CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14732_p7 (11996)

Formula C₁₂H₁₆N₅O₃

MW 278.29

InChIKey WYROLENTHWJFLR-YSDDOMJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.07

logP -1.8618

PSA 144.63

MR 73.9148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.58013

PM7_Total_Energy_ev -3500.10149

PM7_Electronic_Energy_ev -24123.95576

PM7_Dipole_Debye 3.64134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.837

PM7_LUMO_Energy_ev -3.44

PM7_COSMO_Area_square_ang 279.91

PM7_COSMO_Volue_cubic_ang 307.3

PM7_Electron_Affinity_ev 3.44

PM7_Ionization_Energy_ev 11.837

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -7.6385

PM7_Electronigativity_ev 7.6385

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 6.948515213766822

OPENEYE_Name (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[(1~{S},4~{S},5~{R})-4,5-dihydroxycyclopent-2-en-1-yl]ammonium

SMILES c1c(c2c([nH]1)nc([nH]c2=O)N)C[NH2+]C3C=CC(C3O)O

Canonical_SMILES O[C@H]1C=C[C@@H]([C@H]1O)[NH2+]Cc1c[nH]c2c1c(=O)[nH]c(n2)N

InChI 1/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/p+1/fC12H16N5O3/h14-15,17H,13H2/q+1

InChI_3D 1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/p+1/t6-,7-,9+/m0/s1

AuxInfo 1/1/N:5,6,12,1,3,9,10,2,11,4,7,8,16,17,14,13,15,19,20,18/F:m/rA:36cCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;d5;s2;;s5;s6;s9s10;s3;s4d8;s1s4;s7s8;s8;s9s12;d7;s10;s11;s1;s5;s6;s9;s10;s11;s12;s12;s14;s15;s16;s16;s17;s19;s20;s17;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;.1793,3.7753,0;.0731,4.7711,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.1589,3.5664,0;.987,5.1769,0;1.6601,4.4369,0;.309,.951,0;-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;.4862,6.0424,0;2.8261,5.7418,0;1.092,-.8146,0;-.1921,3.4406,0;-.36,5.021,0;1.6158,3.3633,0;1.3907,5.472,0;2.0653,4.144,0;-.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;1.0936,1.7476,0;-.0138,6.0419,0;3.3156,5.6397,0;.1426,2.0566,0;

Duplicates DB14732_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p7.sdf

Formula	C₁₂H₁₆N₅O₃
MW	278.29
InChIKey	WYROLENTHWJFLR-YSDDOMJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.07
logP	-1.8618
PSA	144.63
MR	73.9148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.58013
PM7_Total_Energy_ev	-3500.10149
PM7_Electronic_Energy_ev	-24123.95576
PM7_Dipole_Debye	3.64134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.837
PM7_LUMO_Energy_ev	-3.44
PM7_COSMO_Area_square_ang	279.91
PM7_COSMO_Volue_cubic_ang	307.3
PM7_Electron_Affinity_ev	3.44
PM7_Ionization_Energy_ev	11.837
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-7.6385
PM7_Electronigativity_ev	7.6385
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	6.948515213766822
OPENEYE_Name	(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[(1~{S},4~{S},5~{R})-4,5-dihydroxycyclopent-2-en-1-yl]ammonium
SMILES	c1c(c2c([nH]1)nc([nH]c2=O)N)C[NH2+]C3C=CC(C3O)O
Canonical_SMILES	O[C@H]1C=C[C@@H]([C@H]1O)[NH2+]Cc1c[nH]c2c1c(=O)[nH]c(n2)N
InChI	1/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/p+1/fC12H16N5O3/h14-15,17H,13H2/q+1
InChI_3D	1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/p+1/t6-,7-,9+/m0/s1
AuxInfo	1/1/N:5,6,12,1,3,9,10,2,11,4,7,8,16,17,14,13,15,19,20,18/F:m/rA:36cCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;d5;s2;;s5;s6;s9s10;s3;s4d8;s1s4;s7s8;s8;s9s12;d7;s10;s11;s1;s5;s6;s9;s10;s11;s12;s12;s14;s15;s16;s16;s17;s19;s20;s17;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;.1793,3.7753,0;.0731,4.7711,0;-1.8258,.1969,0;-2.6938,-1.3168,0;1.1589,3.5664,0;.987,5.1769,0;1.6601,4.4369,0;.309,.951,0;-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;.4862,6.0424,0;2.8261,5.7418,0;1.092,-.8146,0;-.1921,3.4406,0;-.36,5.021,0;1.6158,3.3633,0;1.3907,5.472,0;2.0653,4.144,0;-.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;1.0936,1.7476,0;-.0138,6.0419,0;3.3156,5.6397,0;.1426,2.0566,0;
Duplicates	DB14732_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p7.sdf