CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03695 (3981)

Formula C₁₇H₁₉N₅O₂

MW 325.37

InChIKey VJXSSYDSOJBUAV-SHHGZXMVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.268

PSA 109.17

MR 93.5448

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.82534

PM7_Total_Energy_ev -3864.86819

PM7_Electronic_Energy_ev -29727.15083

PM7_Dipole_Debye 5.21864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 333.52

PM7_COSMO_Volue_cubic_ang 380.1

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 7.518

PM7_Global_Hardness_ev 3.759

PM7_Global_Softness_ev 0.26602819898909286

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -0.93975

PM7_Electrophilicity_ev 2.902133679169992

OPENEYE_Name 6-[(2,5-dimethoxyphenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine

SMILES c1cc(c(cc1OC)Cc2cnc3c(c2C)c(nc(n3)N)N)OC

Canonical_SMILES COc1ccc(cc1Cc1cnc2c(c1C)c(N)nc(n2)N)OC

InChI 1/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)/f/h18-19H2

InChI_3D 1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)

AuxInfo 1/1/N:14,15,16,1,2,17,3,4,8,6,7,9,10,5,12,11,13,21,22,18,20,19,23,24/F:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;d5s7;s1d3;s2d6;s5;s5;;s8;;;s6s7;s4d11;s11d13;d12s13;s12;s13;s9s15;s10s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s21;s22;s22;/rC:3.4622,3.0169,0;3.4655,2.0118,0;1.7272,3.0114,0;;-1.739,1.0035,0;1.7305,2.0062,0;-.0013,1.0057,0;-.8736,1.5102,0;2.5931,3.5117,0;2.5996,1.5013,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;-.8763,2.5102,0;1.7223,5.0089,0;3.4705,.0041,0;.8646,1.5059,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,3.2613,0;-4.3401,-.5034,0;2.5899,4.5116,0;2.6028,.5013,0;3.8941,3.269,0;3.9,1.7644,0;1.2938,3.2606,0;.433,-.2501,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;1.9709,5.4427,0;1.4737,4.575,0;1.2885,5.2575,0;3.7191,.4379,0;3.2219,-.4298,0;3.9043,-.2445,0;1.1147,1.073,0;.6145,1.9389,0;-2.1739,3.5113,0;-3.0399,3.5113,0;-4.3394,-1.0034,0;-4.7735,-.254,0;

Duplicates DB03695

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03695.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03695.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03695.sdf

Formula	C₁₇H₁₉N₅O₂
MW	325.37
InChIKey	VJXSSYDSOJBUAV-SHHGZXMVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.268
PSA	109.17
MR	93.5448
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.82534
PM7_Total_Energy_ev	-3864.86819
PM7_Electronic_Energy_ev	-29727.15083
PM7_Dipole_Debye	5.21864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	333.52
PM7_COSMO_Volue_cubic_ang	380.1
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	7.518
PM7_Global_Hardness_ev	3.759
PM7_Global_Softness_ev	0.26602819898909286
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-0.93975
PM7_Electrophilicity_ev	2.902133679169992
OPENEYE_Name	6-[(2,5-dimethoxyphenyl)methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
SMILES	c1cc(c(cc1OC)Cc2cnc3c(c2C)c(nc(n3)N)N)OC
Canonical_SMILES	COc1ccc(cc1Cc1cnc2c(c1C)c(N)nc(n2)N)OC
InChI	1/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)/f/h18-19H2
InChI_3D	1S/C17H19N5O2/c1-9-11(6-10-7-12(23-2)4-5-13(10)24-3)8-20-16-14(9)15(18)21-17(19)22-16/h4-5,7-8H,6H2,1-3H3,(H4,18,19,20,21,22)
AuxInfo	1/1/N:14,15,16,1,2,17,3,4,8,6,7,9,10,5,12,11,13,21,22,18,20,19,23,24/F:m/rA:43nCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;d5s7;s1d3;s2d6;s5;s5;;s8;;;s6s7;s4d11;s11d13;d12s13;s12;s13;s9s15;s10s16;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s21;s22;s22;/rC:3.4622,3.0169,0;3.4655,2.0118,0;1.7272,3.0114,0;;-1.739,1.0035,0;1.7305,2.0062,0;-.0013,1.0057,0;-.8736,1.5102,0;2.5931,3.5117,0;2.5996,1.5013,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;-.8763,2.5102,0;1.7223,5.0089,0;3.4705,.0041,0;.8646,1.5059,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,3.2613,0;-4.3401,-.5034,0;2.5899,4.5116,0;2.6028,.5013,0;3.8941,3.269,0;3.9,1.7644,0;1.2938,3.2606,0;.433,-.2501,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;1.9709,5.4427,0;1.4737,4.575,0;1.2885,5.2575,0;3.7191,.4379,0;3.2219,-.4298,0;3.9043,-.2445,0;1.1147,1.073,0;.6145,1.9389,0;-2.1739,3.5113,0;-3.0399,3.5113,0;-4.3394,-1.0034,0;-4.7735,-.254,0;
Duplicates	DB03695
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03695.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03695.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03695.sdf