CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03506 (3790)

Formula C₆H₆N₄

MW 134.14

InChIKey YRVFQPBPZCRUDX-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.1213

PSA 67.59

MR 38.2931

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.32972

PM7_Total_Energy_ev -1561.88905

PM7_Electronic_Energy_ev -7579.95745

PM7_Dipole_Debye 6.63148

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 155.72

PM7_COSMO_Volue_cubic_ang 151.01

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.472667573964497

OPENEYE_Name 5~{H}-pyrrolo[3,2-d]pyrimidin-4-amine

SMILES c1c[nH]c2c1ncnc2N

Canonical_SMILES Nc1ncnc2c1[nH]cc2

InChI 1/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)/f/h7H2

InChI_3D 1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,10,9,7,8/F:m/rA:16nCCCCCCNNNNHHHHHH/rB:d1;;s1;d4;s5;d3s4;s3d6;s2s5;s6;s1;s2;s3;s9;s10;s10;/rC:;.592,.8148,0;-2.6938,.3126,0;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,2.8263,0;.1545,-.4755,0;1.092,.8148,0;-3.1265,.062,0;.1545,2.1049,0;-2.2588,3.0763,0;-1.3928,3.0763,0;

Duplicates DB03506

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03506.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03506.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03506.sdf

Formula	C₆H₆N₄
MW	134.14
InChIKey	YRVFQPBPZCRUDX-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.1213
PSA	67.59
MR	38.2931
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.32972
PM7_Total_Energy_ev	-1561.88905
PM7_Electronic_Energy_ev	-7579.95745
PM7_Dipole_Debye	6.63148
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	155.72
PM7_COSMO_Volue_cubic_ang	151.01
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.472667573964497
OPENEYE_Name	5~{H}-pyrrolo[3,2-d]pyrimidin-4-amine
SMILES	c1c[nH]c2c1ncnc2N
Canonical_SMILES	Nc1ncnc2c1[nH]cc2
InChI	1/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)/f/h7H2
InChI_3D	1S/C6H6N4/c7-6-5-4(1-2-8-5)9-3-10-6/h1-3,8H,(H2,7,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,10,9,7,8/F:m/rA:16nCCCCCCNNNNHHHHHH/rB:d1;;s1;d4;s5;d3s4;s3d6;s2s5;s6;s1;s2;s3;s9;s10;s10;/rC:;.592,.8148,0;-2.6938,.3126,0;-.9578,.3113,0;-.9578,1.3184,0;-1.8258,1.8263,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,2.8263,0;.1545,-.4755,0;1.092,.8148,0;-3.1265,.062,0;.1545,2.1049,0;-2.2588,3.0763,0;-1.3928,3.0763,0;
Duplicates	DB03506
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03506.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03506.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03506.sdf