CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190286_p7 (2532480)

Formula C₂₄H₂₆FN₆O₃

MW 465.51

InChIKey VJKHPOMKSRNBGY-UTYNTNRCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.4792

PSA 93.91

MR 132.335

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.86131

PM7_Total_Energy_ev -5758.89996

PM7_Electronic_Energy_ev -50270.91152

PM7_Dipole_Debye 24.39826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.721

PM7_LUMO_Energy_ev -3.882

PM7_COSMO_Area_square_ang 460.29

PM7_COSMO_Volue_cubic_ang 542.25

PM7_Electron_Affinity_ev 3.882

PM7_Ionization_Energy_ev 10.721

PM7_Energy_Gap_ev 6.839

PM7_Global_Hardness_ev 3.4195

PM7_Global_Softness_ev 0.29244041526538966

PM7_Chemical_Potential_ev -7.3015

PM7_Electronigativity_ev 7.3015

PM7_Back_Donation_Energy_ev -0.854875

PM7_Electrophilicity_ev 7.795277416288931

OPENEYE_Name [6-[[4-(1,3-benzodioxol-5-yl)-5-fluoro-pyrimidin-2-yl]amino]-3-pyridyl]-(4-isopropylpiperazin-4-ium-1-yl)methanone

SMILES c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CC[NH+](CC5)C(C)C)F)OCO2

Canonical_SMILES O=C(c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCO2)F)N1CC[NH+](CC1)C(C)C

InChI 1/C24H25FN6O3/c1-15(2)30-7-9-31(10-8-30)23(32)17-4-6-21(26-12-17)28-24-27-13-18(25)22(29-24)16-3-5-19-20(11-16)34-14-33-19/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,26,27,28,29)/p+1/fC24H26FN6O3/h28,30H/q+1

InChI_3D 1S/C24H25FN6O3/c1-15(2)30-7-9-31(10-8-30)23(32)17-4-6-21(26-12-17)28-24-27-13-18(25)22(29-24)16-3-5-19-20(11-16)34-14-33-19/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,26,27,28,29)/p+1

AuxInfo 1/1/N:22,23,1,2,3,4,19,20,17,18,5,6,7,21,24,8,9,12,10,11,14,13,16,15,34,25,26,30,27,29,28,31,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;s17;s18;;;;s22s23;s6d14;s7d15;d13s15;s16s17s18;s19s20s24;s14s15;d16;s10s21;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s30;s29;/rC:-2.579,-1.5092,0;;-2.5687,-2.5148,0;-.8675,.4975,0;-4.3153,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0164,0;-4.3148,-2.5167,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;1.7328,-.0038,0;2.5969,-2.2526,0;.8621,-2.2501,0;2.5955,-3.2577,0;.8607,-3.2552,0;-4.6465,-4.1122,0;3.496,-5.8697,0;2.0871,-5.7471,0;2.8529,-5.104,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;1.7303,-1.7538,0;1.7273,-3.764,0;-1.735,2.0001,0;2.5995,.495,0;-3.6456,-4.0023,0;-5.0603,-3.1939,0;-5.1908,-.0239,0;-2.1479,-1.256,0;0,-.5,0;-2.1346,-2.7629,0;-1.3001,.2469,0;-4.7492,-1.2684,0;1.3012,1.7514,0;-4.7695,1.7337,0;2.7678,-1.7827,0;3.0893,-2.3397,0;.3695,-2.3357,0;.6927,-1.7797,0;3.0878,-3.1707,0;2.7676,-3.7271,0;.6872,-3.7241,0;.3686,-3.1667,0;-4.5404,-4.6007,0;-5.1214,-4.2688,0;3.1131,-6.1913,0;3.8789,-5.5482,0;3.8176,-6.2526,0;2.4087,-6.13,0;1.7655,-5.3643,0;1.7043,-6.0687,0;3.2357,-4.7824,0;-1.7365,2.5001,0;1.4047,-4.1459,0;

Duplicates CHEMBL5190286_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p7.sdf

