CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182315 (97490)

Formula C₁₅H₂₄N₈O₂

MW 348.41

InChIKey BPXOORRQZMHRRU-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.03

logP 0.1847

PSA 100.32

MR 94.4634

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.01749

PM7_Total_Energy_ev -4245.19449

PM7_Electronic_Energy_ev -36265.80229

PM7_Dipole_Debye 1.43482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.409

PM7_LUMO_Energy_ev -0.006

PM7_COSMO_Area_square_ang 344.63

PM7_COSMO_Volue_cubic_ang 427.44

PM7_Electron_Affinity_ev 0.006

PM7_Ionization_Energy_ev 8.409

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -4.2075

PM7_Electronigativity_ev 4.2075

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 2.1067542841842197

OPENEYE_Name ~{N},3-dimethyl-5-[methyl-[[methyl-[1-methyl-5-(methylcarbamoyl)imidazol-4-yl]amino]methyl]amino]imidazole-4-carboxamide

SMILES c1nc(c(n1C)C(=O)NC)N(C)CN(c2c(n(cn2)C)C(=O)NC)C

Canonical_SMILES CNC(=O)c1n(C)cnc1N(CN(c1ncn(c1C(=O)NC)C)C)C

InChI 1/C15H24N8O2/c1-16-14(24)10-12(18-7-20(10)3)22(5)9-23(6)13-11(15(25)17-2)21(4)8-19-13/h7-8H,9H2,1-6H3,(H,16,24)(H,17,25)/f/h16-17H

InChI_3D 1S/C15H24N8O2/c1-16-14(24)10-12(18-7-20(10)3)22(5)9-23(6)13-11(15(25)17-2)21(4)8-19-13/h7-8H,9H2,1-6H3,(H,16,24)(H,17,25)

AuxInfo 1/1/N:11,12,9,10,13,14,1,2,15,3,4,5,6,7,8,20,21,16,17,18,19,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/gE:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;;;;;;;;d1s5;d2s6;s1s3s9;s2s4s10;s7s11;s8s12;s5s13s15;s6s14s15;d7;d8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s20;s21;/rC:1.6196,0,0;-1.3733,-5.3484,0;;.2463,-5.3484,0;.3065,-.9519,0;-.0602,-4.3965,0;-1.6646,.5401,0;1.9109,-5.8886,0;.8057,1.5907,0;-.5593,-6.9391,0;-2.824,1.8269,0;3.0704,-7.1753,0;-1.2767,-1.6543,0;1.5231,-3.6942,0;.1232,-2.6742,0;1.3079,-.9519,0;-1.0616,-4.3965,0;.8072,.5907,0;-.5609,-5.9391,0;-1.8728,1.5182,0;2.1192,-6.8666,0;-.2824,-1.7601,0;.5287,-3.5883,0;-2.4074,-.1293,0;2.6538,-5.2192,0;2.0953,.1539,0;-1.849,-5.5023,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-1.0593,-6.9399,0;-.0593,-6.9384,0;-.5586,-7.4391,0;-2.6697,2.3024,0;-2.9783,1.3513,0;-3.2996,1.9812,0;2.916,-7.6509,0;3.2247,-6.6997,0;3.5459,-7.3296,0;-1.2238,-1.1571,0;-1.3297,-2.1515,0;-1.7739,-1.6014,0;1.576,-3.197,0;1.4701,-4.1913,0;2.0203,-3.7471,0;-.3339,-2.877,0;.5802,-2.4715,0;-1.5014,1.8529,0;1.7477,-7.2014,0;

Duplicates ChEBI182315

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182315.sdf

Formula	C₁₅H₂₄N₈O₂
MW	348.41
InChIKey	BPXOORRQZMHRRU-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.03
logP	0.1847
PSA	100.32
MR	94.4634
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.01749
PM7_Total_Energy_ev	-4245.19449
PM7_Electronic_Energy_ev	-36265.80229
PM7_Dipole_Debye	1.43482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.409
PM7_LUMO_Energy_ev	-0.006
PM7_COSMO_Area_square_ang	344.63
PM7_COSMO_Volue_cubic_ang	427.44
PM7_Electron_Affinity_ev	0.006
PM7_Ionization_Energy_ev	8.409
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-4.2075
PM7_Electronigativity_ev	4.2075
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	2.1067542841842197
OPENEYE_Name	~{N},3-dimethyl-5-[methyl-[[methyl-[1-methyl-5-(methylcarbamoyl)imidazol-4-yl]amino]methyl]amino]imidazole-4-carboxamide
SMILES	c1nc(c(n1C)C(=O)NC)N(C)CN(c2c(n(cn2)C)C(=O)NC)C
Canonical_SMILES	CNC(=O)c1n(C)cnc1N(CN(c1ncn(c1C(=O)NC)C)C)C
InChI	1/C15H24N8O2/c1-16-14(24)10-12(18-7-20(10)3)22(5)9-23(6)13-11(15(25)17-2)21(4)8-19-13/h7-8H,9H2,1-6H3,(H,16,24)(H,17,25)/f/h16-17H
InChI_3D	1S/C15H24N8O2/c1-16-14(24)10-12(18-7-20(10)3)22(5)9-23(6)13-11(15(25)17-2)21(4)8-19-13/h7-8H,9H2,1-6H3,(H,16,24)(H,17,25)
AuxInfo	1/1/N:11,12,9,10,13,14,1,2,15,3,4,5,6,7,8,20,21,16,17,18,19,22,23,24,25/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/gE:(1,2)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;d4;s3;s4;;;;;;;;d1s5;d2s6;s1s3s9;s2s4s10;s7s11;s8s12;s5s13s15;s6s14s15;d7;d8;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s20;s21;/rC:1.6196,0,0;-1.3733,-5.3484,0;;.2463,-5.3484,0;.3065,-.9519,0;-.0602,-4.3965,0;-1.6646,.5401,0;1.9109,-5.8886,0;.8057,1.5907,0;-.5593,-6.9391,0;-2.824,1.8269,0;3.0704,-7.1753,0;-1.2767,-1.6543,0;1.5231,-3.6942,0;.1232,-2.6742,0;1.3079,-.9519,0;-1.0616,-4.3965,0;.8072,.5907,0;-.5609,-5.9391,0;-1.8728,1.5182,0;2.1192,-6.8666,0;-.2824,-1.7601,0;.5287,-3.5883,0;-2.4074,-.1293,0;2.6538,-5.2192,0;2.0953,.1539,0;-1.849,-5.5023,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;-1.0593,-6.9399,0;-.0593,-6.9384,0;-.5586,-7.4391,0;-2.6697,2.3024,0;-2.9783,1.3513,0;-3.2996,1.9812,0;2.916,-7.6509,0;3.2247,-6.6997,0;3.5459,-7.3296,0;-1.2238,-1.1571,0;-1.3297,-2.1515,0;-1.7739,-1.6014,0;1.576,-3.197,0;1.4701,-4.1913,0;2.0203,-3.7471,0;-.3339,-2.877,0;.5802,-2.4715,0;-1.5014,1.8529,0;1.7477,-7.2014,0;
Duplicates	ChEBI182315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182315.sdf