CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186770_m2_p0_t1 (2528642)

Formula C₁₃H₂₆N₇O₂

MW 312.39

InChIKey ONVSJLPIADFJKR-MWIQYFRTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 3.0561

PSA 155.94

MR 85.2859

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.02726

PM7_Total_Energy_ev -3835.83187

PM7_Electronic_Energy_ev -29939.068

PM7_Dipole_Debye 11.41219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.598

PM7_LUMO_Energy_ev -3.681

PM7_COSMO_Area_square_ang 349.77

PM7_COSMO_Volue_cubic_ang 386.28

PM7_Electron_Affinity_ev 3.681

PM7_Ionization_Energy_ev 12.598

PM7_Energy_Gap_ev 8.917

PM7_Global_Hardness_ev 4.4585

PM7_Global_Softness_ev 0.224290680722216

PM7_Chemical_Potential_ev -8.1395

PM7_Electronigativity_ev 8.1395

PM7_Back_Donation_Energy_ev -1.114625

PM7_Electrophilicity_ev 7.429792559156667

OPENEYE_Name (~{Z})-[amino-(hexylcarbamoylamino)methylene]-[3-(5-amino-1,3,4-oxadiazol-2-yl)propyl]ammonium

SMILES c1(nnc(o1)N)CCC[NH+]=C(N)NC(=O)NCCCCCC

Canonical_SMILES CCCCCCNC(=O)N/C(=[NH]CCCc1nnc(o1)N)/N

InChI 1/C13H25N7O2/c1-2-3-4-5-8-17-13(21)18-11(14)16-9-6-7-10-19-20-12(15)22-10/h2-9H2,1H3,(H2,15,20)(H4,14,16,17,18,21)/p+1/fC13H26N7O2/h16-18H,14-15H2/q+1

InChI_3D 1S/C13H26N7O2/c1-2-3-4-5-8-17-13(21)18-11(14)16-9-6-7-10-19-20-12(15)22-10/h16H,2-9,14H2,1H3,(H2,15,20)(H2,17,18,21)/b16-11-

AuxInfo 1/1/N:5,7,9,10,11,8,6,12,13,1,3,2,4,17,16,20,19,18,14,15,21,22/F:m/rA:48nCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s9;s10;s11;s8;d1;d2s14;s2;s3;s3s4;s4s12;w3s13;d4;s1s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s19;s20;/rC:;-1.6198,0,0;4.5482,.5606,0;6.2419,.1981,0;11.6466,-3.5153,0;.9515,.3077,0;10.9044,-2.8451,0;1.903,.6154,0;10.1622,-2.1749,0;9.42,-1.5048,0;8.6778,-.8346,0;7.9356,-.1644,0;2.8545,.9231,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;4.3389,-.4173,0;5.4996,.8682,0;7.1933,.5058,0;3.806,1.2307,0;6.0326,-.7798,0;-.8125,.5908,0;11.9817,-3.1442,0;11.3115,-3.8864,0;12.0177,-3.8504,0;.7976,.7834,0;1.1053,-.1681,0;10.5693,-3.2162,0;11.2395,-2.474,0;1.7491,1.0911,0;2.0568,.1396,0;9.8271,-2.546,0;10.4973,-1.8038,0;9.0849,-1.8759,0;9.755,-1.1337,0;8.3427,-1.2057,0;9.0128,-.4635,0;7.6005,-.5355,0;8.2706,.2067,0;2.7006,1.3988,0;3.0083,.4473,0;-2.9424,-.0261,0;-2.6751,.7977,0;3.8631,-.5711,0;4.71,-.7524,0;5.6043,1.3572,0;7.298,.9947,0;3.9106,1.7197,0;

Duplicates CHEMBL5186770_m2_p0_t1;CHEMBL5186770_m2_p7_t0;CHEMBL5186770_m2_p7_t1;CHEMBL5222043_p0_t1;CHEMBL5222043_p7_t0;CHEMBL5222043_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t1.sdf

