CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193880_p7 (107207)

Formula C₁₇H₂₇N₄O₂

MW 319.43

InChIKey YDYQGSLFCJVMNN-ZZVRNHHQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.1374

PSA 54.96

MR 100.554

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.90757

PM7_Total_Energy_ev -3780.54231

PM7_Electronic_Energy_ev -31587.93689

PM7_Dipole_Debye 15.42735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.766

PM7_LUMO_Energy_ev -3.51

PM7_COSMO_Area_square_ang 344.3

PM7_COSMO_Volue_cubic_ang 403.23

PM7_Electron_Affinity_ev 3.51

PM7_Ionization_Energy_ev 10.766

PM7_Energy_Gap_ev 7.256

PM7_Global_Hardness_ev 3.628

PM7_Global_Softness_ev 0.2756339581036384

PM7_Chemical_Potential_ev -7.138

PM7_Electronigativity_ev 7.138

PM7_Back_Donation_Energy_ev -0.907

PM7_Electrophilicity_ev 7.021918963616318

OPENEYE_Name 3-(2-ethoxyethyl)-2-[(1~{R},4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]benzimidazol-5-ol

SMILES c1cc(cc2c1nc(n2CCOCC)N3CCC[NH+](CC3)C)O

Canonical_SMILES CCOCCn1c(nc2c1cc(O)cc2)N1CCC[N@@H+](CC1)C

InChI 1/C17H26N4O2/c1-3-23-12-11-21-16-13-14(22)5-6-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3/p+1/fC17H27N4O2/h19H/q+1

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

AuxInfo 1/1/N:13,14,16,8,2,1,10,9,12,11,15,17,3,6,4,5,7,18,21,20,19,22,23/F:m/rA:50cCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;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;s21;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;6.4519,1.6289,0;5.4708,1.4028,0;7.2399,1.0082,0;5.4739,-.4043,0;6.4554,-.626,0;4.239,6.072,0;8.9444,.396,0;3.0028,2.2678,0;3.93,5.121,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;5.0358,.5023,0;7.2386,.0051,0;-.8675,1.5033,0;3.6209,4.1699,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.2334,2.0786,0;6.8413,1.9425,0;4.9833,1.5141,0;5.4702,1.9028,0;7.4552,1.4594,0;7.7275,.8975,0;5.4748,-.9043,0;4.9866,-.5164,0;6.8477,-.9361,0;6.24,-1.0772,0;3.7635,6.2266,0;4.7146,5.9175,0;4.3936,6.5476,0;8.8327,.8834,0;9.0561,-.0914,0;9.4318,.5077,0;3.4784,2.1133,0;2.5273,2.4224,0;4.4055,4.9665,0;3.4545,5.2755,0;2.8364,3.3734,0;3.7874,3.0644,0;-1.2998,1.252,0;7.4569,-.4447,0;

Duplicates ChEBI193880_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193880_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193880_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193880_p7.sdf

Formula	C₁₇H₂₇N₄O₂
MW	319.43
InChIKey	YDYQGSLFCJVMNN-ZZVRNHHQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.1374
PSA	54.96
MR	100.554
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.90757
PM7_Total_Energy_ev	-3780.54231
PM7_Electronic_Energy_ev	-31587.93689
PM7_Dipole_Debye	15.42735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.766
PM7_LUMO_Energy_ev	-3.51
PM7_COSMO_Area_square_ang	344.3
PM7_COSMO_Volue_cubic_ang	403.23
PM7_Electron_Affinity_ev	3.51
PM7_Ionization_Energy_ev	10.766
PM7_Energy_Gap_ev	7.256
PM7_Global_Hardness_ev	3.628
PM7_Global_Softness_ev	0.2756339581036384
PM7_Chemical_Potential_ev	-7.138
PM7_Electronigativity_ev	7.138
PM7_Back_Donation_Energy_ev	-0.907
PM7_Electrophilicity_ev	7.021918963616318
OPENEYE_Name	3-(2-ethoxyethyl)-2-[(1~{R},4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]benzimidazol-5-ol
SMILES	c1cc(cc2c1nc(n2CCOCC)N3CCC[NH+](CC3)C)O
Canonical_SMILES	CCOCCn1c(nc2c1cc(O)cc2)N1CCC[N@@H+](CC1)C
InChI	1/C17H26N4O2/c1-3-23-12-11-21-16-13-14(22)5-6-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3/p+1/fC17H27N4O2/h19H/q+1
InChI_3D	1S/C17H26N4O2/c1-3-23-12-11-21-16-13-14(22)5-6-15(16)18-17(21)20-8-4-7-19(2)9-10-20/h5-6,13,22H,3-4,7-12H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,16,8,2,1,10,9,12,11,15,17,3,6,4,5,7,18,21,20,19,22,23/F:m/rA:50cCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;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;s21;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;3.2858,.5022,0;6.4519,1.6289,0;5.4708,1.4028,0;7.2399,1.0082,0;5.4739,-.4043,0;6.4554,-.626,0;4.239,6.072,0;8.9444,.396,0;3.0028,2.2678,0;3.93,5.121,0;3.3119,3.2189,0;2.6938,-.3126,0;2.6938,1.3168,0;5.0358,.5023,0;7.2386,.0051,0;-.8675,1.5033,0;3.6209,4.1699,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;6.2334,2.0786,0;6.8413,1.9425,0;4.9833,1.5141,0;5.4702,1.9028,0;7.4552,1.4594,0;7.7275,.8975,0;5.4748,-.9043,0;4.9866,-.5164,0;6.8477,-.9361,0;6.24,-1.0772,0;3.7635,6.2266,0;4.7146,5.9175,0;4.3936,6.5476,0;8.8327,.8834,0;9.0561,-.0914,0;9.4318,.5077,0;3.4784,2.1133,0;2.5273,2.4224,0;4.4055,4.9665,0;3.4545,5.2755,0;2.8364,3.3734,0;3.7874,3.0644,0;-1.2998,1.252,0;7.4569,-.4447,0;
Duplicates	ChEBI193880_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193880_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193880_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193880_p7.sdf