CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12353_p0 (10106)

Formula C₁₂H₁₆N₄O₃

MW 264.28

InChIKey AFNHHLILYQEHKK-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.52

logP -1.0259

PSA 105.24

MR 72.736

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.82243

PM7_Total_Energy_ev -3320.00046

PM7_Electronic_Energy_ev -22256.04813

PM7_Dipole_Debye 5.2258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 274.45

PM7_COSMO_Volue_cubic_ang 303.97

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.7015

PM7_Electronigativity_ev 4.7015

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.5515528396629343

OPENEYE_Name 7-[[(1~{S},3~{R},4~{R})-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

SMILES c1c(c2c([nH]1)c(=O)[nH]cn2)CN3CC(C(C3)O)CO

Canonical_SMILES OC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1nc[nH]c2=O

InChI 1/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/f/h15H

InChI_3D 1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1

AuxInfo 1/1/N:1,11,7,8,12,5,2,9,10,3,4,6,14,13,15,16,19,18,17/F:m/rA:35cCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;;;s7;s8s9;s2;s9;s3d5;s1s4;s5s6;s7s8s11;d6;s10;s12;s1;s5;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s14;s15;s18;s19;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.0314,-2.7126,0;1.5728,-2.2145,0;.6158,-3.524,0;1.5688,-3.216,0;.309,-.9511,0;1.3237,-5.1244,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;.6179,-1.9021,0;-1.8258,2.8263,0;3.3097,-3.0386,0;1.7281,-6.039,0;1.092,.8148,0;-3.1265,.062,0;-.3409,-3.0463,0;-.3401,-2.378,0;1.678,-1.7257,0;2.0698,-2.2684,0;.1819,-3.7726,0;1.6715,-3.7053,0;.7845,-.7966,0;-.1666,-1.1056,0;1.7809,-4.9222,0;.8664,-5.3267,0;.1545,2.1049,0;-3.1275,1.5671,0;3.6023,-3.4441,0;2.2253,-6.0925,0;

Duplicates DB12353_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p0.sdf

Formula	C₁₂H₁₆N₄O₃
MW	264.28
InChIKey	AFNHHLILYQEHKK-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.52
logP	-1.0259
PSA	105.24
MR	72.736
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.82243
PM7_Total_Energy_ev	-3320.00046
PM7_Electronic_Energy_ev	-22256.04813
PM7_Dipole_Debye	5.2258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	274.45
PM7_COSMO_Volue_cubic_ang	303.97
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.7015
PM7_Electronigativity_ev	4.7015
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.5515528396629343
OPENEYE_Name	7-[[(1~{S},3~{R},4~{R})-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
SMILES	c1c(c2c([nH]1)c(=O)[nH]cn2)CN3CC(C(C3)O)CO
Canonical_SMILES	OC[C@H]1CN(C[C@@H]1O)Cc1c[nH]c2c1nc[nH]c2=O
InChI	1/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/f/h15H
InChI_3D	1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
AuxInfo	1/1/N:1,11,7,8,12,5,2,9,10,3,4,6,14,13,15,16,19,18,17/F:m/rA:35cCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;;;s7;s8s9;s2;s9;s3d5;s1s4;s5s6;s7s8s11;d6;s10;s12;s1;s5;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s14;s15;s18;s19;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.0314,-2.7126,0;1.5728,-2.2145,0;.6158,-3.524,0;1.5688,-3.216,0;.309,-.9511,0;1.3237,-5.1244,0;-1.8258,-.1853,0;0,1.6294,0;-2.6938,1.3184,0;.6179,-1.9021,0;-1.8258,2.8263,0;3.3097,-3.0386,0;1.7281,-6.039,0;1.092,.8148,0;-3.1265,.062,0;-.3409,-3.0463,0;-.3401,-2.378,0;1.678,-1.7257,0;2.0698,-2.2684,0;.1819,-3.7726,0;1.6715,-3.7053,0;.7845,-.7966,0;-.1666,-1.1056,0;1.7809,-4.9222,0;.8664,-5.3267,0;.1545,2.1049,0;-3.1275,1.5671,0;3.6023,-3.4441,0;2.2253,-6.0925,0;
Duplicates	DB12353_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12353_p0.sdf