CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03060 (3336)

Formula C₁₈H₁₉N₅O₂

MW 337.38

InChIKey WNDJHUNKXPAREB-AWIDAIFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

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 2.06

logP 3.8476

PSA 109.17

MR 99.4618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.3966

PM7_Total_Energy_ev -3987.13836

PM7_Electronic_Energy_ev -31478.39752

PM7_Dipole_Debye 4.61293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 339.41

PM7_COSMO_Volue_cubic_ang 401.98

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 7.437

PM7_Global_Hardness_ev 3.7185

PM7_Global_Softness_ev 0.26892564205997044

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -0.929625

PM7_Electrophilicity_ev 2.895554692752454

OPENEYE_Name 6-[(~{Z})-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine

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

Canonical_SMILES COc1ccc(cc1/C=Cc1cnc2c(c1C)c(N)nc(n2)N)OC

InChI 1/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/f/h19-20H2

InChI_3D 1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-

AuxInfo 1/1/N:16,17,18,14,15,1,2,3,4,8,6,7,9,10,5,12,11,13,22,23,19,21,20,24,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;d5s7;s1d3;s2d6;s5;s5;;s6;s7w14;s8;;;s4d11;s11d13;d12s13;s12;s13;s9s17;s10s18;s1;s2;s3;s4;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s22;s23;s23;/rC:3.462,4.0169,0;3.4652,3.0118,0;1.727,4.0114,0;;-1.739,1.0035,0;1.7302,3.0062,0;-.0013,1.0057,0;-.8736,1.5102,0;2.5929,4.5117,0;2.5993,2.5013,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;.8643,2.5059,0;.8646,1.5059,0;-.8783,3.2602,0;1.722,6.0089,0;3.4702,1.0041,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.3401,-.5034,0;2.5896,5.5116,0;2.6026,1.5013,0;3.8938,4.269,0;3.8998,2.7644,0;1.2935,4.2606,0;.433,-.2501,0;.4312,2.7558,0;1.2977,1.256,0;-1.3783,3.2589,0;-.3783,3.2615,0;-.8796,3.7602,0;1.4734,5.575,0;1.9706,6.4427,0;1.2882,6.2575,0;3.2216,.5702,0;3.7188,1.4379,0;3.904,.7555,0;-2.1739,2.7613,0;-3.0399,2.7613,0;-4.3394,-1.0034,0;-4.7735,-.254,0;

Duplicates DB03060

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03060.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03060.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03060.sdf

Formula	C₁₈H₁₉N₅O₂
MW	337.38
InChIKey	WNDJHUNKXPAREB-AWIDAIFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
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	2.06
logP	3.8476
PSA	109.17
MR	99.4618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.3966
PM7_Total_Energy_ev	-3987.13836
PM7_Electronic_Energy_ev	-31478.39752
PM7_Dipole_Debye	4.61293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	339.41
PM7_COSMO_Volue_cubic_ang	401.98
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	7.437
PM7_Global_Hardness_ev	3.7185
PM7_Global_Softness_ev	0.26892564205997044
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-0.929625
PM7_Electrophilicity_ev	2.895554692752454
OPENEYE_Name	6-[(~{Z})-2-(2,5-dimethoxyphenyl)vinyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
SMILES	c1cc(c(cc1OC)C=Cc2cnc3c(c2C)c(nc(n3)N)N)OC
Canonical_SMILES	COc1ccc(cc1/C=Cc1cnc2c(c1C)c(N)nc(n2)N)OC
InChI	1/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/f/h19-20H2
InChI_3D	1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-
AuxInfo	1/1/N:16,17,18,14,15,1,2,3,4,8,6,7,9,10,5,12,11,13,22,23,19,21,20,24,25/F:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4;d5s7;s1d3;s2d6;s5;s5;;s6;s7w14;s8;;;s4d11;s11d13;d12s13;s12;s13;s9s17;s10s18;s1;s2;s3;s4;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s22;s23;s23;/rC:3.462,4.0169,0;3.4652,3.0118,0;1.727,4.0114,0;;-1.739,1.0035,0;1.7302,3.0062,0;-.0013,1.0057,0;-.8736,1.5102,0;2.5929,4.5117,0;2.5993,2.5013,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-3.4748,-.0022,0;.8643,2.5059,0;.8646,1.5059,0;-.8783,3.2602,0;1.722,6.0089,0;3.4702,1.0041,0;-.871,-.5011,0;-2.6069,-.5,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-4.3401,-.5034,0;2.5896,5.5116,0;2.6026,1.5013,0;3.8938,4.269,0;3.8998,2.7644,0;1.2935,4.2606,0;.433,-.2501,0;.4312,2.7558,0;1.2977,1.256,0;-1.3783,3.2589,0;-.3783,3.2615,0;-.8796,3.7602,0;1.4734,5.575,0;1.9706,6.4427,0;1.2882,6.2575,0;3.2216,.5702,0;3.7188,1.4379,0;3.904,.7555,0;-2.1739,2.7613,0;-3.0399,2.7613,0;-4.3394,-1.0034,0;-4.7735,-.254,0;
Duplicates	DB03060
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03060.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03060.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03060.sdf