CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08780_t1 (8412)

Formula C₉H₁₁N₅O

MW 205.22

InChIKey MEOMXKNIFWDDGZ-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 0.2545

PSA 66.93

MR 57.4107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.91277

PM7_Total_Energy_ev -2478.44097

PM7_Electronic_Energy_ev -15126.36608

PM7_Dipole_Debye 6.70571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.207

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 217.06

PM7_COSMO_Volue_cubic_ang 230.1

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 9.207

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.045038053256567

OPENEYE_Name 4-(7~{H}-purin-6-yl)morpholine

SMILES c1nc2c(c(n1)N3CCOCC3)[nH]cn2

Canonical_SMILES O1CCN(CC1)c1ncnc2c1[nH]cn2

InChI 1/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)/f/h10H

InChI_3D 1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)

AuxInfo 1/1/N:6,7,8,9,2,1,3,4,5,12,13,10,11,14,15/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7;d1s4;s1d5;s2s3;d2s4;s5s6s7;s8s9;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.8675,1.4975,0;.8675,1.4975,0;-.8675,2.5027,0;.8675,2.5027,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;0,3.0104,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.0376,1.0273,0;-1.36,1.5838,0;1.36,1.5838,0;1.0376,1.0273,0;-1.3597,2.4149,0;-1.0404,2.9719,0;1.0404,2.9719,0;1.3597,2.4149,0;1.9803,.2786,0;

Duplicates DB08780_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08780_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08780_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08780_t1.sdf

Formula	C₉H₁₁N₅O
MW	205.22
InChIKey	MEOMXKNIFWDDGZ-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	0.2545
PSA	66.93
MR	57.4107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.91277
PM7_Total_Energy_ev	-2478.44097
PM7_Electronic_Energy_ev	-15126.36608
PM7_Dipole_Debye	6.70571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.207
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	217.06
PM7_COSMO_Volue_cubic_ang	230.1
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	9.207
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.045038053256567
OPENEYE_Name	4-(7~{H}-purin-6-yl)morpholine
SMILES	c1nc2c(c(n1)N3CCOCC3)[nH]cn2
Canonical_SMILES	O1CCN(CC1)c1ncnc2c1[nH]cn2
InChI	1/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)/f/h10H
InChI_3D	1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)
AuxInfo	1/1/N:6,7,8,9,2,1,3,4,5,12,13,10,11,14,15/E:(1,2)(3,4)/F:m/E:m/rA:26nCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:;;d3;s3;;;s6;s7;d1s4;s1d5;s2s3;d2s4;s5s6s7;s8s9;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.8675,1.4975,0;.8675,1.4975,0;-.8675,2.5027,0;.8675,2.5027,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;0,3.0104,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.0376,1.0273,0;-1.36,1.5838,0;1.36,1.5838,0;1.0376,1.0273,0;-1.3597,2.4149,0;-1.0404,2.9719,0;1.0404,2.9719,0;1.3597,2.4149,0;1.9803,.2786,0;
Duplicates	DB08780_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08780_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08780_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08780_t1.sdf