CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197818_p0 (2540716)

Formula C₂₁H₂₄FN₇O

MW 409.47

InChIKey SCTITZCAFMEXJI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.9774

PSA 77.8

MR 123.559

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.31936

PM7_Total_Energy_ev -4965.75926

PM7_Electronic_Energy_ev -40241.95091

PM7_Dipole_Debye 4.77463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 418.58

PM7_COSMO_Volue_cubic_ang 466.99

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.376

PM7_Global_Hardness_ev 3.688

PM7_Global_Softness_ev 0.27114967462039047

PM7_Chemical_Potential_ev -4.587

PM7_Electronigativity_ev 4.587

PM7_Back_Donation_Energy_ev -0.922

PM7_Electrophilicity_ev 2.852571719088937

OPENEYE_Name ~{N}-[4-fluoro-3-(3-piperazin-1-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide

SMILES c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N5CCNCC5)F

Canonical_SMILES O=C(N1CCCC1)Nc1ccc(c(c1)c1ccn2c(n1)ncc2N1CCNCC1)F

InChI 1/C21H24FN7O/c22-17-4-3-15(25-21(30)28-8-1-2-9-28)13-16(17)18-5-10-29-19(14-24-20(29)26-18)27-11-6-23-7-12-27/h3-5,10,13-14,23H,1-2,6-9,11-12H2,(H,25,30)/f/h25H

InChI_3D 1S/C21H24FN7O/c22-17-4-3-15(25-21(30)28-8-1-2-9-28)13-16(17)18-5-10-29-19(14-24-20(29)26-18)27-11-6-23-7-12-27/h3-5,10,13-14,23H,1-2,6-9,11-12H2,(H,25,30)

AuxInfo 1/1/N:14,15,1,2,10,18,19,16,17,11,20,21,3,4,6,5,7,12,8,9,13,30,25,22,28,23,26,27,24,29/E:(1,2)(6,7)(8,9)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18;s19;s4d9;s9d12;s8s9s11;s18s19;s8s20s21;s13s16s17;s6s13;d13;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s28;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;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;4.2953,2.4325,0;2.6454,2.9687,0;3.9846,1.4766,0;2.3348,2.0128,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.6241,3.1738,0;3.0028,1.262,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-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;4.6024,2.8271,0;4.7369,2.1982,0;2.1503,3.0387,0;2.6289,3.4684,0;4.4799,1.408,0;4.004,.977,0;2.0254,1.62,0;1.8937,2.2484,0;3.7786,3.6494,0;-2.1538,-4.2654,0;

Duplicates CHEMBL5197818_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p0.sdf

Formula	C₂₁H₂₄FN₇O
MW	409.47
InChIKey	SCTITZCAFMEXJI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.9774
PSA	77.8
MR	123.559
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.31936
PM7_Total_Energy_ev	-4965.75926
PM7_Electronic_Energy_ev	-40241.95091
PM7_Dipole_Debye	4.77463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	418.58
PM7_COSMO_Volue_cubic_ang	466.99
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.376
PM7_Global_Hardness_ev	3.688
PM7_Global_Softness_ev	0.27114967462039047
PM7_Chemical_Potential_ev	-4.587
PM7_Electronigativity_ev	4.587
PM7_Back_Donation_Energy_ev	-0.922
PM7_Electrophilicity_ev	2.852571719088937
OPENEYE_Name	~{N}-[4-fluoro-3-(3-piperazin-1-ylimidazo[1,2-a]pyrimidin-7-yl)phenyl]pyrrolidine-1-carboxamide
SMILES	c1cc(c(cc1NC(=O)N2CCCC2)c3ccn4c(cnc4n3)N5CCNCC5)F
Canonical_SMILES	O=C(N1CCCC1)Nc1ccc(c(c1)c1ccn2c(n1)ncc2N1CCNCC1)F
InChI	1/C21H24FN7O/c22-17-4-3-15(25-21(30)28-8-1-2-9-28)13-16(17)18-5-10-29-19(14-24-20(29)26-18)27-11-6-23-7-12-27/h3-5,10,13-14,23H,1-2,6-9,11-12H2,(H,25,30)/f/h25H
InChI_3D	1S/C21H24FN7O/c22-17-4-3-15(25-21(30)28-8-1-2-9-28)13-16(17)18-5-10-29-19(14-24-20(29)26-18)27-11-6-23-7-12-27/h3-5,10,13-14,23H,1-2,6-9,11-12H2,(H,25,30)
AuxInfo	1/1/N:14,15,1,2,10,18,19,16,17,11,20,21,3,4,6,5,7,12,8,9,13,30,25,22,28,23,26,27,24,29/E:(1,2)(6,7)(8,9)(11,12)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;s2d5;d4;;;d10;s5s10;;;s14;s14;s15;;;s18;s19;s4d9;s9d12;s8s9s11;s18s19;s8s20s21;s13s16s17;s6s13;d13;s7;s1;s2;s3;s4;s10;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s28;/rC:-2.5959,-2.5198,0;-2.6003,-1.5146,0;-.8609,-2.5122,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7263,-3.0135,0;-1.735,-1.0031,0;2.6938,.311,0;1.736,-1.0071,0;;.868,.5079,0;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;4.2953,2.4325,0;2.6454,2.9687,0;3.9846,1.4766,0;2.3348,2.0128,0;2.6938,-1.3184,0;.868,-1.5037,0;1.736,0,0;3.6241,3.1738,0;3.0028,1.262,0;-.8494,-5.5097,0;-1.7219,-4.0135,0;.0101,-4.0059,0;-1.7394,-.0031,0;-3.0275,-2.7723,0;-3.0351,-1.2677,0;-.4272,-2.7609,0;3.7858,-.5036,0;-.4337,.2487,0;.868,1.0079,0;-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;4.6024,2.8271,0;4.7369,2.1982,0;2.1503,3.0387,0;2.6289,3.4684,0;4.4799,1.408,0;4.004,.977,0;2.0254,1.62,0;1.8937,2.2484,0;3.7786,3.6494,0;-2.1538,-4.2654,0;
Duplicates	CHEMBL5197818_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197818_p0.sdf