CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08865_p0 (8497)

Formula C₂₁H₂₂Cl₂FN₅O

MW 450.34

InChIKey KTEIFNKAUNYNJU-ZFJUVRDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 5.9477

PSA 77.99

MR 120.719

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.68105

PM7_Total_Energy_ev -5100.84044

PM7_Electronic_Energy_ev -42751.47548

PM7_Dipole_Debye 3.68656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.434

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 418.13

PM7_COSMO_Volue_cubic_ang 503.08

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.434

PM7_Energy_Gap_ev 7.379

PM7_Global_Hardness_ev 3.6895

PM7_Global_Softness_ev 0.2710394362379726

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -0.922375

PM7_Electrophilicity_ev 3.0505868342593847

OPENEYE_Name 3-[(1~{R})-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-5-[1-(4-piperidyl)pyrazol-4-yl]pyridin-2-amine

SMILES c1cc(c(c(c1F)Cl)C(C)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4)Cl

Canonical_SMILES Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CCNCC1

InChI 1/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/f/h25H2

InChI_3D 1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1

AuxInfo 1/1/N:20,2,1,15,16,17,18,3,4,5,6,21,7,8,19,12,11,10,9,13,14,29,30,28,26,25,22,23,24,27/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNOFClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5d6s7;;s3;s1;s2d9;s9d11;d10;;;s15;s16;s15s16;;s9s20;d4s14;d5;s6s19s23;s17s18;s14;s10s21;s11;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s25;s26;s26;/rC:1.717,-4.7589,0;.8546,-4.2525,0;;-.8675,1.5027,0;-1.8372,-.9982,0;-2.6488,.4011,0;-.8675,.4975,0;-1.7328,-.0038,0;1.7288,-2.7538,0;.8675,.4975,0;2.5897,-4.2601,0;.8561,-3.2525,0;2.6,-3.255,0;.8675,1.5027,0;-5.9571,.2777,0;-4.9864,-1.1603,0;-6.7903,-.2847,0;-5.8195,-1.7227,0;-5.0594,-.1629,0;2.7313,-1.0052,0;1.7313,-1.0038,0;0,2.0104,0;-2.8144,-1.2123,0;-3.3188,-.3435,0;-6.7257,-1.2878,0;1.735,2.0001,0;1.7328,-.0038,0;3.452,-4.7665,0;-.0085,-2.75,0;3.4683,-2.7588,0;1.714,-5.2589,0;.4205,-4.5006,0;0,-.5,0;-1.3012,1.7514,0;-1.4645,-1.3316,0;-2.7536,.89,0;-5.6626,.6818,0;-6.3043,.6376,0;-4.7824,-1.6168,0;-4.5015,-1.0382,0;-6.9929,.1724,0;-7.2758,-.404,0;-6.1116,-2.1285,0;-5.4713,-2.0816,0;-4.9213,.3176,0;2.7306,-1.5052,0;2.7321,-.5052,0;3.2313,-1.0059,0;1.2313,-1.003,0;-7.1401,-1.5675,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates DB08865_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08865_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08865_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08865_p0.sdf

Formula	C₂₁H₂₂Cl₂FN₅O
MW	450.34
InChIKey	KTEIFNKAUNYNJU-ZFJUVRDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	5.9477
PSA	77.99
MR	120.719
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.68105
PM7_Total_Energy_ev	-5100.84044
PM7_Electronic_Energy_ev	-42751.47548
PM7_Dipole_Debye	3.68656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.434
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	418.13
PM7_COSMO_Volue_cubic_ang	503.08
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.434
PM7_Energy_Gap_ev	7.379
PM7_Global_Hardness_ev	3.6895
PM7_Global_Softness_ev	0.2710394362379726
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-0.922375
PM7_Electrophilicity_ev	3.0505868342593847
OPENEYE_Name	3-[(1~{R})-1-(2,6-dichloro-3-fluoro-phenyl)ethoxy]-5-[1-(4-piperidyl)pyrazol-4-yl]pyridin-2-amine
SMILES	c1cc(c(c(c1F)Cl)C(C)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4)Cl
Canonical_SMILES	Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1cnn(c1)C1CCNCC1
InChI	1/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/f/h25H2
InChI_3D	1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
AuxInfo	1/1/N:20,2,1,15,16,17,18,3,4,5,6,21,7,8,19,12,11,10,9,13,14,29,30,28,26,25,22,23,24,27/E:(4,5)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNOFClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5d6s7;;s3;s1;s2d9;s9d11;d10;;;s15;s16;s15s16;;s9s20;d4s14;d5;s6s19s23;s17s18;s14;s10s21;s11;s12;s13;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s25;s26;s26;/rC:1.717,-4.7589,0;.8546,-4.2525,0;;-.8675,1.5027,0;-1.8372,-.9982,0;-2.6488,.4011,0;-.8675,.4975,0;-1.7328,-.0038,0;1.7288,-2.7538,0;.8675,.4975,0;2.5897,-4.2601,0;.8561,-3.2525,0;2.6,-3.255,0;.8675,1.5027,0;-5.9571,.2777,0;-4.9864,-1.1603,0;-6.7903,-.2847,0;-5.8195,-1.7227,0;-5.0594,-.1629,0;2.7313,-1.0052,0;1.7313,-1.0038,0;0,2.0104,0;-2.8144,-1.2123,0;-3.3188,-.3435,0;-6.7257,-1.2878,0;1.735,2.0001,0;1.7328,-.0038,0;3.452,-4.7665,0;-.0085,-2.75,0;3.4683,-2.7588,0;1.714,-5.2589,0;.4205,-4.5006,0;0,-.5,0;-1.3012,1.7514,0;-1.4645,-1.3316,0;-2.7536,.89,0;-5.6626,.6818,0;-6.3043,.6376,0;-4.7824,-1.6168,0;-4.5015,-1.0382,0;-6.9929,.1724,0;-7.2758,-.404,0;-6.1116,-2.1285,0;-5.4713,-2.0816,0;-4.9213,.3176,0;2.7306,-1.5052,0;2.7321,-.5052,0;3.2313,-1.0059,0;1.2313,-1.003,0;-7.1401,-1.5675,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	DB08865_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08865_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08865_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08865_p0.sdf