CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190029_s0_t1 (2532196)

Formula C₂₁H₂₄FN₆O₂

MW 411.46

InChIKey YRXCLNKWVLFSPQ-DMPUXXFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 2.2468

PSA 83.06

MR 121.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.31801

PM7_Total_Energy_ev -5067.40415

PM7_Electronic_Energy_ev -40839.31844

PM7_Dipole_Debye 8.08421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.103

PM7_LUMO_Energy_ev -5.961

PM7_COSMO_Area_square_ang 431.91

PM7_COSMO_Volue_cubic_ang 477.63

PM7_Electron_Affinity_ev 5.961

PM7_Ionization_Energy_ev 11.103

PM7_Energy_Gap_ev 5.142

PM7_Global_Hardness_ev 2.571

PM7_Global_Softness_ev 0.38895371450797356

PM7_Chemical_Potential_ev -8.532

PM7_Electronigativity_ev 8.532

PM7_Back_Donation_Energy_ev -0.64275

PM7_Electrophilicity_ev 14.156947491248541

OPENEYE_Name ~{N}-[4-fluoro-3-[(3~{E})-3-[(1~{S})-2-methoxy-1-methyl-ethyl]iminoimidazo[1,2-a]pyrimidin-4-ium-7-yl]phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3cc[n+]4c(n3)N=CC4=NC(C)COC)F

Canonical_SMILES COC[C@@H](/N=C/1C=Nc2[n+]1ccc(n2)c1cc(ccc1F)NC(=O)N1CCCC1)C

InChI 1/C21H23FN6O2/c1-14(13-30-2)24-19-12-23-20-26-18(7-10-28(19)20)16-11-15(5-6-17(16)22)25-21(29)27-8-3-4-9-27/h5-7,10-12,14H,3-4,8-9,13H2,1-2H3/p+1/fC21H24FN6O2/h25H/q+1

InChI_3D 1S/C21H23FN6O2/c1-14(13-30-2)24-19-12-23-20-26-18(7-10-28(19)20)16-11-15(5-6-17(16)22)25-21(29)27-8-3-4-9-27/h5-7,10-12,14H,3-4,8-9,13H2,1-2H3/p+1/b24-19+/t14-/m0/s1

AuxInfo 1/5/N:18,19,14,15,1,2,7,16,17,8,3,9,20,21,5,4,6,12,10,11,13,30,22,27,26,23,24,25,28,29/E:(3,4)(8,9)/F:m/E:m/CRV:28+1,29-1/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;;s9;;s4s7;;;s14;s14;s15;;;;s18s20;d9s11;s11d12;s13s16s17;s8s10d11;s5s13;w10s21;d13;s19s20;s6;s1;s2;s3;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s26;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;;.868,.5079,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;-1.655,-6.1028,0;-.0352,-6.0982,0;4.1889,.4918,0;3.3574,4.4044,0;3.7731,2.4481,0;3.981,1.4699,0;2.6938,-1.3184,0;.868,-1.5037,0;-.8494,-5.5097,0;1.736,0,0;-1.7219,-4.0135,0;3.0028,1.262,0;.0101,-4.0059,0;3.5652,3.4262,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;-.4337,.2487,0;.868,1.0079,0;3.7858,-.5036,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;4.678,.5957,0;3.6998,.3878,0;4.2928,.0027,0;2.8683,4.3004,0;3.8464,4.5083,0;3.2534,4.8935,0;4.2622,2.552,0;3.284,2.3441,0;4.4701,1.5739,0;-2.1538,-4.2653,0;

Duplicates CHEMBL5190029_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190029_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190029_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190029_s0_t1.sdf

Formula	C₂₁H₂₄FN₆O₂
MW	411.46
InChIKey	YRXCLNKWVLFSPQ-DMPUXXFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	2.2468
PSA	83.06
MR	121.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.31801
PM7_Total_Energy_ev	-5067.40415
PM7_Electronic_Energy_ev	-40839.31844
PM7_Dipole_Debye	8.08421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.103
PM7_LUMO_Energy_ev	-5.961
PM7_COSMO_Area_square_ang	431.91
PM7_COSMO_Volue_cubic_ang	477.63
PM7_Electron_Affinity_ev	5.961
PM7_Ionization_Energy_ev	11.103
PM7_Energy_Gap_ev	5.142
PM7_Global_Hardness_ev	2.571
PM7_Global_Softness_ev	0.38895371450797356
PM7_Chemical_Potential_ev	-8.532
PM7_Electronigativity_ev	8.532
PM7_Back_Donation_Energy_ev	-0.64275
PM7_Electrophilicity_ev	14.156947491248541
OPENEYE_Name	~{N}-[4-fluoro-3-[(3~{E})-3-[(1~{S})-2-methoxy-1-methyl-ethyl]iminoimidazo[1,2-a]pyrimidin-4-ium-7-yl]phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3cc[n+]4c(n3)N=CC4=NC(C)COC)F
Canonical_SMILES	COC[C@@H](/N=C/1C=Nc2[n+]1ccc(n2)c1cc(ccc1F)NC(=O)N1CCCC1)C
InChI	1/C21H23FN6O2/c1-14(13-30-2)24-19-12-23-20-26-18(7-10-28(19)20)16-11-15(5-6-17(16)22)25-21(29)27-8-3-4-9-27/h5-7,10-12,14H,3-4,8-9,13H2,1-2H3/p+1/fC21H24FN6O2/h25H/q+1
InChI_3D	1S/C21H23FN6O2/c1-14(13-30-2)24-19-12-23-20-26-18(7-10-28(19)20)16-11-15(5-6-17(16)22)25-21(29)27-8-3-4-9-27/h5-7,10-12,14H,3-4,8-9,13H2,1-2H3/p+1/b24-19+/t14-/m0/s1
AuxInfo	1/5/N:18,19,14,15,1,2,7,16,17,8,3,9,20,21,5,4,6,12,10,11,13,30,22,27,26,23,24,25,28,29/E:(3,4)(8,9)/F:m/E:m/CRV:28+1,29-1/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;;s9;;s4s7;;;s14;s14;s15;;;;s18s20;d9s11;s11d12;s13s16s17;s8s10d11;s5s13;w10s21;d13;s19s20;s6;s1;s2;s3;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s26;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;;.868,.5079,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-.8537,-4.5097,0;-1.3458,-7.0537,0;-.3443,-7.0509,0;-1.655,-6.1028,0;-.0352,-6.0982,0;4.1889,.4918,0;3.3574,4.4044,0;3.7731,2.4481,0;3.981,1.4699,0;2.6938,-1.3184,0;.868,-1.5037,0;-.8494,-5.5097,0;1.736,0,0;-1.7219,-4.0135,0;3.0028,1.262,0;.0101,-4.0059,0;3.5652,3.4262,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;-.4337,.2487,0;.868,1.0079,0;3.7858,-.5036,0;-1.2926,-7.5508,0;-1.8348,-7.1582,0;.1449,-7.1542,0;-.3956,-7.5482,0;-2.1113,-6.3071,0;-1.9068,-5.6708,0;.214,-5.6647,0;.4218,-6.3011,0;4.678,.5957,0;3.6998,.3878,0;4.2928,.0027,0;2.8683,4.3004,0;3.8464,4.5083,0;3.2534,4.8935,0;4.2622,2.552,0;3.284,2.3441,0;4.4701,1.5739,0;-2.1538,-4.2653,0;
Duplicates	CHEMBL5190029_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190029_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190029_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190029_s0_t1.sdf