CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111895_p7 (12992)

Formula C₁₀H₁₈N₉O₂

MW 296.31

InChIKey MPJAZEZILTVHNX-VOLCXPIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.18

logP -1.0669

PSA 155.21

MR 72.8637

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.45632

PM7_Total_Energy_ev -3726.26866

PM7_Electronic_Energy_ev -27645.01002

PM7_Dipole_Debye 6.3718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.23

PM7_LUMO_Energy_ev -5.195

PM7_COSMO_Area_square_ang 298.56

PM7_COSMO_Volue_cubic_ang 337.47

PM7_Electron_Affinity_ev 5.195

PM7_Ionization_Energy_ev 12.23

PM7_Energy_Gap_ev 7.035

PM7_Global_Hardness_ev 3.5175

PM7_Global_Softness_ev 0.28429282160625446

PM7_Chemical_Potential_ev -8.7125

PM7_Electronigativity_ev 8.7125

PM7_Back_Donation_Energy_ev -0.879375

PM7_Electrophilicity_ev 10.790000888415067

OPENEYE_Name [3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(hydrazinecarbonyl)triazol-4-yl]methyl-diethyl-ammonium

SMILES c1(c(n(nn1)c2c(non2)N)C[NH+](CC)CC)C(=O)NN

Canonical_SMILES NNC(=O)c1nnn(c1C[NH+](CC)CC)c1nonc1N

InChI 1/C10H17N9O2/c1-3-18(4-2)5-6-7(10(20)13-12)14-17-19(6)9-8(11)15-21-16-9/h3-5,12H2,1-2H3,(H2,11,15)(H,13,20)/p+1/fC10H18N9O2/h13,18H,11H2/q+1

InChI_3D 1S/C10H17N9O2/c1-3-18(4-2)5-6-7(10(20)13-12)14-17-19(6)9-8(11)15-21-16-9/h3-5,12H2,1-2H3,(H2,11,15)(H,13,20)/p+1

AuxInfo 1/1/N:6,7,9,10,8,2,1,4,3,5,16,17,18,11,13,12,14,19,15,20,21/E:(1,2)(3,4)/F:m/E:m/rA:39nCCCCCCCCCCNNNNNNNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;;;s2;s6;s7;s1;d3;d4;d11;s2s3s14;s4;;s5s17;s8s9s10;d5;s12s13;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s16;s16;s17;s17;s18;s19;/rC:;-.3065,.9518,0;.4981,3.2926,0;1.3067,3.8836,0;-1.0305,-1.4144,0;-2.8261,-.3333,0;-1.5916,3.4714,0;-1.2577,1.2604,0;-2.5175,.6179,0;-1.9002,2.5202,0;1.0015,0,0;-.311,3.8802,0;.9968,4.836,0;1.3133,.9518,0;.5008,1.5426,0;2.2582,3.5761,0;-1.2138,-3.1368,0;-.6249,-2.3285,0;-2.2089,1.5691,0;-2.0249,-1.3086,0;-.0078,4.8335,0;-2.3505,-.4876,0;-3.3017,-.179,0;-2.9804,-.8089,0;-2.0672,3.6257,0;-1.116,3.3171,0;-1.4373,3.947,0;-1.412,.7848,0;-1.1034,1.736,0;-2.9931,.7722,0;-2.0419,.4636,0;-1.4246,2.3659,0;-2.3758,2.6745,0;2.6293,3.9113,0;2.363,3.0872,0;-1.011,-3.5938,0;-1.711,-3.0838,0;-.1278,-2.3814,0;-2.6845,1.7234,0;

Duplicates CHEMBL111895_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p7.sdf

Formula	C₁₀H₁₈N₉O₂
MW	296.31
InChIKey	MPJAZEZILTVHNX-VOLCXPIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.18
logP	-1.0669
PSA	155.21
MR	72.8637
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.45632
PM7_Total_Energy_ev	-3726.26866
PM7_Electronic_Energy_ev	-27645.01002
PM7_Dipole_Debye	6.3718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.23
PM7_LUMO_Energy_ev	-5.195
PM7_COSMO_Area_square_ang	298.56
PM7_COSMO_Volue_cubic_ang	337.47
PM7_Electron_Affinity_ev	5.195
PM7_Ionization_Energy_ev	12.23
PM7_Energy_Gap_ev	7.035
PM7_Global_Hardness_ev	3.5175
PM7_Global_Softness_ev	0.28429282160625446
PM7_Chemical_Potential_ev	-8.7125
PM7_Electronigativity_ev	8.7125
PM7_Back_Donation_Energy_ev	-0.879375
PM7_Electrophilicity_ev	10.790000888415067
OPENEYE_Name	[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(hydrazinecarbonyl)triazol-4-yl]methyl-diethyl-ammonium
SMILES	c1(c(n(nn1)c2c(non2)N)C[NH+](CC)CC)C(=O)NN
Canonical_SMILES	NNC(=O)c1nnn(c1C[NH+](CC)CC)c1nonc1N
InChI	1/C10H17N9O2/c1-3-18(4-2)5-6-7(10(20)13-12)14-17-19(6)9-8(11)15-21-16-9/h3-5,12H2,1-2H3,(H2,11,15)(H,13,20)/p+1/fC10H18N9O2/h13,18H,11H2/q+1
InChI_3D	1S/C10H17N9O2/c1-3-18(4-2)5-6-7(10(20)13-12)14-17-19(6)9-8(11)15-21-16-9/h3-5,12H2,1-2H3,(H2,11,15)(H,13,20)/p+1
AuxInfo	1/1/N:6,7,9,10,8,2,1,4,3,5,16,17,18,11,13,12,14,19,15,20,21/E:(1,2)(3,4)/F:m/E:m/rA:39nCCCCCCCCCCNNNNNNNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1;;;s2;s6;s7;s1;d3;d4;d11;s2s3s14;s4;;s5s17;s8s9s10;d5;s12s13;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s16;s16;s17;s17;s18;s19;/rC:;-.3065,.9518,0;.4981,3.2926,0;1.3067,3.8836,0;-1.0305,-1.4144,0;-2.8261,-.3333,0;-1.5916,3.4714,0;-1.2577,1.2604,0;-2.5175,.6179,0;-1.9002,2.5202,0;1.0015,0,0;-.311,3.8802,0;.9968,4.836,0;1.3133,.9518,0;.5008,1.5426,0;2.2582,3.5761,0;-1.2138,-3.1368,0;-.6249,-2.3285,0;-2.2089,1.5691,0;-2.0249,-1.3086,0;-.0078,4.8335,0;-2.3505,-.4876,0;-3.3017,-.179,0;-2.9804,-.8089,0;-2.0672,3.6257,0;-1.116,3.3171,0;-1.4373,3.947,0;-1.412,.7848,0;-1.1034,1.736,0;-2.9931,.7722,0;-2.0419,.4636,0;-1.4246,2.3659,0;-2.3758,2.6745,0;2.6293,3.9113,0;2.363,3.0872,0;-1.011,-3.5938,0;-1.711,-3.0838,0;-.1278,-2.3814,0;-2.6845,1.7234,0;
Duplicates	CHEMBL111895_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p7.sdf