CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2940_p7 (927)

Formula C₂₂H₂₉ClN₄O₃

MW 432.95

InChIKey LTKOVYBBGBGKTA-CHNDZZITNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 1.0636

PSA 121.76

MR 120.314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 257.6714

PM7_Total_Energy_ev -4976.19013

PM7_Electronic_Energy_ev -45655.22509

PM7_Dipole_Debye 35.60986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.506

PM7_LUMO_Energy_ev -6.235

PM7_COSMO_Area_square_ang 415.68

PM7_COSMO_Volue_cubic_ang 543.56

PM7_Electron_Affinity_ev 6.235

PM7_Ionization_Energy_ev 13.506

PM7_Energy_Gap_ev 7.271

PM7_Global_Hardness_ev 3.6355

PM7_Global_Softness_ev 0.2750653280154037

PM7_Chemical_Potential_ev -9.8705

PM7_Electronigativity_ev 9.8705

PM7_Back_Donation_Energy_ev -0.908875

PM7_Electrophilicity_ev 13.39936325814881

OPENEYE_Name [(5~{S})-5-azaniumyl-6-[[2-(2-benzoyl-4-chloro-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)C(=O)c2cc(ccc2N(C(=O)CNC(=O)C(CCCC[NH3+])[NH3+])C)Cl

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)NCC(=O)N(c1ccc(cc1C(=O)c1ccccc1)Cl)C)[NH3+]

InChI 1/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/p+2/fC22H29ClN4O3/h24-26H/q+2

InChI_3D 1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/p+2/t18-/m0/s1

AuxInfo 1/1/N:16,1,2,3,18,19,4,5,20,7,6,21,8,17,9,12,10,22,11,14,13,15,30,23,24,25,26,28,27,29/E:(3,4)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;;s14;;s18;s18;s19;s15s20;s21;s22;s15s17;s11s14s16;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3809,5.3892,0;3.2521,4.8879,0;2.3868,3.3841,0;0,2.0104,0;1.5155,3.8854,0;1.517,4.8854,0;3.2595,3.8828,0;0,3.0104,0;.6488,6.3842,0;3.2461,6.8879,0;-.2151,4.8829,0;1.5141,6.8854,0;5.114,5.6586,0;5.6152,4.7933,0;4.6127,6.5239,0;6.1165,3.928,0;4.1114,7.3892,0;6.6177,3.0627,0;3.6102,8.2545,0;2.3794,7.3867,0;.6502,5.3842,0;-.866,3.5104,0;-.218,6.8829,0;3.2476,5.8879,0;4.1263,3.384,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,5.8892,0;3.684,5.1398,0;2.3861,2.8841,0;.0356,4.4503,0;-.4657,5.3156,0;-.6477,4.6323,0;1.2635,7.3181,0;1.7647,6.4528,0;4.6813,5.408,0;5.5466,5.9092,0;6.0479,5.0439,0;5.1826,4.5427,0;5.0453,6.7745,0;4.18,6.2733,0;6.5491,4.1786,0;5.6838,3.6774,0;4.5441,7.6398,0;7.0504,3.3133,0;6.1851,2.8121,0;4.0428,8.5051,0;3.1775,8.0039,0;2.3787,7.8867,0;6.8683,2.6301,0;3.3596,8.6871,0;

Duplicates ChEBI2940_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p7.sdf

Formula	C₂₂H₂₉ClN₄O₃
MW	432.95
InChIKey	LTKOVYBBGBGKTA-CHNDZZITNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	1.0636
PSA	121.76
MR	120.314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	257.6714
PM7_Total_Energy_ev	-4976.19013
PM7_Electronic_Energy_ev	-45655.22509
PM7_Dipole_Debye	35.60986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.506
PM7_LUMO_Energy_ev	-6.235
PM7_COSMO_Area_square_ang	415.68
PM7_COSMO_Volue_cubic_ang	543.56
PM7_Electron_Affinity_ev	6.235
PM7_Ionization_Energy_ev	13.506
PM7_Energy_Gap_ev	7.271
PM7_Global_Hardness_ev	3.6355
PM7_Global_Softness_ev	0.2750653280154037
PM7_Chemical_Potential_ev	-9.8705
PM7_Electronigativity_ev	9.8705
PM7_Back_Donation_Energy_ev	-0.908875
PM7_Electrophilicity_ev	13.39936325814881
OPENEYE_Name	[(5~{S})-5-azaniumyl-6-[[2-(2-benzoyl-4-chloro-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2N(C(=O)CNC(=O)C(CCCC[NH3+])[NH3+])C)Cl
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)NCC(=O)N(c1ccc(cc1C(=O)c1ccccc1)Cl)C)[NH3+]
InChI	1/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/p+2/fC22H29ClN4O3/h24-26H/q+2
InChI_3D	1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/p+2/t18-/m0/s1
AuxInfo	1/1/N:16,1,2,3,18,19,4,5,20,7,6,21,8,17,9,12,10,22,11,14,13,15,30,23,24,25,26,28,27,29/E:(3,4)(7,8)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;;s14;;s18;s18;s19;s15s20;s21;s22;s15s17;s11s14s16;d13;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3809,5.3892,0;3.2521,4.8879,0;2.3868,3.3841,0;0,2.0104,0;1.5155,3.8854,0;1.517,4.8854,0;3.2595,3.8828,0;0,3.0104,0;.6488,6.3842,0;3.2461,6.8879,0;-.2151,4.8829,0;1.5141,6.8854,0;5.114,5.6586,0;5.6152,4.7933,0;4.6127,6.5239,0;6.1165,3.928,0;4.1114,7.3892,0;6.6177,3.0627,0;3.6102,8.2545,0;2.3794,7.3867,0;.6502,5.3842,0;-.866,3.5104,0;-.218,6.8829,0;3.2476,5.8879,0;4.1263,3.384,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,5.8892,0;3.684,5.1398,0;2.3861,2.8841,0;.0356,4.4503,0;-.4657,5.3156,0;-.6477,4.6323,0;1.2635,7.3181,0;1.7647,6.4528,0;4.6813,5.408,0;5.5466,5.9092,0;6.0479,5.0439,0;5.1826,4.5427,0;5.0453,6.7745,0;4.18,6.2733,0;6.5491,4.1786,0;5.6838,3.6774,0;4.5441,7.6398,0;7.0504,3.3133,0;6.1851,2.8121,0;4.0428,8.5051,0;3.1775,8.0039,0;2.3787,7.8867,0;6.8683,2.6301,0;3.3596,8.6871,0;
Duplicates	ChEBI2940_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2940_p7.sdf