CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106541_p7 (6909)

Formula C₂₂H₂₆N₃O₃

MW 380.47

InChIKey ZLAKOTAWVNHBRQ-KAEYUDNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 1.0074

PSA 72.61

MR 114.751

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.62608

PM7_Total_Energy_ev -4492.8179

PM7_Electronic_Energy_ev -38991.80436

PM7_Dipole_Debye 19.54851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.131

PM7_LUMO_Energy_ev -3.908

PM7_COSMO_Area_square_ang 391.98

PM7_COSMO_Volue_cubic_ang 453.97

PM7_Electron_Affinity_ev 3.908

PM7_Ionization_Energy_ev 11.131

PM7_Energy_Gap_ev 7.223

PM7_Global_Hardness_ev 3.6115

PM7_Global_Softness_ev 0.2768932576491762

PM7_Chemical_Potential_ev -7.5195

PM7_Electronigativity_ev 7.5195

PM7_Back_Donation_Energy_ev -0.902875

PM7_Electrophilicity_ev 7.828171154644885

OPENEYE_Name 2-(12-acetamido-14,16-dioxo-15-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),8,10,12-pentaen-15-yl)ethyl-dimethyl-ammonium

SMILES c1cc(c2c3c1cc4c(c3C(=O)N(C2=O)CC[NH+](C)C)CCCC4)NC(=O)C

Canonical_SMILES C[NH+](CCn1c(=O)c2c(ccc3c2c(c1=O)c1CCCCc1c3)NC(=O)C)C

InChI 1/C22H25N3O3/c1-13(26)23-17-9-8-15-12-14-6-4-5-7-16(14)19-18(15)20(17)22(28)25(21(19)27)11-10-24(2)3/h8-9,12H,4-7,10-11H2,1-3H3,(H,23,26)/p+1/fC22H26N3O3/h23-24H/q+1

InChI_3D 1S/C22H25N3O3/c1-13(26)23-17-9-8-15-12-14-6-4-5-7-16(14)19-18(15)20(17)22(28)25(21(19)27)11-10-24(2)3/h8-9,12H,4-7,10-11H2,1-3H3,(H,23,26)/p+1

AuxInfo 1/1/N:18,19,20,16,17,14,15,1,2,22,21,3,13,8,4,9,10,5,6,7,11,12,24,25,23,28,26,27/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;d5;s5;s3;s6d8;s2d7;s6;s7;;s8;s9;s14;s15s16;s13;;;;s21;s11s12s21;s10s13;s19s20s22;d11;d12;d13;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:4.3788,-.4915,0;5.2552,.0208,0;2.6248,-.4979,0;3.4985,.0102,0;3.4933,1.0293,0;2.6179,1.524,0;4.3547,1.5371,0;1.7493,.005,0;1.7483,1.0172,0;5.2458,1.0402,0;2.604,2.5267,0;4.3484,2.5419,0;6.9777,1.0611,0;.8749,-.5054,0;.8727,1.5179,0;;.0014,1.0126,0;7.8377,1.5715,0;2.4486,6.0286,0;4.4486,6.0448,0;3.4649,4.0368,0;3.4567,5.0367,0;3.473,3.0368,0;6.1057,1.5506,0;3.4486,6.0367,0;1.7328,3.0176,0;5.2106,3.0485,0;6.9898,.0612,0;4.3815,-.9915,0;5.69,-.226,0;2.6261,-.9979,0;1.1975,-.8874,0;.5541,-.8889,0;.5503,1.9001,0;1.1928,1.902,0;-.1713,-.4697,0;-.4923,.0873,0;-.491,.9259,0;-.17,1.4823,0;8.0929,1.1416,0;7.5824,2.0015,0;8.2676,1.8267,0;2.4527,5.5286,0;1.9487,6.0245,0;2.4446,6.5286,0;4.4445,6.5448,0;4.4526,5.5448,0;4.9486,6.0489,0;3.9649,4.0408,0;2.9649,4.0327,0;2.9568,5.0327,0;3.9567,5.0408,0;6.0997,2.0506,0;3.4445,6.5367,0;

Duplicates CHEMBL106541_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106541_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106541_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106541_p7.sdf

