CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02921 (3197)

Formula C₁₂H₁₆N₂O₄

MW 252.27

InChIKey XRMLXZVSFIBRRJ-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP -1.0667

PSA 95.32

MR 64.3713

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.96157

PM7_Total_Energy_ev -3243.47802

PM7_Electronic_Energy_ev -21641.99235

PM7_Dipole_Debye 6.71276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -0.324

PM7_COSMO_Area_square_ang 261.68

PM7_COSMO_Volue_cubic_ang 293.67

PM7_Electron_Affinity_ev 0.324

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 2.6130231613611414

OPENEYE_Name 1-[(1~{S},3~{S},4~{R},5~{S})-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methyl-pyrimidine-2,4-dione

SMILES c1c(c(=O)[nH]c(=O)n1C23CC2C(C(C3)O)CO)C

Canonical_SMILES OC[C@@H]1[C@@H](O)C[C@@]2([C@H]1C2)n1cc(C)c(=O)[nH]c1=O

InChI 1/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/f/h13H

InChI_3D 1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1

AuxInfo 1/1/N:11,5,6,1,12,2,8,7,9,3,4,10,13,14,18,17,15,16/F:m/rA:34cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5;s7;s6s8;s5s6s7;s2;s8;s3s4;s1s4s10;d3;d4;s9;s12;s1;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.1272,3.3672,0;1.8619,3.3671,0;.4606,4.1761,0;1.2037,4.8452,0;2.0699,4.3453,0;.8674,3.2626,0;-.8653,-.5012,0;-.0968,6.0161,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.7816,5.9441,0;-.84,6.6852,0;-.4337,1.2538,0;-.2651,2.8865,0;-.5766,3.5864,0;2.3591,3.3149,0;1.8619,2.8671,0;.9497,4.0722,0;1.4976,5.2498,0;2.5454,4.1908,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-.4314,5.6446,0;.2377,6.3877,0;2.1675,-.2506,0;3.2788,5.9964,0;-1.3156,6.5307,0;

Duplicates DB02921

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02921.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02921.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02921.sdf

Formula	C₁₂H₁₆N₂O₄
MW	252.27
InChIKey	XRMLXZVSFIBRRJ-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	-1.0667
PSA	95.32
MR	64.3713
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.96157
PM7_Total_Energy_ev	-3243.47802
PM7_Electronic_Energy_ev	-21641.99235
PM7_Dipole_Debye	6.71276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-0.324
PM7_COSMO_Area_square_ang	261.68
PM7_COSMO_Volue_cubic_ang	293.67
PM7_Electron_Affinity_ev	0.324
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	2.6130231613611414
OPENEYE_Name	1-[(1~{S},3~{S},4~{R},5~{S})-3-hydroxy-4-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]-5-methyl-pyrimidine-2,4-dione
SMILES	c1c(c(=O)[nH]c(=O)n1C23CC2C(C(C3)O)CO)C
Canonical_SMILES	OC[C@@H]1[C@@H](O)C[C@@]2([C@H]1C2)n1cc(C)c(=O)[nH]c1=O
InChI	1/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/f/h13H
InChI_3D	1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)12-2-8(12)7(5-15)9(16)3-12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8-,9-,12-/m0/s1
AuxInfo	1/1/N:11,5,6,1,12,2,8,7,9,3,4,10,13,14,18,17,15,16/F:m/rA:34cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s2;;;;s5;s7;s6s8;s5s6s7;s2;s8;s3s4;s1s4s10;d3;d4;s9;s12;s1;s5;s5;s6;s6;s7;s8;s9;s11;s11;s11;s12;s12;s13;s17;s18;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.1272,3.3672,0;1.8619,3.3671,0;.4606,4.1761,0;1.2037,4.8452,0;2.0699,4.3453,0;.8674,3.2626,0;-.8653,-.5012,0;-.0968,6.0161,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;2.7816,5.9441,0;-.84,6.6852,0;-.4337,1.2538,0;-.2651,2.8865,0;-.5766,3.5864,0;2.3591,3.3149,0;1.8619,2.8671,0;.9497,4.0722,0;1.4976,5.2498,0;2.5454,4.1908,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-.4314,5.6446,0;.2377,6.3877,0;2.1675,-.2506,0;3.2788,5.9964,0;-1.3156,6.5307,0;
Duplicates	DB02921
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02921.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02921.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02921.sdf