CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16879_t1 (13178)

Formula C₂₁H₁₆FN₇

MW 385.4

InChIKey KWRYMZHCQIOOEB-XRXRYMQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 4.3483

PSA 92.27

MR 108.773

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.41821

PM7_Total_Energy_ev -4561.97213

PM7_Electronic_Energy_ev -37021.25419

PM7_Dipole_Debye 8.01775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 374.97

PM7_COSMO_Volue_cubic_ang 431.83

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 7.644

PM7_Global_Hardness_ev 3.822

PM7_Global_Softness_ev 0.2616431187859759

PM7_Chemical_Potential_ev -5.231

PM7_Electronigativity_ev 5.231

PM7_Back_Donation_Energy_ev -0.9555

PM7_Electrophilicity_ev 3.5797175562532706

OPENEYE_Name ~{N}-[(1~{S})-1-[7-fluoro-2-(2-pyridyl)-3-quinolyl]ethyl]-7~{H}-purin-6-amine

SMILES c1ccnc(c1)c2c(cc3ccc(cc3n2)F)C(C)Nc4c5c(ncn4)nc[nH]5

Canonical_SMILES Fc1ccc2c(c1)nc(c(c2)[C@@H](Nc1ncnc2c1[nH]cn2)C)c1ccccn1

InChI 1/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/f/h24,28H

InChI_3D 1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1

AuxInfo 1/1/N:20,1,2,5,3,4,8,6,7,10,9,21,11,15,12,16,13,17,14,18,19,29,22,25,27,23,24,28,26/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;;;s3d6;s6;s7s11;;s4d7;d5;d12s16;d14;s14;;s12s20;d8s16;d9s18;s9d19;s10s14;d13s17;d10s18;s19s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s25;s28;/rC:5.2246,2.9974,0;6.0909,2.4978,0;.8707,-.4993,0;;4.3559,2.502,0;2.6039,-.5053,0;.8707,1.5185,0;6.0885,1.4926,0;6.2089,-3.7811,0;3.1055,-4.9717,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;4.2027,-3.7668,0;0,1.0089,0;4.3535,1.4968,0;3.4848,1.0014,0;4.7013,-4.6418,0;4.7053,-2.8958,0;5.2069,-1.017,0;4.3437,-.5122,0;5.2198,.987,0;5.7013,-4.6435,0;5.7109,-2.9073,0;3.2165,-3.9709,0;2.6125,1.5125,0;4.0233,-5.3865,0;3.8389,-1.3754,0;-.8675,1.5063,0;5.2258,3.4974,0;6.5241,2.7474,0;.8712,-.9993,0;-.4326,-.2506,0;3.9238,2.7536,0;2.6011,-1.0053,0;.8707,2.0185,0;6.5216,1.2429,0;6.7089,-3.7847,0;2.6711,-5.2193,0;5.4593,-.5854,0;4.9545,-1.4486,0;5.6385,-1.2694,0;4.5961,-.0806,0;2.8468,-3.6342,0;3.3389,-1.3726,0;

Duplicates DB16879_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16879_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16879_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16879_t1.sdf

Formula	C₂₁H₁₆FN₇
MW	385.4
InChIKey	KWRYMZHCQIOOEB-XRXRYMQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	4.3483
PSA	92.27
MR	108.773
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.41821
PM7_Total_Energy_ev	-4561.97213
PM7_Electronic_Energy_ev	-37021.25419
PM7_Dipole_Debye	8.01775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	374.97
PM7_COSMO_Volue_cubic_ang	431.83
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	7.644
PM7_Global_Hardness_ev	3.822
PM7_Global_Softness_ev	0.2616431187859759
PM7_Chemical_Potential_ev	-5.231
PM7_Electronigativity_ev	5.231
PM7_Back_Donation_Energy_ev	-0.9555
PM7_Electrophilicity_ev	3.5797175562532706
OPENEYE_Name	~{N}-[(1~{S})-1-[7-fluoro-2-(2-pyridyl)-3-quinolyl]ethyl]-7~{H}-purin-6-amine
SMILES	c1ccnc(c1)c2c(cc3ccc(cc3n2)F)C(C)Nc4c5c(ncn4)nc[nH]5
Canonical_SMILES	Fc1ccc2c(c1)nc(c(c2)[C@@H](Nc1ncnc2c1[nH]cn2)C)c1ccccn1
InChI	1/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/f/h24,28H
InChI_3D	1S/C21H16FN7/c1-12(28-21-19-20(25-10-24-19)26-11-27-21)15-8-13-5-6-14(22)9-17(13)29-18(15)16-4-2-3-7-23-16/h2-12H,1H3,(H2,24,25,26,27,28)/t12-/m0/s1
AuxInfo	1/1/N:20,1,2,5,3,4,8,6,7,10,9,21,11,15,12,16,13,17,14,18,19,29,22,25,27,23,24,28,26/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCCNNNNNNNFHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;;;s3d6;s6;s7s11;;s4d7;d5;d12s16;d14;s14;;s12s20;d8s16;d9s18;s9d19;s10s14;d13s17;d10s18;s19s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s25;s28;/rC:5.2246,2.9974,0;6.0909,2.4978,0;.8707,-.4993,0;;4.3559,2.502,0;2.6039,-.5053,0;.8707,1.5185,0;6.0885,1.4926,0;6.2089,-3.7811,0;3.1055,-4.9717,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;4.2027,-3.7668,0;0,1.0089,0;4.3535,1.4968,0;3.4848,1.0014,0;4.7013,-4.6418,0;4.7053,-2.8958,0;5.2069,-1.017,0;4.3437,-.5122,0;5.2198,.987,0;5.7013,-4.6435,0;5.7109,-2.9073,0;3.2165,-3.9709,0;2.6125,1.5125,0;4.0233,-5.3865,0;3.8389,-1.3754,0;-.8675,1.5063,0;5.2258,3.4974,0;6.5241,2.7474,0;.8712,-.9993,0;-.4326,-.2506,0;3.9238,2.7536,0;2.6011,-1.0053,0;.8707,2.0185,0;6.5216,1.2429,0;6.7089,-3.7847,0;2.6711,-5.2193,0;5.4593,-.5854,0;4.9545,-1.4486,0;5.6385,-1.2694,0;4.5961,-.0806,0;2.8468,-3.6342,0;3.3389,-1.3726,0;
Duplicates	DB16879_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16879_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16879_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16879_t1.sdf