Formula	C₁₃H₂₆N₇O₂
MW	312.39
InChIKey	ONVSJLPIADFJKR-MWIQYFRTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	3.0561
PSA	155.94
MR	85.2859
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.02726
PM7_Total_Energy_ev	-3835.83187
PM7_Electronic_Energy_ev	-29939.068
PM7_Dipole_Debye	11.41219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.598
PM7_LUMO_Energy_ev	-3.681
PM7_COSMO_Area_square_ang	349.77
PM7_COSMO_Volue_cubic_ang	386.28
PM7_Electron_Affinity_ev	3.681
PM7_Ionization_Energy_ev	12.598
PM7_Energy_Gap_ev	8.917
PM7_Global_Hardness_ev	4.4585
PM7_Global_Softness_ev	0.224290680722216
PM7_Chemical_Potential_ev	-8.1395
PM7_Electronigativity_ev	8.1395
PM7_Back_Donation_Energy_ev	-1.114625
PM7_Electrophilicity_ev	7.429792559156667
OPENEYE_Name	(~{Z})-[amino-(hexylcarbamoylamino)methylene]-[3-(5-amino-1,3,4-oxadiazol-2-yl)propyl]ammonium
SMILES	c1(nnc(o1)N)CCC[NH+]=C(N)NC(=O)NCCCCCC
Canonical_SMILES	CCCCCCNC(=O)N/C(=[NH]CCCc1nnc(o1)N)/N
InChI	1/C13H25N7O2/c1-2-3-4-5-8-17-13(21)18-11(14)16-9-6-7-10-19-20-12(15)22-10/h2-9H2,1H3,(H2,15,20)(H4,14,16,17,18,21)/p+1/fC13H26N7O2/h16-18H,14-15H2/q+1
InChI_3D	1S/C13H26N7O2/c1-2-3-4-5-8-17-13(21)18-11(14)16-9-6-7-10-19-20-12(15)22-10/h16H,2-9,14H2,1H3,(H2,15,20)(H2,17,18,21)/b16-11-
AuxInfo	1/1/N:5,7,9,10,11,8,6,12,13,1,3,2,4,17,16,20,19,18,14,15,21,22/F:m/rA:48nCCCCCCCCCCCCCNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s9;s10;s11;s8;d1;d2s14;s2;s3;s3s4;s4s12;w3s13;d4;s1s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s17;s18;s19;s20;/rC:;-1.6198,0,0;4.5482,.5606,0;6.2419,.1981,0;11.6466,-3.5153,0;.9515,.3077,0;10.9044,-2.8451,0;1.903,.6154,0;10.1622,-2.1749,0;9.42,-1.5048,0;8.6778,-.8346,0;7.9356,-.1644,0;2.8545,.9231,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.571,.3086,0;4.3389,-.4173,0;5.4996,.8682,0;7.1933,.5058,0;3.806,1.2307,0;6.0326,-.7798,0;-.8125,.5908,0;11.9817,-3.1442,0;11.3115,-3.8864,0;12.0177,-3.8504,0;.7976,.7834,0;1.1053,-.1681,0;10.5693,-3.2162,0;11.2395,-2.474,0;1.7491,1.0911,0;2.0568,.1396,0;9.8271,-2.546,0;10.4973,-1.8038,0;9.0849,-1.8759,0;9.755,-1.1337,0;8.3427,-1.2057,0;9.0128,-.4635,0;7.6005,-.5355,0;8.2706,.2067,0;2.7006,1.3988,0;3.0083,.4473,0;-2.9424,-.0261,0;-2.6751,.7977,0;3.8631,-.5711,0;4.71,-.7524,0;5.6043,1.3572,0;7.298,.9947,0;3.9106,1.7197,0;
Duplicates	CHEMBL5186770_m2_p0_t1;CHEMBL5186770_m2_p7_t0;CHEMBL5186770_m2_p7_t1;CHEMBL5222043_p0_t1;CHEMBL5222043_p7_t0;CHEMBL5222043_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t1.sdf