Formula	C₂₄H₂₆FN₆O₃
MW	465.51
InChIKey	VJKHPOMKSRNBGY-UTYNTNRCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.4792
PSA	93.91
MR	132.335
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.86131
PM7_Total_Energy_ev	-5758.89996
PM7_Electronic_Energy_ev	-50270.91152
PM7_Dipole_Debye	24.39826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.721
PM7_LUMO_Energy_ev	-3.882
PM7_COSMO_Area_square_ang	460.29
PM7_COSMO_Volue_cubic_ang	542.25
PM7_Electron_Affinity_ev	3.882
PM7_Ionization_Energy_ev	10.721
PM7_Energy_Gap_ev	6.839
PM7_Global_Hardness_ev	3.4195
PM7_Global_Softness_ev	0.29244041526538966
PM7_Chemical_Potential_ev	-7.3015
PM7_Electronigativity_ev	7.3015
PM7_Back_Donation_Energy_ev	-0.854875
PM7_Electrophilicity_ev	7.795277416288931
OPENEYE_Name	[6-[[4-(1,3-benzodioxol-5-yl)-5-fluoro-pyrimidin-2-yl]amino]-3-pyridyl]-(4-isopropylpiperazin-4-ium-1-yl)methanone
SMILES	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CC[NH+](CC5)C(C)C)F)OCO2
Canonical_SMILES	O=C(c1ccc(nc1)Nc1ncc(c(n1)c1ccc2c(c1)OCO2)F)N1CC[NH+](CC1)C(C)C
InChI	1/C24H25FN6O3/c1-15(2)30-7-9-31(10-8-30)23(32)17-4-6-21(26-12-17)28-24-27-13-18(25)22(29-24)16-3-5-19-20(11-16)34-14-33-19/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,26,27,28,29)/p+1/fC24H26FN6O3/h28,30H/q+1
InChI_3D	1S/C24H25FN6O3/c1-15(2)30-7-9-31(10-8-30)23(32)17-4-6-21(26-12-17)28-24-27-13-18(25)22(29-24)16-3-5-19-20(11-16)34-14-33-19/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,26,27,28,29)/p+1
AuxInfo	1/1/N:22,23,1,2,3,4,19,20,17,18,5,6,7,21,24,8,9,12,10,11,14,13,16,15,34,25,26,30,27,29,28,31,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1d5;s2d6;s3;s5d10;d7;s8s12;s4;;s9;;;s17;s18;;;;s22s23;s6d14;s7d15;d13s15;s16s17s18;s19s20s24;s14s15;d16;s10s21;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s30;s29;/rC:-2.579,-1.5092,0;;-2.5687,-2.5148,0;-.8675,.4975,0;-4.3153,-1.5167,0;.8675,1.5027,0;-4.3343,1.4875,0;-3.4523,-1.0101,0;.8675,.4975,0;-3.4404,-3.0164,0;-4.3148,-2.5167,0;-4.3284,.4824,0;-3.4582,-.0102,0;-.8675,1.5027,0;-2.5995,1.4976,0;1.7328,-.0038,0;2.5969,-2.2526,0;.8621,-2.2501,0;2.5955,-3.2577,0;.8607,-3.2552,0;-4.6465,-4.1122,0;3.496,-5.8697,0;2.0871,-5.7471,0;2.8529,-5.104,0;0,2.0104,0;-3.4699,2,0;-2.5937,.4925,0;1.7303,-1.7538,0;1.7273,-3.764,0;-1.735,2.0001,0;2.5995,.495,0;-3.6456,-4.0023,0;-5.0603,-3.1939,0;-5.1908,-.0239,0;-2.1479,-1.256,0;0,-.5,0;-2.1346,-2.7629,0;-1.3001,.2469,0;-4.7492,-1.2684,0;1.3012,1.7514,0;-4.7695,1.7337,0;2.7678,-1.7827,0;3.0893,-2.3397,0;.3695,-2.3357,0;.6927,-1.7797,0;3.0878,-3.1707,0;2.7676,-3.7271,0;.6872,-3.7241,0;.3686,-3.1667,0;-4.5404,-4.6007,0;-5.1214,-4.2688,0;3.1131,-6.1913,0;3.8789,-5.5482,0;3.8176,-6.2526,0;2.4087,-6.13,0;1.7655,-5.3643,0;1.7043,-6.0687,0;3.2357,-4.7824,0;-1.7365,2.5001,0;1.4047,-4.1459,0;
Duplicates	CHEMBL5190286_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190286_p7.sdf