Formula	C₂₂H₂₆N₃O₃
MW	380.47
InChIKey	ZLAKOTAWVNHBRQ-KAEYUDNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	1.0074
PSA	72.61
MR	114.751
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.62608
PM7_Total_Energy_ev	-4492.8179
PM7_Electronic_Energy_ev	-38991.80436
PM7_Dipole_Debye	19.54851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.131
PM7_LUMO_Energy_ev	-3.908
PM7_COSMO_Area_square_ang	391.98
PM7_COSMO_Volue_cubic_ang	453.97
PM7_Electron_Affinity_ev	3.908
PM7_Ionization_Energy_ev	11.131
PM7_Energy_Gap_ev	7.223
PM7_Global_Hardness_ev	3.6115
PM7_Global_Softness_ev	0.2768932576491762
PM7_Chemical_Potential_ev	-7.5195
PM7_Electronigativity_ev	7.5195
PM7_Back_Donation_Energy_ev	-0.902875
PM7_Electrophilicity_ev	7.828171154644885
OPENEYE_Name	2-(12-acetamido-14,16-dioxo-15-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),8,10,12-pentaen-15-yl)ethyl-dimethyl-ammonium
SMILES	c1cc(c2c3c1cc4c(c3C(=O)N(C2=O)CC[NH+](C)C)CCCC4)NC(=O)C
Canonical_SMILES	C[NH+](CCn1c(=O)c2c(ccc3c2c(c1=O)c1CCCCc1c3)NC(=O)C)C
InChI	1/C22H25N3O3/c1-13(26)23-17-9-8-15-12-14-6-4-5-7-16(14)19-18(15)20(17)22(28)25(21(19)27)11-10-24(2)3/h8-9,12H,4-7,10-11H2,1-3H3,(H,23,26)/p+1/fC22H26N3O3/h23-24H/q+1
InChI_3D	1S/C22H25N3O3/c1-13(26)23-17-9-8-15-12-14-6-4-5-7-16(14)19-18(15)20(17)22(28)25(21(19)27)11-10-24(2)3/h8-9,12H,4-7,10-11H2,1-3H3,(H,23,26)/p+1
AuxInfo	1/1/N:18,19,20,16,17,14,15,1,2,22,21,3,13,8,4,9,10,5,6,7,11,12,24,25,23,28,26,27/E:(2,3)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s4;d5;s5;s3;s6d8;s2d7;s6;s7;;s8;s9;s14;s15s16;s13;;;;s21;s11s12s21;s10s13;s19s20s22;d11;d12;d13;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s24;s25;/rC:4.3788,-.4915,0;5.2552,.0208,0;2.6248,-.4979,0;3.4985,.0102,0;3.4933,1.0293,0;2.6179,1.524,0;4.3547,1.5371,0;1.7493,.005,0;1.7483,1.0172,0;5.2458,1.0402,0;2.604,2.5267,0;4.3484,2.5419,0;6.9777,1.0611,0;.8749,-.5054,0;.8727,1.5179,0;;.0014,1.0126,0;7.8377,1.5715,0;2.4486,6.0286,0;4.4486,6.0448,0;3.4649,4.0368,0;3.4567,5.0367,0;3.473,3.0368,0;6.1057,1.5506,0;3.4486,6.0367,0;1.7328,3.0176,0;5.2106,3.0485,0;6.9898,.0612,0;4.3815,-.9915,0;5.69,-.226,0;2.6261,-.9979,0;1.1975,-.8874,0;.5541,-.8889,0;.5503,1.9001,0;1.1928,1.902,0;-.1713,-.4697,0;-.4923,.0873,0;-.491,.9259,0;-.17,1.4823,0;8.0929,1.1416,0;7.5824,2.0015,0;8.2676,1.8267,0;2.4527,5.5286,0;1.9487,6.0245,0;2.4446,6.5286,0;4.4445,6.5448,0;4.4526,5.5448,0;4.9486,6.0489,0;3.9649,4.0408,0;2.9649,4.0327,0;2.9568,5.0327,0;3.9567,5.0408,0;6.0997,2.0506,0;3.4445,6.5367,0;
Duplicates	CHEMBL106541_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106541_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106541_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106541_p7.sdf