CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14732_p0 (11995)

Formula C₁₂H₁₅N₅O₃

MW 277.28

InChIKey WYROLENTHWJFLR-VABNJHTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -2.07

logP -0.4447

PSA 140.05

MR 72.6571

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.55772

PM7_Total_Energy_ev -3492.2525

PM7_Electronic_Energy_ev -23598.70122

PM7_Dipole_Debye 8.88219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 281.65

PM7_COSMO_Volue_cubic_ang 306.39

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.449

PM7_Electronigativity_ev 4.449

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.3546991434689506

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

SMILES c1c(c2c([nH]1)nc([nH]c2=O)N)CNC3C=CC(C3O)O

Canonical_SMILES O[C@H]1C=C[C@@H]([C@H]1O)NCc1c[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)/f/h15,17H,13H2

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)/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:35cCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/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;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;3.3315,2.2671,0;3.6419,3.2192,0;-1.8258,.1969,0;-2.6938,-1.3168,0;2.3299,2.2659,0;2.832,3.8057,0;2.0201,3.2214,0;.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;3.5014,4.5486,0;1.15,4.7397,0;1.092,-.8146,0;3.6254,1.8626,0;4.1174,3.3738,0;2.3824,1.7686,0;2.4983,4.1781,0;1.563,3.0189,0;-.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;3.9904,4.4444,0;.65,4.7413,0;

Duplicates DB14732_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p0.sdf

Formula	C₁₂H₁₅N₅O₃
MW	277.28
InChIKey	WYROLENTHWJFLR-VABNJHTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-2.07
logP	-0.4447
PSA	140.05
MR	72.6571
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.55772
PM7_Total_Energy_ev	-3492.2525
PM7_Electronic_Energy_ev	-23598.70122
PM7_Dipole_Debye	8.88219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	281.65
PM7_COSMO_Volue_cubic_ang	306.39
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.449
PM7_Electronigativity_ev	4.449
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.3546991434689506
OPENEYE_Name	2-amino-5-[[[(1~{S},4~{S},5~{R})-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)nc([nH]c2=O)N)CNC3C=CC(C3O)O
Canonical_SMILES	O[C@H]1C=C[C@@H]([C@H]1O)NCc1c[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)/f/h15,17H,13H2
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)/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:35cCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHH/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;/rC:.592,-.8146,0;-.9578,-.311,0;;-.9578,-1.3181,0;3.3315,2.2671,0;3.6419,3.2192,0;-1.8258,.1969,0;-2.6938,-1.3168,0;2.3299,2.2659,0;2.832,3.8057,0;2.0201,3.2214,0;.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;3.5014,4.5486,0;1.15,4.7397,0;1.092,-.8146,0;3.6254,1.8626,0;4.1174,3.3738,0;2.3824,1.7686,0;2.4983,4.1781,0;1.563,3.0189,0;-.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;3.9904,4.4444,0;.65,4.7413,0;
Duplicates	DB14732_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14732_p0.sdf