CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111990 (13108)

Formula C₈H₉N₇O

MW 219.21

InChIKey JMRDRIITSWYAPV-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP -0.4277

PSA 93.76

MR 55.5697

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.57583

PM7_Total_Energy_ev -2700.04925

PM7_Electronic_Energy_ev -16732.24475

PM7_Dipole_Debye 6.98898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 220.18

PM7_COSMO_Volue_cubic_ang 237.04

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 8.269

PM7_Global_Hardness_ev 4.1345

PM7_Global_Softness_ev 0.24186721489902044

PM7_Chemical_Potential_ev -5.4415

PM7_Electronigativity_ev 5.4415

PM7_Back_Donation_Energy_ev -1.033625

PM7_Electrophilicity_ev 3.5808347139920182

OPENEYE_Name 6-propyl-9~{H}-tetrazolo[5,1-f]purin-5-one

SMILES c1nc2c([nH]1)c3nnnn3c(=O)n2CCC

Canonical_SMILES CCCn1c(=O)n2nnnc2c2c1nc[nH]2

InChI 1/C8H9N7O/c1-2-3-14-6-5(9-4-10-6)7-11-12-13-15(7)8(14)16/h4H,2-3H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H9N7O/c1-2-3-14-6-5(9-4-10-6)7-11-12-13-15(7)8(14)16/h4H,2-3H2,1H3,(H,9,10)

AuxInfo 1/1/N:6,7,8,1,2,3,4,5,13,9,10,11,12,15,14,16/F:m/rA:25nCCCCCCCCNNNNNNNOHHHHHHHHH/rB:;d2;s2;;;s6;s7;d1s3;d4;s10;d11;s1s2;s4s5s12;s3s5s8;d5;s1;s6;s6;s6;s7;s7;s8;s8;s13;/rC:;-1.5959,.3392,0;-1.0917,1.2125,0;-2.6042,.3489,0;-2.6014,2.0865,0;-.0895,4.6825,0;-.5907,3.8172,0;-1.0919,2.9518,0;-.1055,1.0028,0;-3.2698,-.3975,0;-4.1854,.0047,0;-4.0855,.9998,0;-.9213,-.4101,0;-3.1084,1.2125,0;-1.5931,2.0865,0;-3.1005,2.953,0;.433,-.25,0;-.5222,4.9331,0;.3431,4.4319,0;.1611,5.1152,0;-.158,3.5666,0;-1.0234,4.0678,0;-.6592,2.7012,0;-1.5246,3.2024,0;-1.0253,-.8992,0;

Duplicates CHEMBL111990

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111990.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111990.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111990.sdf

Formula	C₈H₉N₇O
MW	219.21
InChIKey	JMRDRIITSWYAPV-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	-0.4277
PSA	93.76
MR	55.5697
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.57583
PM7_Total_Energy_ev	-2700.04925
PM7_Electronic_Energy_ev	-16732.24475
PM7_Dipole_Debye	6.98898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	220.18
PM7_COSMO_Volue_cubic_ang	237.04
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	8.269
PM7_Global_Hardness_ev	4.1345
PM7_Global_Softness_ev	0.24186721489902044
PM7_Chemical_Potential_ev	-5.4415
PM7_Electronigativity_ev	5.4415
PM7_Back_Donation_Energy_ev	-1.033625
PM7_Electrophilicity_ev	3.5808347139920182
OPENEYE_Name	6-propyl-9~{H}-tetrazolo[5,1-f]purin-5-one
SMILES	c1nc2c([nH]1)c3nnnn3c(=O)n2CCC
Canonical_SMILES	CCCn1c(=O)n2nnnc2c2c1nc[nH]2
InChI	1/C8H9N7O/c1-2-3-14-6-5(9-4-10-6)7-11-12-13-15(7)8(14)16/h4H,2-3H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H9N7O/c1-2-3-14-6-5(9-4-10-6)7-11-12-13-15(7)8(14)16/h4H,2-3H2,1H3,(H,9,10)
AuxInfo	1/1/N:6,7,8,1,2,3,4,5,13,9,10,11,12,15,14,16/F:m/rA:25nCCCCCCCCNNNNNNNOHHHHHHHHH/rB:;d2;s2;;;s6;s7;d1s3;d4;s10;d11;s1s2;s4s5s12;s3s5s8;d5;s1;s6;s6;s6;s7;s7;s8;s8;s13;/rC:;-1.5959,.3392,0;-1.0917,1.2125,0;-2.6042,.3489,0;-2.6014,2.0865,0;-.0895,4.6825,0;-.5907,3.8172,0;-1.0919,2.9518,0;-.1055,1.0028,0;-3.2698,-.3975,0;-4.1854,.0047,0;-4.0855,.9998,0;-.9213,-.4101,0;-3.1084,1.2125,0;-1.5931,2.0865,0;-3.1005,2.953,0;.433,-.25,0;-.5222,4.9331,0;.3431,4.4319,0;.1611,5.1152,0;-.158,3.5666,0;-1.0234,4.0678,0;-.6592,2.7012,0;-1.5246,3.2024,0;-1.0253,-.8992,0;
Duplicates	CHEMBL111990
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111990.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111990.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111990.sdf