CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193879_p7 (107205)

Formula C₁₇H₂₇N₄O₂

MW 319.43

InChIKey JNLXTCQXMDMAOC-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 113.58635

PM7_Total_Energy_ev -3780.51192

PM7_Electronic_Energy_ev -31583.02039

PM7_Dipole_Debye 13.60703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.795

PM7_LUMO_Energy_ev -3.484

PM7_COSMO_Area_square_ang 344.1

PM7_COSMO_Volue_cubic_ang 403.49

PM7_Electron_Affinity_ev 3.484

PM7_Ionization_Energy_ev 10.795

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -7.1395

PM7_Electronigativity_ev 7.1395

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 6.972023013267679

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

SMILES c1cc(cc2c1n(c(n2)N3CCC[NH+](CC3)C)CCOCC)O

Canonical_SMILES CCOCCn1c(nc2c1ccc(c2)O)N1CCC[N@@H+](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/p+1/fC17H27N4O2/h19H/q+1

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/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;;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;s21;/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;6.4519,.6231,0;5.4708,.397,0;7.2399,.0024,0;5.4739,-1.4101,0;6.4554,-1.6318,0;4.2391,5.0662,0;8.9444,-.6098,0;3.0029,1.262,0;3.93,4.1152,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;5.0358,-.5035,0;7.2386,-1.0007,0;-.8653,-1.507,0;3.621,3.1641,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;6.2334,1.0728,0;6.8413,.9367,0;4.9833,.5083,0;5.4702,.897,0;7.4552,.4536,0;7.7275,-.1083,0;5.4748,-1.9101,0;4.9866,-1.5222,0;6.8477,-1.9419,0;6.24,-2.083,0;4.7146,4.9117,0;3.7635,5.2208,0;4.3936,5.5418,0;8.8327,-.1224,0;9.0561,-1.0972,0;9.4318,-.4981,0;2.5273,1.4166,0;3.4784,1.1075,0;3.4545,4.2697,0;4.4055,3.9607,0;3.7874,2.0586,0;2.8364,2.3676,0;-.8646,-2.007,0;7.4569,-1.4505,0;

Duplicates ChEBI193879_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p7.sdf

Formula	C₁₇H₂₇N₄O₂
MW	319.43
InChIKey	JNLXTCQXMDMAOC-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	113.58635
PM7_Total_Energy_ev	-3780.51192
PM7_Electronic_Energy_ev	-31583.02039
PM7_Dipole_Debye	13.60703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.795
PM7_LUMO_Energy_ev	-3.484
PM7_COSMO_Area_square_ang	344.1
PM7_COSMO_Volue_cubic_ang	403.49
PM7_Electron_Affinity_ev	3.484
PM7_Ionization_Energy_ev	10.795
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-7.1395
PM7_Electronigativity_ev	7.1395
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	6.972023013267679
OPENEYE_Name	1-(2-ethoxyethyl)-2-[(1~{R},4~{S})-4-methyl-1,4-diazepan-4-ium-1-yl]benzimidazol-5-ol
SMILES	c1cc(cc2c1n(c(n2)N3CCC[NH+](CC3)C)CCOCC)O
Canonical_SMILES	CCOCCn1c(nc2c1ccc(c2)O)N1CCC[N@@H+](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/p+1/fC17H27N4O2/h19H/q+1
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/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;;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;s21;/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;6.4519,.6231,0;5.4708,.397,0;7.2399,.0024,0;5.4739,-1.4101,0;6.4554,-1.6318,0;4.2391,5.0662,0;8.9444,-.6098,0;3.0029,1.262,0;3.93,4.1152,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;5.0358,-.5035,0;7.2386,-1.0007,0;-.8653,-1.507,0;3.621,3.1641,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;6.2334,1.0728,0;6.8413,.9367,0;4.9833,.5083,0;5.4702,.897,0;7.4552,.4536,0;7.7275,-.1083,0;5.4748,-1.9101,0;4.9866,-1.5222,0;6.8477,-1.9419,0;6.24,-2.083,0;4.7146,4.9117,0;3.7635,5.2208,0;4.3936,5.5418,0;8.8327,-.1224,0;9.0561,-1.0972,0;9.4318,-.4981,0;2.5273,1.4166,0;3.4784,1.1075,0;3.4545,4.2697,0;4.4055,3.9607,0;3.7874,2.0586,0;2.8364,2.3676,0;-.8646,-2.007,0;7.4569,-1.4505,0;
Duplicates	ChEBI193879_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193879_p7.sdf