CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27983 (7961)

Formula C₅H₇N₅O

MW 153.14

InChIKey MVYUVUOSXNYQLL-SQJHVABFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.82

logP 1.0806

PSA 106.92

MR 40.7355

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.57993

PM7_Total_Energy_ev -1934.79302

PM7_Electronic_Energy_ev -9597.47472

PM7_Dipole_Debye 4.09333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 168.65

PM7_COSMO_Volue_cubic_ang 165.84

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.7499425659472423

OPENEYE_Name ~{N}-(4,6-diaminopyrimidin-5-yl)formamide

SMILES c1nc(c(c(n1)N)NC=O)N

Canonical_SMILES O=CNc1c(N)ncnc1N

InChI 1/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9)/f/h10H,6-7H2

InChI_3D 1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9)

AuxInfo 1/1/N:1,5,2,3,4,8,9,6,7,10,11/E:(4,5)(6,7)(8,9)/F:m/E:m/rA:18nCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;d1s3;s1d4;s3;s4;s2s5;d5;s1;s5;s8;s8;s9;s9;s10;/rC:1.7348,1.0051,0;;0,1.0051,0;.8674,-.4976,0;-2.381,-.3783,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-1.5143,-.8771,0;-3.2464,-.8795,0;2.1685,1.2538,0;-2.3817,.1217,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.5136,-1.3771,0;

Duplicates ChEBI27983

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27983.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27983.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27983.sdf

Formula	C₅H₇N₅O
MW	153.14
InChIKey	MVYUVUOSXNYQLL-SQJHVABFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.82
logP	1.0806
PSA	106.92
MR	40.7355
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.57993
PM7_Total_Energy_ev	-1934.79302
PM7_Electronic_Energy_ev	-9597.47472
PM7_Dipole_Debye	4.09333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	168.65
PM7_COSMO_Volue_cubic_ang	165.84
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.7499425659472423
OPENEYE_Name	~{N}-(4,6-diaminopyrimidin-5-yl)formamide
SMILES	c1nc(c(c(n1)N)NC=O)N
Canonical_SMILES	O=CNc1c(N)ncnc1N
InChI	1/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9)/f/h10H,6-7H2
InChI_3D	1S/C5H7N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H,10,11)(H4,6,7,8,9)
AuxInfo	1/1/N:1,5,2,3,4,8,9,6,7,10,11/E:(4,5)(6,7)(8,9)/F:m/E:m/rA:18nCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;d1s3;s1d4;s3;s4;s2s5;d5;s1;s5;s8;s8;s9;s9;s10;/rC:1.7348,1.0051,0;;0,1.0051,0;.8674,-.4976,0;-2.381,-.3783,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-1.5143,-.8771,0;-3.2464,-.8795,0;2.1685,1.2538,0;-2.3817,.1217,0;-.8689,2.0026,0;-1.2998,1.2513,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.5136,-1.3771,0;
Duplicates	ChEBI27983
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27983.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27983.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27983.sdf