CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186770_m2_p0_t0 (2528641)

Formula C₁₃H₂₅N₇O₂

MW 311.39

InChIKey ONVSJLPIADFJKR-XQMXGCQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP 2.8419

PSA 144.45

MR 84.3232

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.41609

PM7_Total_Energy_ev -3828.04339

PM7_Electronic_Energy_ev -30037.82759

PM7_Dipole_Debye 3.52053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev 0.575

PM7_COSMO_Area_square_ang 330.27

PM7_COSMO_Volue_cubic_ang 400.87

PM7_Electron_Affinity_ev -0.575

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 9.585

PM7_Global_Hardness_ev 4.7925

PM7_Global_Softness_ev 0.20865936358894105

PM7_Chemical_Potential_ev -4.2175

PM7_Electronigativity_ev 4.2175

PM7_Back_Donation_Energy_ev -1.198125

PM7_Electrophilicity_ev 1.8557440010432968

OPENEYE_Name (1~{E})-1-[amino-[3-(5-amino-1,3,4-oxadiazol-2-yl)propylamino]methylene]-3-hexyl-urea

SMILES c1(nnc(o1)N)CCCNC(=NC(=O)NCCCCCC)N

Canonical_SMILES CCCCCCNC(=O)/N=C(/NCCCc1nnc(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)/f/h16-17H,14-15H2

InChI_3D 1S/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)

AuxInfo 1/1/N:5,7,9,10,11,8,6,13,12,1,3,2,4,18,17,19,20,16,14,15,21,22/F:m/rA:47nCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s9;s10;s8;s11;d1;d2s14;w3s4;s2;s3;s3s12;s4s13;d4;s1s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s18;s19;s20;/rC:;-1.6198,0,0;4.5482,.5606,0;5.0811,-1.0875,0;9.325,-6.0863,0;.9515,.3077,0;8.5828,-5.4162,0;1.903,.6154,0;7.8406,-4.746,0;7.0984,-4.0758,0;6.3562,-3.4057,0;2.8545,.9231,0;5.614,-2.7355,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.3389,-.4173,0;-2.571,.3086,0;5.4997,.8682,0;3.806,1.2307,0;4.8718,-2.0653,0;6.0326,-.7798,0;-.8125,.5908,0;8.99,-6.4575,0;9.6601,-5.7152,0;9.6961,-6.4214,0;1.1053,-.1681,0;.7976,.7834,0;8.9179,-5.0451,0;8.2477,-5.7873,0;2.0568,.1396,0;1.7491,1.0911,0;8.1757,-4.3749,0;7.5055,-5.1171,0;7.4335,-3.7047,0;6.7633,-4.4469,0;6.6913,-3.0346,0;6.0211,-3.7768,0;3.0083,.4473,0;2.7006,1.3988,0;5.9491,-2.3644,0;5.2789,-3.1066,0;-2.9424,-.0261,0;-2.6751,.7977,0;5.8708,.5332,0;5.6043,1.3572,0;3.9106,1.7197,0;4.3961,-2.2192,0;

Duplicates CHEMBL5186770_m2_p0_t0;CHEMBL5222043_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t0.sdf

Formula	C₁₃H₂₅N₇O₂
MW	311.39
InChIKey	ONVSJLPIADFJKR-XQMXGCQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	2.8419
PSA	144.45
MR	84.3232
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.41609
PM7_Total_Energy_ev	-3828.04339
PM7_Electronic_Energy_ev	-30037.82759
PM7_Dipole_Debye	3.52053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	0.575
PM7_COSMO_Area_square_ang	330.27
PM7_COSMO_Volue_cubic_ang	400.87
PM7_Electron_Affinity_ev	-0.575
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	9.585
PM7_Global_Hardness_ev	4.7925
PM7_Global_Softness_ev	0.20865936358894105
PM7_Chemical_Potential_ev	-4.2175
PM7_Electronigativity_ev	4.2175
PM7_Back_Donation_Energy_ev	-1.198125
PM7_Electrophilicity_ev	1.8557440010432968
OPENEYE_Name	(1~{E})-1-[amino-[3-(5-amino-1,3,4-oxadiazol-2-yl)propylamino]methylene]-3-hexyl-urea
SMILES	c1(nnc(o1)N)CCCNC(=NC(=O)NCCCCCC)N
Canonical_SMILES	CCCCCCNC(=O)/N=C(/NCCCc1nnc(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)/f/h16-17H,14-15H2
InChI_3D	1S/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)
AuxInfo	1/1/N:5,7,9,10,11,8,6,13,12,1,3,2,4,18,17,19,20,16,14,15,21,22/F:m/rA:47nCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5;s6;s7;s9;s10;s8;s11;d1;d2s14;w3s4;s2;s3;s3s12;s4s13;d4;s1s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s17;s18;s18;s19;s20;/rC:;-1.6198,0,0;4.5482,.5606,0;5.0811,-1.0875,0;9.325,-6.0863,0;.9515,.3077,0;8.5828,-5.4162,0;1.903,.6154,0;7.8406,-4.746,0;7.0984,-4.0758,0;6.3562,-3.4057,0;2.8545,.9231,0;5.614,-2.7355,0;-.3118,-.9518,0;-1.3133,-.9518,0;4.3389,-.4173,0;-2.571,.3086,0;5.4997,.8682,0;3.806,1.2307,0;4.8718,-2.0653,0;6.0326,-.7798,0;-.8125,.5908,0;8.99,-6.4575,0;9.6601,-5.7152,0;9.6961,-6.4214,0;1.1053,-.1681,0;.7976,.7834,0;8.9179,-5.0451,0;8.2477,-5.7873,0;2.0568,.1396,0;1.7491,1.0911,0;8.1757,-4.3749,0;7.5055,-5.1171,0;7.4335,-3.7047,0;6.7633,-4.4469,0;6.6913,-3.0346,0;6.0211,-3.7768,0;3.0083,.4473,0;2.7006,1.3988,0;5.9491,-2.3644,0;5.2789,-3.1066,0;-2.9424,-.0261,0;-2.6751,.7977,0;5.8708,.5332,0;5.6043,1.3572,0;3.9106,1.7197,0;4.3961,-2.2192,0;
Duplicates	CHEMBL5186770_m2_p0_t0;CHEMBL5222043_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186770_m2_p0_t0.sdf