CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189053 (103323)

Formula C₁₁H₁₂N₅O₅P

MW 325.22

InChIKey OJDRNVIJFVCXOM-IEIHNRGXNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP 0.5095

PSA 166.16

MR 77.3342

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.20088

PM7_Total_Energy_ev -4097.77212

PM7_Electronic_Energy_ev -28185.09935

PM7_Dipole_Debye 18.9966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.538

PM7_LUMO_Energy_ev 5.217

PM7_COSMO_Area_square_ang 283.22

PM7_COSMO_Volue_cubic_ang 330.64

PM7_Electron_Affinity_ev -5.217

PM7_Ionization_Energy_ev 0.538

PM7_Energy_Gap_ev 5.755

PM7_Global_Hardness_ev 2.8775

PM7_Global_Softness_ev 0.3475238922675934

PM7_Chemical_Potential_ev 2.3395

PM7_Electronigativity_ev -2.3395

PM7_Back_Donation_Energy_ev -0.719375

PM7_Electrophilicity_ev 0.9510443527367507

OPENEYE_Name [(1~{S},4~{R})-4-(2-amino-6-oxo-1~{H}-purin-9-yl)cyclopent-2-en-1-yl]methyl phosphate

SMILES c1nc2c(n1C3C=CC(C3)COP(=O)([O-])[O-])nc([nH]c2=O)N

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C=C[C@H](C1)COP(=O)(O)O

InChI 1/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)/p-2/fC11H12N5O5P/h15H,12H2/q-2

InChI_3D 1S/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1

AuxInfo 1/1/N:4,5,8,11,1,9,10,2,3,6,7,16,12,13,15,14,19,17,18,20,21,22/E:(18,19,20)/F:m/E:m/rA:34cCCCCCCCCCCCNNNNNO-O-OOOPHHHHHHHHHHHH/rB:;d2;;d4;s2;;;s4s8;s5s8;s9;d1s2;s3d7;s1s3s10;s6s7;s7;;;d6;;s11;s17s18d20s21;s1;s4;s5;s8;s8;s9;s10;s11;s11;s15;s16;s16;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;1.0521,-3.9792,0;1.1562,-2.9833,0;;-.868,-1.5137,0;2.6384,-3.6416,0;1.9664,-4.3882,0;2.1348,-2.7774,0;1.0898,-5.9028,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;-.413,-8.4993,0;-.7776,-7.1329,0;0,1,0;.9534,-8.1347,0;.5889,-6.7683,0;.0879,-7.6338,0;2.9178,-1.0115,0;.6189,-4.229,0;.7848,-2.6484,0;3.0421,-3.3466,0;2.9735,-4.0127,0;2.3708,-4.6823,0;2.5911,-2.5731,0;1.5225,-6.1533,0;.657,-5.6523,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates ChEBI189053

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189053.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189053.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189053.sdf

Formula	C₁₁H₁₂N₅O₅P
MW	325.22
InChIKey	OJDRNVIJFVCXOM-IEIHNRGXNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	0.5095
PSA	166.16
MR	77.3342
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.20088
PM7_Total_Energy_ev	-4097.77212
PM7_Electronic_Energy_ev	-28185.09935
PM7_Dipole_Debye	18.9966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.538
PM7_LUMO_Energy_ev	5.217
PM7_COSMO_Area_square_ang	283.22
PM7_COSMO_Volue_cubic_ang	330.64
PM7_Electron_Affinity_ev	-5.217
PM7_Ionization_Energy_ev	0.538
PM7_Energy_Gap_ev	5.755
PM7_Global_Hardness_ev	2.8775
PM7_Global_Softness_ev	0.3475238922675934
PM7_Chemical_Potential_ev	2.3395
PM7_Electronigativity_ev	-2.3395
PM7_Back_Donation_Energy_ev	-0.719375
PM7_Electrophilicity_ev	0.9510443527367507
OPENEYE_Name	[(1~{S},4~{R})-4-(2-amino-6-oxo-1~{H}-purin-9-yl)cyclopent-2-en-1-yl]methyl phosphate
SMILES	c1nc2c(n1C3C=CC(C3)COP(=O)([O-])[O-])nc([nH]c2=O)N
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)n(cn2)[C@H]1C=C[C@H](C1)COP(=O)(O)O
InChI	1/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)/p-2/fC11H12N5O5P/h15H,12H2/q-2
InChI_3D	1S/C11H14N5O5P/c12-11-14-9-8(10(17)15-11)13-5-16(9)7-2-1-6(3-7)4-21-22(18,19)20/h1-2,5-7H,3-4H2,(H2,18,19,20)(H3,12,14,15,17)/t6-,7+/m1/s1
AuxInfo	1/1/N:4,5,8,11,1,9,10,2,3,6,7,16,12,13,15,14,19,17,18,20,21,22/E:(18,19,20)/F:m/E:m/rA:34cCCCCCCCCCCCNNNNNO-O-OOOPHHHHHHHHHHHH/rB:;d2;;d4;s2;;;s4s8;s5s8;s9;d1s2;s3d7;s1s3s10;s6s7;s7;;;d6;;s11;s17s18d20s21;s1;s4;s5;s8;s8;s9;s10;s11;s11;s15;s16;s16;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;1.0521,-3.9792,0;1.1562,-2.9833,0;;-.868,-1.5137,0;2.6384,-3.6416,0;1.9664,-4.3882,0;2.1348,-2.7774,0;1.0898,-5.9028,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;-.413,-8.4993,0;-.7776,-7.1329,0;0,1,0;.9534,-8.1347,0;.5889,-6.7683,0;.0879,-7.6338,0;2.9178,-1.0115,0;.6189,-4.229,0;.7848,-2.6484,0;3.0421,-3.3466,0;2.9735,-4.0127,0;2.3708,-4.6823,0;2.5911,-2.5731,0;1.5225,-6.1533,0;.657,-5.6523,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	ChEBI189053
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189053.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189053.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189053.sdf