CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15281 (12358)

Formula C₂₁H₁₈ClFN₆O₂

MW 440.87

InChIKey RZUOCXOYPYGSKL-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.2296

PSA 97.86

MR 115.005

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.24077

PM7_Total_Energy_ev -5259.94151

PM7_Electronic_Energy_ev -41617.46549

PM7_Dipole_Debye 7.80874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 429.73

PM7_COSMO_Volue_cubic_ang 487.58

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.11584778012685

OPENEYE_Name 1-[(1~{S})-1-(4-chloro-3-fluoro-phenyl)-2-hydroxy-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

SMILES c1cc(c(cc1C(CO)n2ccc(cc2=O)c3ccnc(n3)Nc4ccnn4C)F)Cl

Canonical_SMILES OC[C@@H](n1ccc(cc1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl

InChI 1/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/f/h27H

InChI_3D 1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,14,6,7,16,5,15,20,17,8,10,9,11,21,12,18,13,31,30,22,23,24,27,25,26,29,28/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s5;s2d9;s3;d4;;;;d14;s11s14d15;s15;;;s8s20;s6d13;d7;d11s13;s12s19s23;s16s18s21;s12s13;d18;s20;s9;s10;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s19;s19;s19;s20;s20;s21;s27;s29;/rC:1.7349,-7.5055,0;1.7349,-8.5107,0;;1.7959,3.0926,0;-.0001,-7.5055,0;0,1.0051,0;2.109,4.0423,0;.8674,-7.008,0;-.0001,-8.5107,0;.8674,-9.0184,0;.8674,-.4976,0;2.6052,2.5026,0;1.7348,1.0051,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;.8674,-1.4976,0;-.0001,-3.0003,0;4.3679,2.776,0;-.1326,-5.258,0;.8674,-5.258,0;.8674,1.5126,0;3.1094,4.044,0;1.7348,0,0;3.4178,3.088,0;.8674,-3.508,0;2.6023,1.5026,0;-.8676,-3.4977,0;-1.1326,-5.258,0;-.8676,-9.0081,0;.8674,-10.0184,0;2.1675,-7.2549,0;2.1686,-8.7594,0;-.4327,-.2506,0;1.3199,2.9395,0;-.4328,-7.2549,0;-.4337,1.2538,0;1.8156,4.4472,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;4.5239,3.2511,0;4.212,2.301,0;4.843,2.62,0;-.1326,-5.758,0;-.1326,-4.758,0;1.3674,-5.258,0;3.0346,1.2513,0;-1.3826,-5.691,0;

Duplicates DB15281

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15281.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15281.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15281.sdf

Formula	C₂₁H₁₈ClFN₆O₂
MW	440.87
InChIKey	RZUOCXOYPYGSKL-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.2296
PSA	97.86
MR	115.005
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.24077
PM7_Total_Energy_ev	-5259.94151
PM7_Electronic_Energy_ev	-41617.46549
PM7_Dipole_Debye	7.80874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	429.73
PM7_COSMO_Volue_cubic_ang	487.58
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.11584778012685
OPENEYE_Name	1-[(1~{S})-1-(4-chloro-3-fluoro-phenyl)-2-hydroxy-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILES	c1cc(c(cc1C(CO)n2ccc(cc2=O)c3ccnc(n3)Nc4ccnn4C)F)Cl
Canonical_SMILES	OC[C@@H](n1ccc(cc1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl
InChI	1/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/f/h27H
InChI_3D	1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,14,6,7,16,5,15,20,17,8,10,9,11,21,12,18,13,31,30,22,23,24,27,25,26,29,28/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFClHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;s1d5;s5;s2d9;s3;d4;;;;d14;s11s14d15;s15;;;s8s20;s6d13;d7;d11s13;s12s19s23;s16s18s21;s12s13;d18;s20;s9;s10;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s19;s19;s19;s20;s20;s21;s27;s29;/rC:1.7349,-7.5055,0;1.7349,-8.5107,0;;1.7959,3.0926,0;-.0001,-7.5055,0;0,1.0051,0;2.109,4.0423,0;.8674,-7.008,0;-.0001,-8.5107,0;.8674,-9.0184,0;.8674,-.4976,0;2.6052,2.5026,0;1.7348,1.0051,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7349,-3.0003,0;.8674,-1.4976,0;-.0001,-3.0003,0;4.3679,2.776,0;-.1326,-5.258,0;.8674,-5.258,0;.8674,1.5126,0;3.1094,4.044,0;1.7348,0,0;3.4178,3.088,0;.8674,-3.508,0;2.6023,1.5026,0;-.8676,-3.4977,0;-1.1326,-5.258,0;-.8676,-9.0081,0;.8674,-10.0184,0;2.1675,-7.2549,0;2.1686,-8.7594,0;-.4327,-.2506,0;1.3199,2.9395,0;-.4328,-7.2549,0;-.4337,1.2538,0;1.8156,4.4472,0;2.1675,-1.7445,0;-.4328,-1.7445,0;2.1686,-3.249,0;4.5239,3.2511,0;4.212,2.301,0;4.843,2.62,0;-.1326,-5.758,0;-.1326,-4.758,0;1.3674,-5.258,0;3.0346,1.2513,0;-1.3826,-5.691,0;
Duplicates	DB15281
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15281.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15281.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15281.sdf