CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12784 (10567)

Formula C₂₁H₂₀FN₇

MW 389.44

InChIKey UQTPDWDAYHAZNT-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.4739

PSA 80.55

MR 110.411

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.63286

PM7_Total_Energy_ev -4616.00783

PM7_Electronic_Energy_ev -37135.87192

PM7_Dipole_Debye 4.51824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 405.04

PM7_COSMO_Volue_cubic_ang 462.24

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 7.866

PM7_Global_Hardness_ev 3.933

PM7_Global_Softness_ev 0.25425883549453343

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -0.98325

PM7_Electrophilicity_ev 2.7123265954741926

OPENEYE_Name ~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine

SMILES c1cc(ccc1C(C)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C)F

Canonical_SMILES Fc1ccc(cc1)[C@@H](Nc1nc(Nc2cnccn2)cc(c1)c1cnn(c1)C)C

InChI 1/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/f/h26,28H

InChI_3D 1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,7,8,6,5,9,10,11,21,14,12,13,15,17,16,18,29,22,23,24,28,25,27,26/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d7;;;;d5s6;s9d11s12;s1d2;s3d4;s5;d6;s10;;;s14s19;s7d10;s8d18;d9;d16s17;s11s20s24;s16s18;s17s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s27;s28;/rC:4.6386,4.2341,0;4.6335,2.4991,0;5.6438,4.2311,0;5.6387,2.4961,0;-.8675,.4975,0;.8675,.4975,0;-4.3373,.4977,0;-3.4669,-.0048,0;.8082,-1.5888,0;-3.47,2.0001,0;-.8095,-1.5897,0;;0,-1,0;4.1386,3.3681,0;6.149,3.3621,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;1.3886,3.3762,0;-1.0889,-3.3516,0;2.3886,3.3732,0;-4.3346,1.4976,0;-2.5937,.4927,0;.5036,-2.5417,0;0,2.0104,0;-.501,-2.5426,0;-1.735,2.0001,0;2.3856,2.3732,0;7.1489,3.3592,0;4.3893,4.6675,0;4.3816,2.0672,0;5.8938,4.6641,0;5.8861,2.0616,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7707,.2482,0;-3.4683,-.5048,0;1.2835,-1.4335,0;-3.4707,2.5001,0;-1.285,-1.4353,0;1.3871,2.8762,0;1.39,3.8762,0;.8886,3.3776,0;-.6844,-3.6455,0;-1.3828,-3.7561,0;-1.4933,-3.0577,0;2.39,3.8732,0;-1.7365,2.5001,0;2.8179,2.1219,0;

Duplicates DB12784

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12784.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12784.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12784.sdf

Formula	C₂₁H₂₀FN₇
MW	389.44
InChIKey	UQTPDWDAYHAZNT-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.4739
PSA	80.55
MR	110.411
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.63286
PM7_Total_Energy_ev	-4616.00783
PM7_Electronic_Energy_ev	-37135.87192
PM7_Dipole_Debye	4.51824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	405.04
PM7_COSMO_Volue_cubic_ang	462.24
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	7.866
PM7_Global_Hardness_ev	3.933
PM7_Global_Softness_ev	0.25425883549453343
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-0.98325
PM7_Electrophilicity_ev	2.7123265954741926
OPENEYE_Name	~{N}6-[(1~{S})-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-~{N}2-pyrazin-2-yl-pyridine-2,6-diamine
SMILES	c1cc(ccc1C(C)Nc2cc(cc(n2)Nc3cnccn3)c4cnn(c4)C)F
Canonical_SMILES	Fc1ccc(cc1)[C@@H](Nc1nc(Nc2cnccn2)cc(c1)c1cnn(c1)C)C
InChI	1/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/f/h26,28H
InChI_3D	1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,7,8,6,5,9,10,11,21,14,12,13,15,17,16,18,29,22,23,24,28,25,27,26/E:(3,4)(5,6)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d7;;;;d5s6;s9d11s12;s1d2;s3d4;s5;d6;s10;;;s14s19;s7d10;s8d18;d9;d16s17;s11s20s24;s16s18;s17s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s27;s28;/rC:4.6386,4.2341,0;4.6335,2.4991,0;5.6438,4.2311,0;5.6387,2.4961,0;-.8675,.4975,0;.8675,.4975,0;-4.3373,.4977,0;-3.4669,-.0048,0;.8082,-1.5888,0;-3.47,2.0001,0;-.8095,-1.5897,0;;0,-1,0;4.1386,3.3681,0;6.149,3.3621,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5995,1.4976,0;1.3886,3.3762,0;-1.0889,-3.3516,0;2.3886,3.3732,0;-4.3346,1.4976,0;-2.5937,.4927,0;.5036,-2.5417,0;0,2.0104,0;-.501,-2.5426,0;-1.735,2.0001,0;2.3856,2.3732,0;7.1489,3.3592,0;4.3893,4.6675,0;4.3816,2.0672,0;5.8938,4.6641,0;5.8861,2.0616,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7707,.2482,0;-3.4683,-.5048,0;1.2835,-1.4335,0;-3.4707,2.5001,0;-1.285,-1.4353,0;1.3871,2.8762,0;1.39,3.8762,0;.8886,3.3776,0;-.6844,-3.6455,0;-1.3828,-3.7561,0;-1.4933,-3.0577,0;2.39,3.8732,0;-1.7365,2.5001,0;2.8179,2.1219,0;
Duplicates	DB12784
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12784.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12784.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12784.sdf