/E:(2,3)(6,7)(8,9)(11,12)(25,26)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s11;;s21;s21;s7d11;s15s16s18;s12s19;s12s17s20;d12;s9s22;s10;s23;s23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s25;/rC:-6.0578,.4874,0;-6.9297,1.9873,0;-6.9268,-.0178,0;-7.7987,1.4822,0;;-.8675,.4975,0;.8675,1.5027,0;-6.0636,1.4874,0;-7.8017,.477,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.9561,5.1849,0;-1.6226,4.0749,0;-2.313,5.9575,0;-.9795,4.8475,0;-2.6077,4.2476,0;-1.3317,7.5427,0;-5.1991,1.9899,0;-1.735,2.0001,0;-8.6604,-2.0255,0;-8.6633,-1.0255,0;-8.6574,-3.0255,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.6663,-.0255,0;1.7328,-.0038,0;-7.6574,-3.0226,0;-9.6574,-3.0285,0;-5.6237,.2393,0;-6.9305,2.4873,0;-6.9239,-.5178,0;-8.2318,1.7322,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3876,4.9324,0;-3.2794,5.5664,0;-1.1889,3.8262,0;-1.7927,3.6047,0;-2.7475,6.2049,0;-2.1457,6.4287,0;-.5465,5.0975,0;-.6574,4.4651,0;-3.0996,4.1583,0;-.8317,7.5456,0;-1.8317,7.5397,0;-1.3347,8.0426,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-8.1604,-2.024,0;-9.1604,-2.027,0;-9.1633,-1.027,0;-8.1633,-1.024,0;-8.6559,-3.5255,0;-4.336,2.9925,0;-.8292,5.8805,0;

Duplicates CHEMBL5198919_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p7.sdf

Formula	C₂₃H₃₀F₃N₄O₂
MW	451.52
InChIKey	QSDLAVURJSELLX-ZDCKDJGYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.6037
PSA	58.9
MR	120.258
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.53618
PM7_Total_Energy_ev	-5956.01548
PM7_Electronic_Energy_ev	-49905.00777
PM7_Dipole_Debye	25.12331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.808
PM7_LUMO_Energy_ev	-3.679
PM7_COSMO_Area_square_ang	453.59
PM7_COSMO_Volue_cubic_ang	547.31
PM7_Electron_Affinity_ev	3.679
PM7_Ionization_Energy_ev	10.808
PM7_Energy_Gap_ev	7.129
PM7_Global_Hardness_ev	3.5645
PM7_Global_Softness_ev	0.28054425585636134
PM7_Chemical_Potential_ev	-7.2435
PM7_Electronigativity_ev	7.2435
PM7_Back_Donation_Energy_ev	-0.891125
PM7_Electrophilicity_ev	7.35983900266517
OPENEYE_Name	3-[[4-(3,3-difluoropropoxy)phenyl]methyl]-1-[(5-fluoro-2-pyridyl)methyl]-1-(1-methylpiperidin-1-ium-4-yl)urea
SMILES	c1cc(ccc1CNC(=O)N(C2CC[NH+](CC2)C)Cc3ccc(cn3)F)OCCC(F)F
Canonical_SMILES	FC(CCOc1ccc(cc1)CNC(=O)N([C@@H]1CC[N@H+](CC1)C)Cc1ccc(cn1)F)F
InChI	1/C23H29F3N4O2/c1-29-11-8-20(9-12-29)30(16-19-5-4-18(24)15-27-19)23(31)28-14-17-2-6-21(7-3-17)32-13-10-22(25)26/h2-7,15,20,22H,8-14,16H2,1H3,(H,28,31)/p+1/fC23H30F3N4O2/h28-29H/q+1
InChI_3D	1S/C23H29F3N4O2/c1-29-11-8-20(9-12-29)30(16-19-5-4-18(24)15-27-19)23(31)28-14-17-2-6-21(7-3-17)32-13-10-22(25)26/h2-7,15,20,22H,8-14,16H2,1H3,(H,28,31)/p+1
AuxInfo	1/1/N:18,1,2,5,6,3,4,13,14,21,15,16,22,19,7,20,8,10,11,17,9,23,12,30,31,32,24,26,25,27,28,29/E:(2,3)(6,7)(8,9)(11,12)(25,26)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s6;;;;s13;s14;s13s14;;s8;s11;;s21;s21;s7d11;s15s16s18;s12s19;s12s17s20;d12;s9s22;s10;s23;s23;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s25;/rC:-6.0578,.4874,0;-6.9297,1.9873,0;-6.9268,-.0178,0;-7.7987,1.4822,0;;-.8675,.4975,0;.8675,1.5027,0;-6.0636,1.4874,0;-7.8017,.477,0;.8675,.4975,0;-.8675,1.5027,0;-3.467,1.995,0;-2.9561,5.1849,0;-1.6226,4.0749,0;-2.313,5.9575,0;-.9795,4.8475,0;-2.6077,4.2476,0;-1.3317,7.5427,0;-5.1991,1.9899,0;-1.735,2.0001,0;-8.6604,-2.0255,0;-8.6633,-1.0255,0;-8.6574,-3.0255,0;0,2.0104,0;-1.3214,5.7927,0;-4.3345,2.4925,0;-2.6025,2.4976,0;-3.4641,.995,0;-8.6663,-.0255,0;1.7328,-.0038,0;-7.6574,-3.0226,0;-9.6574,-3.0285,0;-5.6237,.2393,0;-6.9305,2.4873,0;-6.9239,-.5178,0;-8.2318,1.7322,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-3.3876,4.9324,0;-3.2794,5.5664,0;-1.1889,3.8262,0;-1.7927,3.6047,0;-2.7475,6.2049,0;-2.1457,6.4287,0;-.5465,5.0975,0;-.6574,4.4651,0;-3.0996,4.1583,0;-.8317,7.5456,0;-1.8317,7.5397,0;-1.3347,8.0426,0;-5.4504,2.4222,0;-4.9478,1.5576,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-8.1604,-2.024,0;-9.1604,-2.027,0;-9.1633,-1.027,0;-8.1633,-1.024,0;-8.6559,-3.5255,0;-4.336,2.9925,0;-.8292,5.8805,0;
Duplicates	CHEMBL5198919_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198919_p7.sdf