CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196721_s0_p0_t1 (2539539)

Formula C₂₃H₂₅FN₇O₃

MW 466.5

InChIKey NZFWCDSKSCNQNO-JRCADJDVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 4.9645

PSA 141.37

MR 131.938

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.44882

PM7_Total_Energy_ev -5807.72176

PM7_Electronic_Energy_ev -52552.3119

PM7_Dipole_Debye 20.38238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.319

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 430.73

PM7_COSMO_Volue_cubic_ang 545.55

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 11.319

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -7.5205

PM7_Electronigativity_ev 7.5205

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 7.444770336975122

OPENEYE_Name 3-[[4-[(3-fluorophenyl)methylamino]-5-nitro-pyrimidin-2-yl]amino]-~{N}-[(3~{S})-piperidin-1-ium-3-yl]benzamide

SMILES c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)N(=O)=O)C(=O)NC4CCC[NH2+]C4

Canonical_SMILES Fc1cccc(c1)CNc1nc(ncc1N(=O)=O)Nc1cccc(c1)C(=O)N[C@H]1CCC[NH2+]C1

InChI 1/C23H24FN7O3/c24-17-6-1-4-15(10-17)12-26-21-20(31(33)34)14-27-23(30-21)29-18-7-2-5-16(11-18)22(32)28-19-8-3-9-25-13-19/h1-2,4-7,10-11,14,19,25H,3,8-9,12-13H2,(H,28,32)(H2,26,27,29,30)/p+1/fC23H25FN7O3/h25-26,28-29H/q+1

InChI_3D 1S/C23H24FN7O3/c24-17-6-1-4-15(10-17)12-26-21-20(31(33)34)14-27-23(30-21)29-18-7-2-5-16(11-18)22(32)28-19-8-3-9-25-13-19/h1-2,4-7,10-11,14,19,25H,3,8-9,12-13H2,(H,28,32)(H2,26,27,29,30)/p+1/t19-/m0/s1

AuxInfo 1/1/N:2,1,18,4,3,6,5,19,20,8,7,23,21,9,11,10,14,12,22,13,15,17,16,34,30,27,24,28,26,25,29,31,32,33/E:(33,34)/F:m/E:m/CRV:31.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d9;d6s8;s13;;s10;;s18;s18;;s19s21;s11;s9d16;d15s16;s12s16;s15s23;s17s22;s13;s20s21;d17;d29;d29;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s26;s27;s28;s30;s30;/rC:4.3389,-.5102,0;4.3344,-2.4951,0;5.205,-.0101,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3359,-3.5003,0;4.3417,1.495,0;2.6009,-3.5028,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;3.4668,1.0001,0;;3.4691,-4.0092,0;.8674,-.4976,0;1.7348,1.0051,0;6.079,1.4861,0;8.9376,4.4627,0;8.5879,3.5258,0;8.2956,5.2361,0;6.9606,4.128,0;7.6026,3.3545,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0833,2.4861,0;-.8653,-.5012,0;7.3038,5.0727,0;6.9428,.9824,0;-.864,-1.5012,0;-1.732,-.0024,0;3.4706,-5.0092,0;4.3382,-1.0102,0;4.7667,-2.2438,0;5.6373,-.2614,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.77,-3.7484,0;4.3446,1.995,0;2.1675,-3.7522,0;-.4337,1.2538,0;9.3688,4.2096,0;9.2614,4.8437,0;8.5857,3.0258,0;9.0797,3.4359,0;8.7304,5.483,0;8.1289,5.7075,0;6.5279,4.3786,0;6.6379,3.746,0;7.7721,2.8841,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;5.6514,2.738,0;7.3075,5.5727,0;6.8117,5.1612,0;

Duplicates CHEMBL5196721_s0_p0_t1;CHEMBL5196721_s0_p7_t0;CHEMBL5196721_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196721_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196721_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196721_s0_p0_t1.sdf

