CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07481 (6930)

Formula C₁₂H₁₇N₅O₃

MW 279.3

InChIKey RXVQMCMIOHBKNE-ZOCLNDJFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 1.8302

PSA 125.89

MR 74.6335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.97864

PM7_Total_Energy_ev -3521.30081

PM7_Electronic_Energy_ev -24404.33952

PM7_Dipole_Debye 6.65017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.158

PM7_COSMO_Area_square_ang 296.53

PM7_COSMO_Volue_cubic_ang 320.75

PM7_Electron_Affinity_ev 0.158

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -4.393

PM7_Electronigativity_ev 4.393

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 2.2784473435655253

OPENEYE_Name ~{tert}-butyl ~{N}-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate

SMILES c1c(c2c([nH]1)nc([nH]c2=O)N)CNC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)NCc1c[nH]c2c1c(=O)[nH]c(n2)N

InChI 1/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)/f/h14-15,17H,13H2

InChI_3D 1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)

AuxInfo 1/1/N:8,9,10,1,11,3,2,4,5,6,7,12,16,14,17,13,15,18,19,20/E:(1,2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;;;;;;s3;s8s9s10;s4d6;s1s4;s5s6;s6;s7s11;d5;d7;s7s12;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s16;s17;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.5963,2.11,0;3.8616,3.4768,0;3.0913,2.2907,0;2.6756,4.247,0;.309,.951,0;2.8835,3.2689,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-1.8258,1.1969,0;2.2654,1.3668,0;1.9053,3.061,0;1.092,-.8146,0;3.7577,3.9658,0;3.9656,2.9877,0;4.3507,3.5807,0;3.5804,2.3947,0;2.6023,2.1868,0;3.1953,1.8017,0;2.1865,4.1431,0;3.1647,4.351,0;2.5716,4.7361,0;-.1665,1.1056,0;.7846,.7965,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;.2835,2.2737,0;

Duplicates DB07481

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07481.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07481.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07481.sdf

Formula	C₁₂H₁₇N₅O₃
MW	279.3
InChIKey	RXVQMCMIOHBKNE-ZOCLNDJFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	1.8302
PSA	125.89
MR	74.6335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.97864
PM7_Total_Energy_ev	-3521.30081
PM7_Electronic_Energy_ev	-24404.33952
PM7_Dipole_Debye	6.65017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.158
PM7_COSMO_Area_square_ang	296.53
PM7_COSMO_Volue_cubic_ang	320.75
PM7_Electron_Affinity_ev	0.158
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-4.393
PM7_Electronigativity_ev	4.393
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	2.2784473435655253
OPENEYE_Name	~{tert}-butyl ~{N}-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate
SMILES	c1c(c2c([nH]1)nc([nH]c2=O)N)CNC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)NCc1c[nH]c2c1c(=O)[nH]c(n2)N
InChI	1/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)/f/h14-15,17H,13H2
InChI_3D	1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)
AuxInfo	1/1/N:8,9,10,1,11,3,2,4,5,6,7,12,16,14,17,13,15,18,19,20/E:(1,2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s2;;;;;;s3;s8s9s10;s4d6;s1s4;s5s6;s6;s7s11;d5;d7;s7s12;s1;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s14;s15;s16;s16;s17;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.5963,2.11,0;3.8616,3.4768,0;3.0913,2.2907,0;2.6756,4.247,0;.309,.951,0;2.8835,3.2689,0;-1.8258,-1.8147,0;0,-1.6294,0;-2.6938,-.311,0;-4.2081,-2.1939,0;.6181,1.9021,0;-1.8258,1.1969,0;2.2654,1.3668,0;1.9053,3.061,0;1.092,-.8146,0;3.7577,3.9658,0;3.9656,2.9877,0;4.3507,3.5807,0;3.5804,2.3947,0;2.6023,2.1868,0;3.1953,1.8017,0;2.1865,4.1431,0;3.1647,4.351,0;2.5716,4.7361,0;-.1665,1.1056,0;.7846,.7965,0;.1545,-2.1049,0;-3.1275,-.0623,0;-4.2074,-2.6939,0;-4.6415,-1.9445,0;.2835,2.2737,0;
Duplicates	DB07481
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07481.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07481.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07481.sdf