CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07535 (6995)

Formula C₁₄H₁₄N₄O

MW 254.29

InChIKey VRAZIAJSKFRSIP-HEBYQKOSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.1998

PSA 87.56

MR 75.3788

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.44871

PM7_Total_Energy_ev -2948.29246

PM7_Electronic_Energy_ev -20008.38867

PM7_Dipole_Debye 4.50928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.395

PM7_LUMO_Energy_ev -0.163

PM7_COSMO_Area_square_ang 270.78

PM7_COSMO_Volue_cubic_ang 303.69

PM7_Electron_Affinity_ev 0.163

PM7_Ionization_Energy_ev 8.395

PM7_Energy_Gap_ev 8.232

PM7_Global_Hardness_ev 4.116

PM7_Global_Softness_ev 0.24295432458697766

PM7_Chemical_Potential_ev -4.279

PM7_Electronigativity_ev 4.279

PM7_Back_Donation_Energy_ev -1.029

PM7_Electrophilicity_ev 2.2242275267249756

OPENEYE_Name 2-amino-4-[2-(1~{H}-indol-6-yl)ethyl]-1~{H}-pyrimidin-6-one

SMILES c1cc(cc2c1cc[nH]2)CCc3cc(=O)[nH]c(n3)N

Canonical_SMILES O=c1cc(CCc2ccc3c(c2)[nH]cc3)nc([nH]1)N

InChI 1/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)/f/h18H,15H2

InChI_3D 1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)

AuxInfo 1/1/N:2,13,1,14,3,5,4,9,7,6,10,8,11,12,18,16,15,17,19/F:m/rA:33nCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;d9;s9;;s7;s10s13;s10d12;s5s8;s11s12;s12;d11;s1;s2;s3;s4;s5;s9;s13;s13;s14;s14;s16;s17;s18;s18;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-3.4656,1.9932,0;-2.6025,2.4981,0;-4.3376,2.4932,0;-3.4746,3.9981,0;-.8675,1.5032,0;-1.735,2.0007,0;-2.6027,3.4981,0;2.6938,1.3169,0;-4.3463,3.4981,0;-3.4747,4.9981,0;-5.2007,1.9881,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-3.4635,1.4932,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.4863,2.4344,0;-1.9837,1.5669,0;2.8483,1.7924,0;-4.7801,3.7468,0;-3.9077,5.2481,0;-3.0417,5.2481,0;

Duplicates DB07535

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07535.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07535.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07535.sdf

Formula	C₁₄H₁₄N₄O
MW	254.29
InChIKey	VRAZIAJSKFRSIP-HEBYQKOSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.1998
PSA	87.56
MR	75.3788
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.44871
PM7_Total_Energy_ev	-2948.29246
PM7_Electronic_Energy_ev	-20008.38867
PM7_Dipole_Debye	4.50928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.395
PM7_LUMO_Energy_ev	-0.163
PM7_COSMO_Area_square_ang	270.78
PM7_COSMO_Volue_cubic_ang	303.69
PM7_Electron_Affinity_ev	0.163
PM7_Ionization_Energy_ev	8.395
PM7_Energy_Gap_ev	8.232
PM7_Global_Hardness_ev	4.116
PM7_Global_Softness_ev	0.24295432458697766
PM7_Chemical_Potential_ev	-4.279
PM7_Electronigativity_ev	4.279
PM7_Back_Donation_Energy_ev	-1.029
PM7_Electrophilicity_ev	2.2242275267249756
OPENEYE_Name	2-amino-4-[2-(1~{H}-indol-6-yl)ethyl]-1~{H}-pyrimidin-6-one
SMILES	c1cc(cc2c1cc[nH]2)CCc3cc(=O)[nH]c(n3)N
Canonical_SMILES	O=c1cc(CCc2ccc3c(c2)[nH]cc3)nc([nH]1)N
InChI	1/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)/f/h18H,15H2
InChI_3D	1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)
AuxInfo	1/1/N:2,13,1,14,3,5,4,9,7,6,10,8,11,12,18,16,15,17,19/F:m/rA:33nCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHH/rB:d1;;;d3;s1s3;s2d4;s4d6;;d9;s9;;s7;s10s13;s10d12;s5s8;s11s12;s12;d11;s1;s2;s3;s4;s5;s9;s13;s13;s14;s14;s16;s17;s18;s18;/rC:.868,-.4978,0;;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-3.4656,1.9932,0;-2.6025,2.4981,0;-4.3376,2.4932,0;-3.4746,3.9981,0;-.8675,1.5032,0;-1.735,2.0007,0;-2.6027,3.4981,0;2.6938,1.3169,0;-4.3463,3.4981,0;-3.4747,4.9981,0;-5.2007,1.9881,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-3.4635,1.4932,0;-1.1162,1.0695,0;-.6188,1.937,0;-1.4863,2.4344,0;-1.9837,1.5669,0;2.8483,1.7924,0;-4.7801,3.7468,0;-3.9077,5.2481,0;-3.0417,5.2481,0;
Duplicates	DB07535
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07535.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07535.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07535.sdf