CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193879_p0 (107204)

Formula C₁₇H₂₆N₄O₂

MW 318.42

InChIKey JNLXTCQXMDMAOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 1.9232

PSA 53.76

MR 99.591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.44289

PM7_Total_Energy_ev -3772.97256

PM7_Electronic_Energy_ev -30318.79168

PM7_Dipole_Debye 3.4793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.293

PM7_LUMO_Energy_ev -0.187

PM7_COSMO_Area_square_ang 355.71

PM7_COSMO_Volue_cubic_ang 402.58

PM7_Electron_Affinity_ev 0.187

PM7_Ionization_Energy_ev 8.293

PM7_Energy_Gap_ev 8.106

PM7_Global_Hardness_ev 4.053

PM7_Global_Softness_ev 0.2467308166790032

PM7_Chemical_Potential_ev -4.24

PM7_Electronigativity_ev 4.24

PM7_Back_Donation_Energy_ev -1.01325

PM7_Electrophilicity_ev 2.217813964964224

OPENEYE_Name 1-(2-ethoxyethyl)-2-[(1~{R},4~{S})-4-methyl-1,4-diazepan-1-yl]benzimidazol-5-ol

SMILES c1cc(cc2c1n(c(n2)N3CCCN(CC3)C)CCOCC)O

Canonical_SMILES CCOCCn1c(nc2c1ccc(c2)O)N1CCCN(CC1)C

InChI 1/C17H26N4O2/c1-3-23-12-11-21-16-6-5-14(22)13-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3

InChI_3D 1S/C17H26N4O2/c1-3-23-12-11-21-16-6-5-14(22)13-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3

AuxInfo 1/0/N:13,14,16,8,2,1,10,9,12,11,15,17,3,6,4,5,7,18,21,20,19,22,23/rA:49cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;s8;;s11;;;;s13;s15;s4d7;s5s7s15;s7s9s11;s10s12s14;s6;s16s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;5.7019,.623,0;4.7208,.3969,0;6.4899,.0023,0;4.7239,-1.4102,0;5.7054,-1.6318,0;4.4708,5.7795,0;7.3904,-1.4329,0;3.2346,1.9753,0;4.1618,4.8285,0;3.5437,2.9264,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;6.4886,-1.0007,0;-.8653,-1.507,0;3.8527,3.8774,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.4834,1.0728,0;6.0913,.9366,0;4.2333,.5082,0;4.7202,.8969,0;6.7052,.4536,0;6.9775,-.1084,0;4.7248,-1.9102,0;4.2366,-1.5222,0;6.0977,-1.942,0;5.49,-2.083,0;4.9464,5.625,0;3.9953,5.934,0;4.6254,6.255,0;7.6065,-.982,0;7.1743,-1.8838,0;7.8413,-1.6489,0;2.7591,2.1299,0;3.7102,1.8208,0;3.6863,4.983,0;4.6373,4.6739,0;4.0192,2.7719,0;3.0682,3.0809,0;-.8646,-2.007,0;

Duplicates ChEBI193879_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p0.sdf

Formula	C₁₇H₂₆N₄O₂
MW	318.42
InChIKey	JNLXTCQXMDMAOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	1.9232
PSA	53.76
MR	99.591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.44289
PM7_Total_Energy_ev	-3772.97256
PM7_Electronic_Energy_ev	-30318.79168
PM7_Dipole_Debye	3.4793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.293
PM7_LUMO_Energy_ev	-0.187
PM7_COSMO_Area_square_ang	355.71
PM7_COSMO_Volue_cubic_ang	402.58
PM7_Electron_Affinity_ev	0.187
PM7_Ionization_Energy_ev	8.293
PM7_Energy_Gap_ev	8.106
PM7_Global_Hardness_ev	4.053
PM7_Global_Softness_ev	0.2467308166790032
PM7_Chemical_Potential_ev	-4.24
PM7_Electronigativity_ev	4.24
PM7_Back_Donation_Energy_ev	-1.01325
PM7_Electrophilicity_ev	2.217813964964224
OPENEYE_Name	1-(2-ethoxyethyl)-2-[(1~{R},4~{S})-4-methyl-1,4-diazepan-1-yl]benzimidazol-5-ol
SMILES	c1cc(cc2c1n(c(n2)N3CCCN(CC3)C)CCOCC)O
Canonical_SMILES	CCOCCn1c(nc2c1ccc(c2)O)N1CCCN(CC1)C
InChI	1/C17H26N4O2/c1-3-23-12-11-21-16-6-5-14(22)13-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3
InChI_3D	1S/C17H26N4O2/c1-3-23-12-11-21-16-6-5-14(22)13-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3
AuxInfo	1/0/N:13,14,16,8,2,1,10,9,12,11,15,17,3,6,4,5,7,18,21,20,19,22,23/rA:49cCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;s8;;s11;;;;s13;s15;s4d7;s5s7s15;s7s9s11;s10s12s14;s6;s16s17;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:.868,.5079,0;;.868,-1.5037,0;1.736,-1.0071,0;1.736,0,0;0,-1.0058,0;3.2858,-.5036,0;5.7019,.623,0;4.7208,.3969,0;6.4899,.0023,0;4.7239,-1.4102,0;5.7054,-1.6318,0;4.4708,5.7795,0;7.3904,-1.4329,0;3.2346,1.9753,0;4.1618,4.8285,0;3.5437,2.9264,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;6.4886,-1.0007,0;-.8653,-1.507,0;3.8527,3.8774,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.4834,1.0728,0;6.0913,.9366,0;4.2333,.5082,0;4.7202,.8969,0;6.7052,.4536,0;6.9775,-.1084,0;4.7248,-1.9102,0;4.2366,-1.5222,0;6.0977,-1.942,0;5.49,-2.083,0;4.9464,5.625,0;3.9953,5.934,0;4.6254,6.255,0;7.6065,-.982,0;7.1743,-1.8838,0;7.8413,-1.6489,0;2.7591,2.1299,0;3.7102,1.8208,0;3.6863,4.983,0;4.6373,4.6739,0;4.0192,2.7719,0;3.0682,3.0809,0;-.8646,-2.007,0;
Duplicates	ChEBI193879_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p0.sdf