Formula	C₂₃H₂₅FN₇O₃
MW	466.5
InChIKey	NZFWCDSKSCNQNO-JRCADJDVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	4.9645
PSA	141.37
MR	131.938
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.44882
PM7_Total_Energy_ev	-5807.72176
PM7_Electronic_Energy_ev	-52552.3119
PM7_Dipole_Debye	20.38238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.319
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	430.73
PM7_COSMO_Volue_cubic_ang	545.55
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	11.319
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-7.5205
PM7_Electronigativity_ev	7.5205
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	7.444770336975122
OPENEYE_Name	3-[[4-[(3-fluorophenyl)methylamino]-5-nitro-pyrimidin-2-yl]amino]-~{N}-[(3~{S})-piperidin-1-ium-3-yl]benzamide
SMILES	c1cc(cc(c1)Nc2ncc(c(n2)NCc3cccc(c3)F)N(=O)=O)C(=O)NC4CCC[NH2+]C4
Canonical_SMILES	Fc1cccc(c1)CNc1nc(ncc1N(=O)=O)Nc1cccc(c1)C(=O)N[C@H]1CCC[NH2+]C1
InChI	1/C23H24FN7O3/c24-17-6-1-4-15(10-17)12-26-21-20(31(33)34)14-27-23(30-21)29-18-7-2-5-16(11-18)22(32)28-19-8-3-9-25-13-19/h1-2,4-7,10-11,14,19,25H,3,8-9,12-13H2,(H,28,32)(H2,26,27,29,30)/p+1/fC23H25FN7O3/h25-26,28-29H/q+1
InChI_3D	1S/C23H24FN7O3/c24-17-6-1-4-15(10-17)12-26-21-20(31(33)34)14-27-23(30-21)29-18-7-2-5-16(11-18)22(32)28-19-8-3-9-25-13-19/h1-2,4-7,10-11,14,19,25H,3,8-9,12-13H2,(H,28,32)(H2,26,27,29,30)/p+1/t19-/m0/s1
AuxInfo	1/1/N:2,1,18,4,3,6,5,19,20,8,7,23,21,9,11,10,14,12,22,13,15,17,16,34,30,27,24,28,26,25,29,31,32,33/E:(33,34)/F:m/E:m/CRV:31.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4d8;d5s7;d9;d6s8;s13;;s10;;s18;s18;;s19s21;s11;s9d16;d15s16;s12s16;s15s23;s17s22;s13;s20s21;d17;d29;d29;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s26;s27;s28;s30;s30;/rC:4.3389,-.5102,0;4.3344,-2.4951,0;5.205,-.0101,0;3.4662,-1.9988,0;3.4699,-.005,0;4.3359,-3.5003,0;4.3417,1.495,0;2.6009,-3.5028,0;0,1.0051,0;5.2108,.9899,0;2.5994,-2.4976,0;3.4668,1.0001,0;;3.4691,-4.0092,0;.8674,-.4976,0;1.7348,1.0051,0;6.079,1.4861,0;8.9376,4.4627,0;8.5879,3.5258,0;8.2956,5.2361,0;6.9606,4.128,0;7.6026,3.3545,0;1.7334,-1.9976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.8674,-1.4976,0;6.0833,2.4861,0;-.8653,-.5012,0;7.3038,5.0727,0;6.9428,.9824,0;-.864,-1.5012,0;-1.732,-.0024,0;3.4706,-5.0092,0;4.3382,-1.0102,0;4.7667,-2.2438,0;5.6373,-.2614,0;3.4655,-1.4988,0;3.0369,-.2551,0;4.77,-3.7484,0;4.3446,1.995,0;2.1675,-3.7522,0;-.4337,1.2538,0;9.3688,4.2096,0;9.2614,4.8437,0;8.5857,3.0258,0;9.0797,3.4359,0;8.7304,5.483,0;8.1289,5.7075,0;6.5279,4.3786,0;6.6379,3.746,0;7.7721,2.8841,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6037,2.0026,0;.4344,-1.7476,0;5.6514,2.738,0;7.3075,5.5727,0;6.8117,5.1612,0;
Duplicates	CHEMBL5196721_s0_p0_t1;CHEMBL5196721_s0_p7_t0;CHEMBL5196721_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196721_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196721_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196721_s0_p0_t1.sdf