CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102987_t1 (3093)

Formula C₁₆H₁₅N₅O₃

MW 325.33

InChIKey OWPAQVFZKXIYBP-NQOFCJGJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.7899

PSA 122.99

MR 90.5928

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.15038

PM7_Total_Energy_ev -3984.65634

PM7_Electronic_Energy_ev -28038.86196

PM7_Dipole_Debye 3.28831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 339.99

PM7_COSMO_Volue_cubic_ang 364.71

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.213775408580184

OPENEYE_Name ethyl ~{N}-(5-amino-2-oxo-3-phenyl-1~{H}-pyrido[3,4-b]pyrazin-7-yl)carbamate

SMILES c1ccc(cc1)c2c(=O)[nH]c3cc(nc(c3n2)N)NC(=O)OCC

Canonical_SMILES CCOC(=O)Nc1nc(N)c2c(c1)[nH]c(=O)c(n2)c1ccccc1

InChI 1/C16H15N5O3/c1-2-24-16(23)20-11-8-10-13(14(17)19-11)21-12(15(22)18-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,18,22)(H3,17,19,20,23)/f/h18,20H,17H2

InChI_3D 1S/C16H15N5O3/c1-2-24-16(23)20-11-8-10-13(14(17)19-11)21-12(15(22)18-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,18,22)(H3,17,19,20,23)

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,11,10,9,12,13,14,20,18,19,21,17,23,22,24/E:(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;s7;s6;d9;s10;;;s15;s9d10;s8s13;d11s12;s12;s11s14;d14;d13;s14s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s18;s20;s20;s21;/rC:-2.6049,-2.5146,0;-2.6093,-1.5146,0;-1.7396,-3.0159,0;-1.7395,-1.0107,0;-.8698,-2.5121,0;2.6012,.5067,0;-.8653,-1.5069,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;2.6038,-1.5046,0;;4.3391,1.5024,0;5.2045,4.0027,0;5.2047,3.0027,0;.8679,-1.5035,0;.8679,.5078,0;3.4748,-1.0035,0;2.6037,-2.5046,0;4.3394,.5024,0;3.473,2.0022,0;-.8675,.4975,0;5.205,2.0027,0;-3.0376,-2.7652,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.7416,-.5107,0;-.4372,-2.7627,0;2.5999,1.0067,0;5.7045,4.0028,0;4.7045,4.0025,0;5.2043,4.5027,0;4.7047,3.0025,0;5.7047,3.0028,0;.8679,1.0078,0;3.0367,-2.7547,0;2.1706,-2.7545,0;4.7725,.2526,0;

Duplicates CHEMBL102987_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102987_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102987_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102987_t1.sdf

Formula	C₁₆H₁₅N₅O₃
MW	325.33
InChIKey	OWPAQVFZKXIYBP-NQOFCJGJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.7899
PSA	122.99
MR	90.5928
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.15038
PM7_Total_Energy_ev	-3984.65634
PM7_Electronic_Energy_ev	-28038.86196
PM7_Dipole_Debye	3.28831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	339.99
PM7_COSMO_Volue_cubic_ang	364.71
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.213775408580184
OPENEYE_Name	ethyl ~{N}-(5-amino-2-oxo-3-phenyl-1~{H}-pyrido[3,4-b]pyrazin-7-yl)carbamate
SMILES	c1ccc(cc1)c2c(=O)[nH]c3cc(nc(c3n2)N)NC(=O)OCC
Canonical_SMILES	CCOC(=O)Nc1nc(N)c2c(c1)[nH]c(=O)c(n2)c1ccccc1
InChI	1/C16H15N5O3/c1-2-24-16(23)20-11-8-10-13(14(17)19-11)21-12(15(22)18-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,18,22)(H3,17,19,20,23)/f/h18,20H,17H2
InChI_3D	1S/C16H15N5O3/c1-2-24-16(23)20-11-8-10-13(14(17)19-11)21-12(15(22)18-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,18,22)(H3,17,19,20,23)
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,11,10,9,12,13,14,20,18,19,21,17,23,22,24/E:(4,5)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s8;s7;s6;d9;s10;;;s15;s9d10;s8s13;d11s12;s12;s11s14;d14;d13;s14s16;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s18;s20;s20;s21;/rC:-2.6049,-2.5146,0;-2.6093,-1.5146,0;-1.7396,-3.0159,0;-1.7395,-1.0107,0;-.8698,-2.5121,0;2.6012,.5067,0;-.8653,-1.5069,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;3.4735,.0022,0;2.6038,-1.5046,0;;4.3391,1.5024,0;5.2045,4.0027,0;5.2047,3.0027,0;.8679,-1.5035,0;.8679,.5078,0;3.4748,-1.0035,0;2.6037,-2.5046,0;4.3394,.5024,0;3.473,2.0022,0;-.8675,.4975,0;5.205,2.0027,0;-3.0376,-2.7652,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.7416,-.5107,0;-.4372,-2.7627,0;2.5999,1.0067,0;5.7045,4.0028,0;4.7045,4.0025,0;5.2043,4.5027,0;4.7047,3.0025,0;5.7047,3.0028,0;.8679,1.0078,0;3.0367,-2.7547,0;2.1706,-2.7545,0;4.7725,.2526,0;
Duplicates	CHEMBL102987_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102987_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102987_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102987_t1.sdf