CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12569 (10339)

Formula C₂₂H₃₂N₄O₄

MW 416.52

InChIKey ZWTVVWUOTJRXKM-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.42

logP 3.1631

PSA 109.98

MR 116.569

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.13881

PM7_Total_Energy_ev -5062.13891

PM7_Electronic_Energy_ev -45422.24902

PM7_Dipole_Debye 2.91455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 426.97

PM7_COSMO_Volue_cubic_ang 509.6

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -4.692

PM7_Electronigativity_ev 4.692

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 2.5491968503937006

OPENEYE_Name 3-[4-(2,6-dioxo-1,3-dipropyl-7~{H}-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid

SMILES c12c(nc([nH]1)C34CCC(CC3)(CC4)CCC(=O)O)n(c(=O)n(c2=O)CCC)CCC

Canonical_SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)[C@]12CC[C@](CC1)(CC2)CCC(=O)O

InChI 1/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)/f/h23,27H

InChI_3D 1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)/t21-,22-

AuxInfo 1/1/N:15,16,19,20,17,18,10,11,12,7,8,9,21,22,6,1,2,4,3,5,14,13,24,23,25,26,29,30,27,28/E:(7,8,9)(10,11,12)(27,28)/F:15,16,19,20,17,18,10,11,12,7,8,9,21,22,6,1,2,4,3,5,14,13,24,23,25,26,30,29,27,28/E:(7,8,9)(10,11,12)/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;;s7;s8;s9;s3s7s8s9;s10s11s12;;;s6;s14s17;s15;s16;s19;s20;s2d3;s1s3;s2s5s21;s4s5s22;d4;d5;d6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s30;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;9.2242,-1.0111,0;4.0769,-1.7635,0;4.1122,.1996,0;4.1124,-2.2224,0;5.4801,-1.7916,0;5.5153,.1997,0;5.5155,-2.2223,0;3.4178,-1.0114,0;6.2242,-1.0113,0;-.0017,-5.0116,0;-3.4704,.9845,0;8.2242,-1.0112,0;7.2242,-1.0112,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;9.7243,-1.8771,0;9.7241,-.1451,0;4.1892,-2.2507,0;3.6319,-1.9913,0;3.642,.3697,0;4.1985,.6921,0;4.1987,-2.7149,0;3.6422,-2.3925,0;5.9154,-2.0376,0;5.3481,-2.2739,0;5.4275,.6919,0;5.9845,.3726,0;5.9846,-2.3952,0;5.4277,-2.7146,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;8.2242,-1.5112,0;8.2242,-.5112,0;7.2242,-.5112,0;7.2242,-1.5112,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;10.2241,-.145,0;

Duplicates DB12569

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12569.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12569.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12569.sdf

Formula	C₂₂H₃₂N₄O₄
MW	416.52
InChIKey	ZWTVVWUOTJRXKM-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.42
logP	3.1631
PSA	109.98
MR	116.569
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.13881
PM7_Total_Energy_ev	-5062.13891
PM7_Electronic_Energy_ev	-45422.24902
PM7_Dipole_Debye	2.91455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	426.97
PM7_COSMO_Volue_cubic_ang	509.6
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-4.692
PM7_Electronigativity_ev	4.692
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	2.5491968503937006
OPENEYE_Name	3-[4-(2,6-dioxo-1,3-dipropyl-7~{H}-purin-8-yl)-1-bicyclo[2.2.2]octanyl]propanoic acid
SMILES	c12c(nc([nH]1)C34CCC(CC3)(CC4)CCC(=O)O)n(c(=O)n(c2=O)CCC)CCC
Canonical_SMILES	CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)[C@]12CC[C@](CC1)(CC2)CCC(=O)O
InChI	1/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)/f/h23,27H
InChI_3D	1S/C22H32N4O4/c1-3-13-25-17-16(18(29)26(14-4-2)20(25)30)23-19(24-17)22-10-7-21(8-11-22,9-12-22)6-5-15(27)28/h3-14H2,1-2H3,(H,23,24)(H,27,28)/t21-,22-
AuxInfo	1/1/N:15,16,19,20,17,18,10,11,12,7,8,9,21,22,6,1,2,4,3,5,14,13,24,23,25,26,29,30,27,28/E:(7,8,9)(10,11,12)(27,28)/F:15,16,19,20,17,18,10,11,12,7,8,9,21,22,6,1,2,4,3,5,14,13,24,23,25,26,30,29,27,28/E:(7,8,9)(10,11,12)/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;;s7;s8;s9;s3s7s8s9;s10s11s12;;;s6;s14s17;s15;s16;s19;s20;s2d3;s1s3;s2s5s21;s4s5s22;d4;d5;d6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s30;/rC:.868,-.5079,0;.868,-1.515,0;2.4178,-1.0115,0;;-.868,-1.5137,0;9.2242,-1.0111,0;4.0769,-1.7635,0;4.1122,.1996,0;4.1124,-2.2224,0;5.4801,-1.7916,0;5.5153,.1997,0;5.5155,-2.2223,0;3.4178,-1.0114,0;6.2242,-1.0113,0;-.0017,-5.0116,0;-3.4704,.9845,0;8.2242,-1.0112,0;7.2242,-1.0112,0;-.0011,-4.0116,0;-2.603,.4871,0;-.0006,-3.0116,0;-1.7355,-.0104,0;1.8258,-1.8263,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;0,1,0;-1.7333,-2.0149,0;9.7243,-1.8771,0;9.7241,-.1451,0;4.1892,-2.2507,0;3.6319,-1.9913,0;3.642,.3697,0;4.1985,.6921,0;4.1987,-2.7149,0;3.6422,-2.3925,0;5.9154,-2.0376,0;5.3481,-2.2739,0;5.4275,.6919,0;5.9845,.3726,0;5.9846,-2.3952,0;5.4277,-2.7146,0;.4983,-5.0119,0;-.5017,-5.0113,0;-.002,-5.5116,0;-3.7192,.5508,0;-3.2217,1.4183,0;-3.9042,1.2333,0;8.2242,-1.5112,0;8.2242,-.5112,0;7.2242,-.5112,0;7.2242,-1.5112,0;-.5011,-4.0113,0;.4989,-4.0119,0;-2.8517,.0533,0;-2.3542,.9208,0;-.5006,-3.0113,0;.4994,-3.0119,0;-1.9842,-.4442,0;-1.4867,.4233,0;1.9803,.2786,0;10.2241,-.145,0;
Duplicates	DB12569
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12569.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12569.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12569.sdf