CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42248 (13106)

Formula C₁₀H₁₅N₂O₆P

MW 290.21

InChIKey KKXMDNJBVSYDQL-LDNKKULLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP -0.218

PSA 131.43

MR 66.5778

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.00589

PM7_Total_Energy_ev -3753.59238

PM7_Electronic_Energy_ev -23763.43772

PM7_Dipole_Debye 3.70273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.846

PM7_LUMO_Energy_ev -0.714

PM7_COSMO_Area_square_ang 283.48

PM7_COSMO_Volue_cubic_ang 312.48

PM7_Electron_Affinity_ev 0.714

PM7_Ionization_Energy_ev 9.846

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 3.052825229960578

OPENEYE_Name [(1~{R},2~{R})-2-(2,4-dioxopyrimidin-1-yl)cyclopentoxy]methylphosphonic acid

SMILES c1cn(c(=O)[nH]c1=O)C2CCCC2OCP(=O)(O)O

Canonical_SMILES O=c1ccn(c(=O)[nH]1)[C@@H]1CCC[C@H]1OCP(=O)(O)O

InChI 1/C10H15N2O6P/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(7)18-6-19(15,16)17/h4-5,7-8H,1-3,6H2,(H,11,13,14)(H2,15,16,17)/f/h11,15-16H

InChI_3D 1S/C10H15N2O6P/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(7)18-6-19(15,16)17/h4-5,7-8H,1-3,6H2,(H,11,13,14)(H2,15,16,17)/t7-,8-/m1/s1

AuxInfo 1/1/N:5,6,7,1,2,10,8,9,3,4,11,12,13,14,15,16,17,18,19/E:(15,16,17)/F:5,6,7,1,2,10,8,9,3,4,11,12,13,14,16,17,15,18,19/E:(15,16)/rA:34cCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7s8;;s3s4;s2s4s8;d3;d4;;;;s9s10;s10d15s16s17;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2041,4.7426,0;1.0738,4.2456,0;-.5386,4.0709,0;.8674,3.2626,0;-.1275,3.1593,0;-2.7405,2.3022,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.0024,2.9407,0;-3.3791,1.0404,0;-4.6409,1.6789,0;-1.7903,2.6139,0;-3.6907,1.9906,0;-.4327,-.2506,0;-.4337,1.2538,0;.4965,5.1482,0;-.1685,5.0761,0;1.5498,4.0926,0;1.2754,4.7032,0;-.8338,4.4745,0;-.9707,3.8192,0;1.3647,3.211,0;-.0232,2.6703,0;-2.8964,2.7773,0;-2.5847,1.8271,0;2.1675,-.2506,0;-3.7126,.6679,0;-5.0134,2.0124,0;

Duplicates ChEBI42248

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42248.sdf

Formula	C₁₀H₁₅N₂O₆P
MW	290.21
InChIKey	KKXMDNJBVSYDQL-LDNKKULLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	-0.218
PSA	131.43
MR	66.5778
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.00589
PM7_Total_Energy_ev	-3753.59238
PM7_Electronic_Energy_ev	-23763.43772
PM7_Dipole_Debye	3.70273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.846
PM7_LUMO_Energy_ev	-0.714
PM7_COSMO_Area_square_ang	283.48
PM7_COSMO_Volue_cubic_ang	312.48
PM7_Electron_Affinity_ev	0.714
PM7_Ionization_Energy_ev	9.846
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	3.052825229960578
OPENEYE_Name	[(1~{R},2~{R})-2-(2,4-dioxopyrimidin-1-yl)cyclopentoxy]methylphosphonic acid
SMILES	c1cn(c(=O)[nH]c1=O)C2CCCC2OCP(=O)(O)O
Canonical_SMILES	O=c1ccn(c(=O)[nH]1)[C@@H]1CCC[C@H]1OCP(=O)(O)O
InChI	1/C10H15N2O6P/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(7)18-6-19(15,16)17/h4-5,7-8H,1-3,6H2,(H,11,13,14)(H2,15,16,17)/f/h11,15-16H
InChI_3D	1S/C10H15N2O6P/c13-9-4-5-12(10(14)11-9)7-2-1-3-8(7)18-6-19(15,16)17/h4-5,7-8H,1-3,6H2,(H,11,13,14)(H2,15,16,17)/t7-,8-/m1/s1
AuxInfo	1/1/N:5,6,7,1,2,10,8,9,3,4,11,12,13,14,15,16,17,18,19/E:(15,16,17)/F:5,6,7,1,2,10,8,9,3,4,11,12,13,14,16,17,15,18,19/E:(15,16)/rA:34cCCCCCCCCCCNNOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7s8;;s3s4;s2s4s8;d3;d4;;;;s9s10;s10d15s16s17;s1;s2;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s11;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2041,4.7426,0;1.0738,4.2456,0;-.5386,4.0709,0;.8674,3.2626,0;-.1275,3.1593,0;-2.7405,2.3022,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.0024,2.9407,0;-3.3791,1.0404,0;-4.6409,1.6789,0;-1.7903,2.6139,0;-3.6907,1.9906,0;-.4327,-.2506,0;-.4337,1.2538,0;.4965,5.1482,0;-.1685,5.0761,0;1.5498,4.0926,0;1.2754,4.7032,0;-.8338,4.4745,0;-.9707,3.8192,0;1.3647,3.211,0;-.0232,2.6703,0;-2.8964,2.7773,0;-2.5847,1.8271,0;2.1675,-.2506,0;-3.7126,.6679,0;-5.0134,2.0124,0;
Duplicates	ChEBI42248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42248.sdf