CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3333_p0 (1181)

Formula C₂₂H₂₆N₄

MW 346.47

InChIKey XSYCDVWYEVUDKQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.1884

PSA 30.54

MR 118.957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.1982

PM7_Total_Energy_ev -3797.22329

PM7_Electronic_Energy_ev -36978.88756

PM7_Dipole_Debye 0.63135

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.871

PM7_LUMO_Energy_ev 0.564

PM7_COSMO_Area_square_ang 327.24

PM7_COSMO_Volue_cubic_ang 421.78

PM7_Electron_Affinity_ev -0.564

PM7_Ionization_Energy_ev 7.871

PM7_Energy_Gap_ev 8.435

PM7_Global_Hardness_ev 4.2175

PM7_Global_Softness_ev 0.23710729104919975

PM7_Chemical_Potential_ev -3.6535

PM7_Electronigativity_ev 3.6535

PM7_Back_Donation_Energy_ev -1.054375

PM7_Electrophilicity_ev 1.5824614404267932

OPENEYE_Name (1~{S},2~{R},10~{S},11~{R},21~{R},24~{R})-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.3^{2,10}.0^{1,10}.0^{4,9}.0^{13,18}]tetracosa-4,6,8,13,15,17-hexaene

SMILES c1ccc2c(c1)C34CCN(C(C35c6ccccc6NC4N(CC5)C)N2)C

Canonical_SMILES CN1CC[C@]23[C@]4([C@@H]1Nc1c3cccc1)CCN([C@H]2Nc1c4cccc1)C

InChI 1/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3

InChI_3D 1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1

AuxInfo 1/0/N:21,22,2,1,3,4,6,5,7,8,13,14,15,16,10,9,11,12,18,17,20,19,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s9s13s17;s10s14s18s19;;;s11s18;s12s17;s15s18s21;s16s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;4.7581,-.8191,0;-.5,-.866,0;5.7429,-.9927,0;1,0,0;4.4161,.1206,0;0,-1.7321,0;6.3857,-.2267,0;1.5,-.866,0;5.0589,.8867,0;1,-1.7321,0;6.0437,.713,0;2,0,0;4.0758,1.593,0;2.866,.5,0;4.4985,2.4993,0;6.3445,2.4187,0;3.7321,2,0;2.5,-.866,0;4.7169,1.8264,0;5.2476,.125,0;5.4818,3.8404,0;3.39,2.9397,0;6.6865,1.4791,0;3.7321,1,0;5.4381,2.8414,0;-.25,.433,0;4.4367,-1.2021,0;-1,-.866,0;5.9139,-1.4626,0;1.25,.433,0;3.9237,.2074,0;-.25,-2.1651,0;6.8781,-.3135,0;1.75,.433,0;1.567,-.25,0;3.6663,1.3062,0;3.6928,1.9144,0;2.616,.933,0;3.116,.067,0;4.0061,2.5862,0;4.4549,2.9974,0;6.7131,2.7565,0;3.2396,1.9132,0;5.4976,.558,0;5.6806,-.125,0;4.9976,-.308,0;4.9822,3.8622,0;5.9813,3.8186,0;5.5036,4.3399,0;2.8976,3.0265,0;7.1789,1.3922,0;

Duplicates ChEBI3333_p0;ChEBI95133_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p0.sdf

Formula	C₂₂H₂₆N₄
MW	346.47
InChIKey	XSYCDVWYEVUDKQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.1884
PSA	30.54
MR	118.957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.1982
PM7_Total_Energy_ev	-3797.22329
PM7_Electronic_Energy_ev	-36978.88756
PM7_Dipole_Debye	0.63135
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.871
PM7_LUMO_Energy_ev	0.564
PM7_COSMO_Area_square_ang	327.24
PM7_COSMO_Volue_cubic_ang	421.78
PM7_Electron_Affinity_ev	-0.564
PM7_Ionization_Energy_ev	7.871
PM7_Energy_Gap_ev	8.435
PM7_Global_Hardness_ev	4.2175
PM7_Global_Softness_ev	0.23710729104919975
PM7_Chemical_Potential_ev	-3.6535
PM7_Electronigativity_ev	3.6535
PM7_Back_Donation_Energy_ev	-1.054375
PM7_Electrophilicity_ev	1.5824614404267932
OPENEYE_Name	(1~{S},2~{R},10~{S},11~{R},21~{R},24~{R})-21,24-dimethyl-3,12,21,24-tetrazahexacyclo[9.7.3.3^{2,10}.0^{1,10}.0^{4,9}.0^{13,18}]tetracosa-4,6,8,13,15,17-hexaene
SMILES	c1ccc2c(c1)C34CCN(C(C35c6ccccc6NC4N(CC5)C)N2)C
Canonical_SMILES	CN1CC[C@]23[C@]4([C@@H]1Nc1c3cccc1)CCN([C@H]2Nc1c4cccc1)C
InChI	1/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3
InChI_3D	1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1
AuxInfo	1/0/N:21,22,2,1,3,4,6,5,7,8,13,14,15,16,10,9,11,12,18,17,20,19,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;s13;s14;;;s9s13s17;s10s14s18s19;;;s11s18;s12s17;s15s18s21;s16s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;/rC:;4.7581,-.8191,0;-.5,-.866,0;5.7429,-.9927,0;1,0,0;4.4161,.1206,0;0,-1.7321,0;6.3857,-.2267,0;1.5,-.866,0;5.0589,.8867,0;1,-1.7321,0;6.0437,.713,0;2,0,0;4.0758,1.593,0;2.866,.5,0;4.4985,2.4993,0;6.3445,2.4187,0;3.7321,2,0;2.5,-.866,0;4.7169,1.8264,0;5.2476,.125,0;5.4818,3.8404,0;3.39,2.9397,0;6.6865,1.4791,0;3.7321,1,0;5.4381,2.8414,0;-.25,.433,0;4.4367,-1.2021,0;-1,-.866,0;5.9139,-1.4626,0;1.25,.433,0;3.9237,.2074,0;-.25,-2.1651,0;6.8781,-.3135,0;1.75,.433,0;1.567,-.25,0;3.6663,1.3062,0;3.6928,1.9144,0;2.616,.933,0;3.116,.067,0;4.0061,2.5862,0;4.4549,2.9974,0;6.7131,2.7565,0;3.2396,1.9132,0;5.4976,.558,0;5.6806,-.125,0;4.9976,-.308,0;4.9822,3.8622,0;5.9813,3.8186,0;5.5036,4.3399,0;2.8976,3.0265,0;7.1789,1.3922,0;
Duplicates	ChEBI3333_p0;ChEBI95133_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p0.sdf