CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184087_m3_p7 (98830)

Formula C₂₄H₄₄N₄O₃

MW 436.64

InChIKey YKCMCIWNASWOOP-JOJHQRJENA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 21

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 1.6536

PSA 122.68

MR 129.178

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.71339

PM7_Total_Energy_ev -5160.16553

PM7_Electronic_Energy_ev -53590.98093

PM7_Dipole_Debye 18.09112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.232

PM7_LUMO_Energy_ev -5.54

PM7_COSMO_Area_square_ang 437.22

PM7_COSMO_Volue_cubic_ang 604.48

PM7_Electron_Affinity_ev 5.54

PM7_Ionization_Energy_ev 14.232

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -9.886

PM7_Electronigativity_ev 9.886

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 11.244017027151404

OPENEYE_Name 4-azaniumylbutyl-[7-[[(2~{S})-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]heptyl]ammonium

SMILES c1cc(ccc1CC(C(=O)NCCCCCCC[NH2+]CCCC[NH3+])NC(=O)CCC)O

Canonical_SMILES [NH3+]CCCC[NH2+]CCCCCCCNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CCC

InChI 1/C24H42N4O3/c1-2-10-23(30)28-22(19-20-11-13-21(29)14-12-20)24(31)27-18-8-5-3-4-7-16-26-17-9-6-15-25/h11-14,22,26,29H,2-10,15-19,25H2,1H3,(H,27,31)(H,28,30)/p+2/fC24H44N4O3/h25-28H/q+2

InChI_3D 1S/C24H42N4O3/c1-2-10-23(30)28-22(19-20-11-13-21(29)14-12-20)24(31)27-18-8-5-3-4-7-16-26-17-9-6-15-25/h11-14,22,26,29H,2-10,15-19,25H2,1H3,(H,27,31)(H,28,30)/p+2/t22-/m0/s1

AuxInfo 1/1/N:9,12,13,15,14,18,17,16,19,11,1,2,3,4,20,22,23,21,10,5,6,24,7,8,25,28,26,27,31,29,30/E:(11,12)(13,14)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s9s11;;s13;s13;s14;s15;;s18;s18;s16;s17;s19;s8s10;s20;s8s21;s7s24;s22s23;d7;d8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s27;s28;s31;s25;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;0,-3,0;-4.5,-2.866,0;0,-1,0;-2.5,-2.866,0;-3.5,-2.866,0;4.3301,-1.5,0;3.4641,-2,0;5.1962,-1,0;2.5981,-2.5,0;6.0622,-.5,0;10.3923,2,0;9.5263,1.5,0;11.2583,2.5,0;1.7321,-3,0;6.9282,0,0;8.6603,1,0;0,-2,0;12.1244,3,0;.866,-3.5,0;-1,-2,0;7.7942,.5,0;-1,-3.7321,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;-2.5,-3.366,0;-2.5,-2.366,0;-3.5,-2.366,0;-3.5,-3.366,0;4.5801,-1.933,0;4.0801,-1.067,0;3.2141,-1.567,0;3.7141,-2.433,0;5.4462,-1.433,0;4.9462,-.567,0;2.3481,-2.067,0;2.8481,-2.933,0;6.3122,-.933,0;5.8122,-.067,0;10.6423,1.567,0;10.1423,2.433,0;9.2763,1.933,0;9.7763,1.067,0;11.5083,2.067,0;11.0083,2.933,0;1.4821,-2.567,0;1.9821,-3.433,0;7.1782,-.433,0;6.6782,.433,0;8.4103,1.433,0;8.9103,.567,0;.5,-2,0;12.3744,2.567,0;11.8744,3.433,0;.866,-4,0;-1.25,-1.567,0;8.0442,.067,0;-.433,3.2604,0;12.5574,3.25,0;7.5442,.933,0;

Duplicates ChEBI184087_m3_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p7.sdf

