CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3333_p7 (1182)

Formula C₂₂H₂₈N₄

MW 348.49

InChIKey XSYCDVWYEVUDKQ-VHAKGUETNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.6168

PSA 32.94

MR 120.883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 410.42382

PM7_Total_Energy_ev -3809.13628

PM7_Electronic_Energy_ev -38007.15832

PM7_Dipole_Debye 11.2092

PM7_Point_Group C2

PM7_HOMO_Energy_ev -14.393

PM7_LUMO_Energy_ev -6.145

PM7_COSMO_Area_square_ang 328.82

PM7_COSMO_Volue_cubic_ang 429.43

PM7_Electron_Affinity_ev 6.145

PM7_Ionization_Energy_ev 14.393

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -10.269

PM7_Electronigativity_ev 10.269

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 12.78520380698351

OPENEYE_Name (1~{S},2~{R},10~{S},11~{R},21~{R},24~{R})-21,24-dimethyl-3,12-diaza-21,24-diazoniahexacyclo[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)C34CC[NH+](C(C35c6ccccc6NC4[NH+](CC5)C)N2)C

Canonical_SMILES C[N@@H+]1CC[C@]23[C@]4([C@@H]1Nc1c3cccc1)CC[N@H+]([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/p+2/fC22H28N4/h25-26H/q+2

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/p+2/t19-,20-,21-,22-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:;5.5302,-.0623,0;-.5,-.866,0;6.4699,.2797,0;1,0,0;4.7641,.5804,0;0,-1.7321,0;6.6435,1.2645,0;1.5,-.866,0;4.9378,1.5653,0;1,-1.7321,0;5.8775,1.9073,0;2,0,0;3.7333,1.6855,0;2.866,.5,0;3.6461,2.6817,0;5.2851,3.5349,0;3.2321,1.866,0;2.5,-.866,0;4.1717,2.208,0;4.6071,-.5155,0;2.7029,4.1873,0;2.466,2.5088,0;6.0511,2.8921,0;3.7321,1,0;4.2889,3.4477,0;-.25,.433,0;5.4434,-.5547,0;-1,-.866,0;6.8529,-.0417,0;1.25,.433,0;4.2943,.4094,0;-.25,-2.1651,0;7.1134,1.4355,0;1.75,.433,0;1.567,-.25,0;3.5219,1.2323,0;3.2409,1.7723,0;2.616,.933,0;3.116,.067,0;3.1763,2.5107,0;3.3593,3.0912,0;5.4354,4.0117,0;2.849,1.5446,0;5.0401,-.2655,0;4.174,-.7655,0;4.8571,-.9486,0;2.4915,3.7341,0;2.2497,4.3986,0;2.9142,4.6405,0;1.9962,2.3378,0;6.521,3.0631,0;4.1651,1.25,0;4.3757,3.9401,0;

Duplicates ChEBI3333_p7;ChEBI95133_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p7.sdf

Formula	C₂₂H₂₈N₄
MW	348.49
InChIKey	XSYCDVWYEVUDKQ-VHAKGUETNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.6168
PSA	32.94
MR	120.883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	410.42382
PM7_Total_Energy_ev	-3809.13628
PM7_Electronic_Energy_ev	-38007.15832
PM7_Dipole_Debye	11.2092
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-14.393
PM7_LUMO_Energy_ev	-6.145
PM7_COSMO_Area_square_ang	328.82
PM7_COSMO_Volue_cubic_ang	429.43
PM7_Electron_Affinity_ev	6.145
PM7_Ionization_Energy_ev	14.393
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-10.269
PM7_Electronigativity_ev	10.269
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	12.78520380698351
OPENEYE_Name	(1~{S},2~{R},10~{S},11~{R},21~{R},24~{R})-21,24-dimethyl-3,12-diaza-21,24-diazoniahexacyclo[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)C34CC[NH+](C(C35c6ccccc6NC4[NH+](CC5)C)N2)C
Canonical_SMILES	C[N@@H+]1CC[C@]23[C@]4([C@@H]1Nc1c3cccc1)CC[N@H+]([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/p+2/fC22H28N4/h25-26H/q+2
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/p+2/t19-,20-,21-,22-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:;5.5302,-.0623,0;-.5,-.866,0;6.4699,.2797,0;1,0,0;4.7641,.5804,0;0,-1.7321,0;6.6435,1.2645,0;1.5,-.866,0;4.9378,1.5653,0;1,-1.7321,0;5.8775,1.9073,0;2,0,0;3.7333,1.6855,0;2.866,.5,0;3.6461,2.6817,0;5.2851,3.5349,0;3.2321,1.866,0;2.5,-.866,0;4.1717,2.208,0;4.6071,-.5155,0;2.7029,4.1873,0;2.466,2.5088,0;6.0511,2.8921,0;3.7321,1,0;4.2889,3.4477,0;-.25,.433,0;5.4434,-.5547,0;-1,-.866,0;6.8529,-.0417,0;1.25,.433,0;4.2943,.4094,0;-.25,-2.1651,0;7.1134,1.4355,0;1.75,.433,0;1.567,-.25,0;3.5219,1.2323,0;3.2409,1.7723,0;2.616,.933,0;3.116,.067,0;3.1763,2.5107,0;3.3593,3.0912,0;5.4354,4.0117,0;2.849,1.5446,0;5.0401,-.2655,0;4.174,-.7655,0;4.8571,-.9486,0;2.4915,3.7341,0;2.2497,4.3986,0;2.9142,4.6405,0;1.9962,2.3378,0;6.521,3.0631,0;4.1651,1.25,0;4.3757,3.9401,0;
Duplicates	ChEBI3333_p7;ChEBI95133_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3333_p7.sdf