CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101117_t1 (1187)

Formula C₁₂H₁₁N₉O

MW 297.28

InChIKey JKRHJDSJPOFMSC-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.5124

PSA 152.04

MR 78.2474

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.5859

PM7_Total_Energy_ev -3589.0869

PM7_Electronic_Energy_ev -25364.93998

PM7_Dipole_Debye 8.33086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.512

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 289.85

PM7_COSMO_Volue_cubic_ang 315.12

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 9.512

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.712611468912559

OPENEYE_Name 8-hydrazino-3,4,6,7,16-pentazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene-5-carbohydrazide

SMILES c1ccc2c(c1)c3c([nH]2)c4nnc(n4nc3NN)C(=O)NN

Canonical_SMILES NNc1nn2c(nnc2c2c1c1ccccc1[nH]2)C(=O)NN

InChI 1/C12H11N9O/c13-16-9-7-5-3-1-2-4-6(5)15-8(7)10-18-19-11(12(22)17-14)21(10)20-9/h1-4,15H,13-14H2,(H,16,20)(H,17,22)/f/h16-17H

InChI_3D 1S/C12H11N9O/c13-16-9-7-5-3-1-2-4-6(5)15-8(7)10-18-19-11(12(22)17-14)21(10)20-9/h1-4,15H,13-14H2,(H,16,20)(H,17,22)

AuxInfo 1/1/N:1,2,3,4,5,9,6,7,10,8,11,12,18,19,13,20,21,16,15,14,17,22/F:m/rA:33nCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;s7;d4s5;s6;;s11;s7s9;d10;d11;d8s15;s8s11s14;;;s10s18;s12s19;d12;s1;s2;s3;s4;s13;s18;s18;s19;s19;s20;s21;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;2.5827,-2.0685,0;3.4962,-2.4752,0;1,-1.7321,0;3.2872,-.4862,0;5.1143,-2.4752,0;6.0653,-2.1662,0;1.6691,-2.4752,0;4.2007,-.8929,0;4.8052,-3.4263,0;3.8052,-3.4263,0;4.3052,-1.8874,0;3.9917,1.0962,0;7.2243,-.879,0;3.1826,.5084,0;6.2732,-1.188,0;6.8085,-2.8353,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;1.5652,-2.9643,0;4.4484,.8928,0;3.9394,1.5934,0;7.3282,-.3899,0;7.5959,-1.2136,0;2.7259,.7117,0;5.9017,-.8535,0;

Duplicates CHEMBL101117_t1;CHEMBL542441_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101117_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101117_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101117_t1.sdf

Formula	C₁₂H₁₁N₉O
MW	297.28
InChIKey	JKRHJDSJPOFMSC-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.5124
PSA	152.04
MR	78.2474
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.5859
PM7_Total_Energy_ev	-3589.0869
PM7_Electronic_Energy_ev	-25364.93998
PM7_Dipole_Debye	8.33086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.512
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	289.85
PM7_COSMO_Volue_cubic_ang	315.12
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	9.512
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.712611468912559
OPENEYE_Name	8-hydrazino-3,4,6,7,16-pentazatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene-5-carbohydrazide
SMILES	c1ccc2c(c1)c3c([nH]2)c4nnc(n4nc3NN)C(=O)NN
Canonical_SMILES	NNc1nn2c(nnc2c2c1c1ccccc1[nH]2)C(=O)NN
InChI	1/C12H11N9O/c13-16-9-7-5-3-1-2-4-6(5)15-8(7)10-18-19-11(12(22)17-14)21(10)20-9/h1-4,15H,13-14H2,(H,16,20)(H,17,22)/f/h16-17H
InChI_3D	1S/C12H11N9O/c13-16-9-7-5-3-1-2-4-6(5)15-8(7)10-18-19-11(12(22)17-14)21(10)20-9/h1-4,15H,13-14H2,(H,16,20)(H,17,22)
AuxInfo	1/1/N:1,2,3,4,5,9,6,7,10,8,11,12,18,19,13,20,21,16,15,14,17,22/F:m/rA:33nCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d6;s7;d4s5;s6;;s11;s7s9;d10;d11;d8s15;s8s11s14;;;s10s18;s12s19;d12;s1;s2;s3;s4;s13;s18;s18;s19;s19;s20;s21;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;2.5827,-2.0685,0;3.4962,-2.4752,0;1,-1.7321,0;3.2872,-.4862,0;5.1143,-2.4752,0;6.0653,-2.1662,0;1.6691,-2.4752,0;4.2007,-.8929,0;4.8052,-3.4263,0;3.8052,-3.4263,0;4.3052,-1.8874,0;3.9917,1.0962,0;7.2243,-.879,0;3.1826,.5084,0;6.2732,-1.188,0;6.8085,-2.8353,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;1.5652,-2.9643,0;4.4484,.8928,0;3.9394,1.5934,0;7.3282,-.3899,0;7.5959,-1.2136,0;2.7259,.7117,0;5.9017,-.8535,0;
Duplicates	CHEMBL101117_t1;CHEMBL542441_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101117_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101117_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101117_t1.sdf