Formula	C₂₄H₄₄N₄O₃
MW	436.64
InChIKey	YKCMCIWNASWOOP-JOJHQRJENA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	21
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	1.6536
PSA	122.68
MR	129.178
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.71339
PM7_Total_Energy_ev	-5160.16553
PM7_Electronic_Energy_ev	-53590.98093
PM7_Dipole_Debye	18.09112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.232
PM7_LUMO_Energy_ev	-5.54
PM7_COSMO_Area_square_ang	437.22
PM7_COSMO_Volue_cubic_ang	604.48
PM7_Electron_Affinity_ev	5.54
PM7_Ionization_Energy_ev	14.232
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-9.886
PM7_Electronigativity_ev	9.886
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	11.244017027151404
OPENEYE_Name	4-azaniumylbutyl-[7-[[(2~{S})-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]heptyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)NCCCCCCC[NH2+]CCCC[NH3+])NC(=O)CCC)O
Canonical_SMILES	[NH3+]CCCC[NH2+]CCCCCCCNC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CCC
InChI	1/C24H42N4O3/c1-2-10-23(30)28-22(19-20-11-13-21(29)14-12-20)24(31)27-18-8-5-3-4-7-16-26-17-9-6-15-25/h11-14,22,26,29H,2-10,15-19,25H2,1H3,(H,27,31)(H,28,30)/p+2/fC24H44N4O3/h25-28H/q+2
InChI_3D	1S/C24H42N4O3/c1-2-10-23(30)28-22(19-20-11-13-21(29)14-12-20)24(31)27-18-8-5-3-4-7-16-26-17-9-6-15-25/h11-14,22,26,29H,2-10,15-19,25H2,1H3,(H,27,31)(H,28,30)/p+2/t22-/m0/s1
AuxInfo	1/1/N:9,12,13,15,14,18,17,16,19,11,1,2,3,4,20,22,23,21,10,5,6,24,7,8,25,28,26,27,31,29,30/E:(11,12)(13,14)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s9s11;;s13;s13;s14;s15;;s18;s18;s16;s17;s19;s8s10;s20;s8s21;s7s24;s22s23;d7;d8;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s27;s28;s31;s25;s28;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;0,-3,0;-4.5,-2.866,0;0,-1,0;-2.5,-2.866,0;-3.5,-2.866,0;4.3301,-1.5,0;3.4641,-2,0;5.1962,-1,0;2.5981,-2.5,0;6.0622,-.5,0;10.3923,2,0;9.5263,1.5,0;11.2583,2.5,0;1.7321,-3,0;6.9282,0,0;8.6603,1,0;0,-2,0;12.1244,3,0;.866,-3.5,0;-1,-2,0;7.7942,.5,0;-1,-3.7321,0;-.866,-3.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.5,-3.366,0;-4.5,-2.366,0;-5,-2.866,0;.5,-1,0;-.5,-1,0;-2.5,-3.366,0;-2.5,-2.366,0;-3.5,-2.366,0;-3.5,-3.366,0;4.5801,-1.933,0;4.0801,-1.067,0;3.2141,-1.567,0;3.7141,-2.433,0;5.4462,-1.433,0;4.9462,-.567,0;2.3481,-2.067,0;2.8481,-2.933,0;6.3122,-.933,0;5.8122,-.067,0;10.6423,1.567,0;10.1423,2.433,0;9.2763,1.933,0;9.7763,1.067,0;11.5083,2.067,0;11.0083,2.933,0;1.4821,-2.567,0;1.9821,-3.433,0;7.1782,-.433,0;6.6782,.433,0;8.4103,1.433,0;8.9103,.567,0;.5,-2,0;12.3744,2.567,0;11.8744,3.433,0;.866,-4,0;-1.25,-1.567,0;8.0442,.067,0;-.433,3.2604,0;12.5574,3.25,0;7.5442,.933,0;
Duplicates	ChEBI184087_m3_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p7.sdf