CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27581_t1 (7697)

Formula C₁₂H₁₆N₄O₇

MW 328.28

InChIKey QCYVUUAIJUUUPI-VPQZEOPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.23

logP -3.8435

PSA 181.53

MR 77.3476

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.39647

PM7_Total_Energy_ev -4502.44585

PM7_Electronic_Energy_ev -32571.30245

PM7_Dipole_Debye 5.78931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 304.62

PM7_COSMO_Volue_cubic_ang 344.46

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -5.4245

PM7_Electronigativity_ev 5.4245

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 3.5084297424585666

OPENEYE_Name 6-methyl-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1~{H}-pteridine-2,4,7-trione

SMILES c1(c(=O)n(c2c(n1)c(=O)[nH]c(=O)[nH]2)CC(C(C(CO)O)O)O)C

Canonical_SMILES OC[C@H]([C@H]([C@H](Cn1c(=O)c(C)nc2c1[nH]c(=O)[nH]c2=O)O)O)O

InChI 1/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/f/h14-15H

InChI_3D 1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1

AuxInfo 1/1/N:7,8,9,1,10,11,3,12,4,5,2,6,13,14,15,16,20,21,22,23,17,19,18/F:m/rA:39cCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHH/rB:s1;;d3;s3;;s1;;;s8;s9;s10s11;d1s3;s4s6;s5s6;s2s4s8;d5;d6;d2;s9;s10;s11;s12;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s15;s20;s21;s22;s23;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;.8679,6.5135,0;.8679,3.5135,0;.8679,5.5135,0;.8679,4.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8675,1.5032,0;.8679,7.5135,0;-.1321,3.5135,0;-.1321,5.5135,0;1.8679,4.5135,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.3679,2.5135,0;.3679,2.5135,0;1.3679,6.5135,0;.3679,6.5135,0;1.3679,3.5135,0;1.3679,5.5135,0;.3679,4.5135,0;2.5999,2.0124,0;3.9078,-.2479,0;1.3009,7.7635,0;-.3821,3.0805,0;-.3821,5.9465,0;2.1179,4.0805,0;

Duplicates ChEBI27581_t1;ChEBI60501_t1;ChEBI60900;ChEBI73055_t1;ChEBI73090_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27581_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27581_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27581_t1.sdf

Formula	C₁₂H₁₆N₄O₇
MW	328.28
InChIKey	QCYVUUAIJUUUPI-VPQZEOPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.23
logP	-3.8435
PSA	181.53
MR	77.3476
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.39647
PM7_Total_Energy_ev	-4502.44585
PM7_Electronic_Energy_ev	-32571.30245
PM7_Dipole_Debye	5.78931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	304.62
PM7_COSMO_Volue_cubic_ang	344.46
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-5.4245
PM7_Electronigativity_ev	5.4245
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	3.5084297424585666
OPENEYE_Name	6-methyl-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]-1~{H}-pteridine-2,4,7-trione
SMILES	c1(c(=O)n(c2c(n1)c(=O)[nH]c(=O)[nH]2)CC(C(C(CO)O)O)O)C
Canonical_SMILES	OC[C@H]([C@H]([C@H](Cn1c(=O)c(C)nc2c1[nH]c(=O)[nH]c2=O)O)O)O
InChI	1/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/f/h14-15H
InChI_3D	1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20H,2-3H2,1H3,(H2,14,15,21,23)/t5-,6+,8-/m0/s1
AuxInfo	1/1/N:7,8,9,1,10,11,3,12,4,5,2,6,13,14,15,16,20,21,22,23,17,19,18/F:m/rA:39cCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHH/rB:s1;;d3;s3;;s1;;;s8;s9;s10s11;d1s3;s4s6;s5s6;s2s4s8;d5;d6;d2;s9;s10;s11;s12;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s15;s20;s21;s22;s23;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,2.5135,0;.8679,6.5135,0;.8679,3.5135,0;.8679,5.5135,0;.8679,4.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;2.6037,-1.4989,0;4.3394,1.5081,0;-.8675,1.5032,0;.8679,7.5135,0;-.1321,3.5135,0;-.1321,5.5135,0;1.8679,4.5135,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;1.3679,2.5135,0;.3679,2.5135,0;1.3679,6.5135,0;.3679,6.5135,0;1.3679,3.5135,0;1.3679,5.5135,0;.3679,4.5135,0;2.5999,2.0124,0;3.9078,-.2479,0;1.3009,7.7635,0;-.3821,3.0805,0;-.3821,5.9465,0;2.1179,4.0805,0;
Duplicates	ChEBI27581_t1;ChEBI60501_t1;ChEBI60900;ChEBI73055_t1;ChEBI73090_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27581_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27581_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27581_t1.sdf