CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111895_p0 (12991)

Formula C₁₀H₁₇N₉O₂

MW 295.3

InChIKey MPJAZEZILTVHNX-VMIOWZCSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.18

logP 0.3502

PSA 154.01

MR 71.606

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.40326

PM7_Total_Energy_ev -3718.82737

PM7_Electronic_Energy_ev -27121.7264

PM7_Dipole_Debye 0.90265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -1.501

PM7_COSMO_Area_square_ang 297.7

PM7_COSMO_Volue_cubic_ang 334.61

PM7_Electron_Affinity_ev 1.501

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 3.6652880690210825

OPENEYE_Name 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carbohydrazide

SMILES c1(c(n(nn1)c2c(non2)N)CN(CC)CC)C(=O)NN

Canonical_SMILES CCN(Cc1c(nnn1c1nonc1N)C(=O)NN)CC

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)/f/h13H,11H2

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)

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:38nCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHH/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;/rC:;-.3065,.9518,0;.4993,2.5426,0;1.3078,3.1336,0;-.5888,-.8082,0;-2.6255,3.5252,0;-3.6946,.2302,0;-1.2577,1.2604,0;-2.4172,2.5471,0;-2.9517,.8996,0;1.0015,0,0;-.3098,3.1302,0;.9979,4.086,0;1.3133,.9518,0;.5008,1.5426,0;2.2594,2.8261,0;-.7722,-2.5306,0;-.1833,-1.7223,0;-2.2089,1.5691,0;-1.5832,-.7024,0;-.0067,4.0835,0;-2.1365,3.6293,0;-3.1145,3.421,0;-2.7297,4.0142,0;-4.0293,.6016,0;-3.3599,-.1413,0;-4.066,-.1045,0;-1.1034,1.736,0;-1.412,.7848,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.617,.5282,0;-3.2865,1.271,0;2.6304,3.1613,0;2.3641,2.3372,0;-.5694,-2.9876,0;-1.2693,-2.4777,0;.3139,-1.7752,0;

Duplicates CHEMBL111895_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p0.sdf

Formula	C₁₀H₁₇N₉O₂
MW	295.3
InChIKey	MPJAZEZILTVHNX-VMIOWZCSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.18
logP	0.3502
PSA	154.01
MR	71.606
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.40326
PM7_Total_Energy_ev	-3718.82737
PM7_Electronic_Energy_ev	-27121.7264
PM7_Dipole_Debye	0.90265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-1.501
PM7_COSMO_Area_square_ang	297.7
PM7_COSMO_Volue_cubic_ang	334.61
PM7_Electron_Affinity_ev	1.501
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	3.6652880690210825
OPENEYE_Name	1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(diethylaminomethyl)triazole-4-carbohydrazide
SMILES	c1(c(n(nn1)c2c(non2)N)CN(CC)CC)C(=O)NN
Canonical_SMILES	CCN(Cc1c(nnn1c1nonc1N)C(=O)NN)CC
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)/f/h13H,11H2
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)
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:38nCCCCCCCCCCNNNNNNNNNOOHHHHHHHHHHHHHHHHH/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;/rC:;-.3065,.9518,0;.4993,2.5426,0;1.3078,3.1336,0;-.5888,-.8082,0;-2.6255,3.5252,0;-3.6946,.2302,0;-1.2577,1.2604,0;-2.4172,2.5471,0;-2.9517,.8996,0;1.0015,0,0;-.3098,3.1302,0;.9979,4.086,0;1.3133,.9518,0;.5008,1.5426,0;2.2594,2.8261,0;-.7722,-2.5306,0;-.1833,-1.7223,0;-2.2089,1.5691,0;-1.5832,-.7024,0;-.0067,4.0835,0;-2.1365,3.6293,0;-3.1145,3.421,0;-2.7297,4.0142,0;-4.0293,.6016,0;-3.3599,-.1413,0;-4.066,-.1045,0;-1.1034,1.736,0;-1.412,.7848,0;-2.9062,2.443,0;-1.9282,2.6513,0;-2.617,.5282,0;-3.2865,1.271,0;2.6304,3.1613,0;2.3641,2.3372,0;-.5694,-2.9876,0;-1.2693,-2.4777,0;.3139,-1.7752,0;
Duplicates	CHEMBL111895_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111895_p0.sdf