CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34920_p7 (11355)

Formula C₂₃H₄₄N₅O₃

MW 438.63

InChIKey DTWANULJDRVTFI-RSSOGWLDNA-Q

Entry_Date 2023-11-01

Net_Charge 3

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 21

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1

logP -0.9533

PSA 139.29

MR 128.43

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 406.69392

PM7_Total_Energy_ev -5212.46587

PM7_Electronic_Energy_ev -50706.44736

PM7_Dipole_Debye 54.39918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.887

PM7_LUMO_Energy_ev -8.529

PM7_COSMO_Area_square_ang 481.5

PM7_COSMO_Volue_cubic_ang 587.12

PM7_Electron_Affinity_ev 8.529

PM7_Ionization_Energy_ev 15.887

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -12.208

PM7_Electronigativity_ev 12.208

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 20.254860559934766

OPENEYE_Name 3-azaniumylpropyl-[4-[3-[[(2~{S})-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propylammonio]butyl]ammonium

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

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

InChI 1/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/p+3/fC23H44N5O3/h24-28H/q+3

InChI_3D 1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/p+3/t21-/m0/s1

AuxInfo 1/1/N:9,12,13,14,15,16,11,1,2,3,4,19,17,18,21,22,20,10,5,6,23,7,8,24,27,28,25,26,31,29,30/E:(8,9)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s9s11;;s13;;;s13;s14;s15;s16;s15;s16;s8s10;s19;s8s20;s7s23;s17s21;s18s22;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;s24;s24;s25;s26;s27;s28;s31;s24;s27;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;6.9282,0,0;6.0622,-.5,0;10.3923,2,0;2.5981,-2.5,0;7.7942,.5,0;5.1962,-1,0;11.2583,2.5,0;1.7321,-3,0;9.5263,1.5,0;3.4641,-2,0;0,-2,0;12.1244,3,0;.866,-3.5,0;-1,-2,0;8.6603,1,0;4.3301,-1.5,0;-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;7.1782,-.433,0;6.6782,.433,0;5.8122,-.067,0;6.3122,-.933,0;10.1423,2.433,0;10.6423,1.567,0;2.8481,-2.933,0;2.3481,-2.067,0;8.0442,.067,0;7.5442,.933,0;4.9462,-.567,0;5.4462,-1.433,0;11.5083,2.067,0;11.0083,2.933,0;1.4821,-2.567,0;1.9821,-3.433,0;9.2763,1.933,0;9.7763,1.067,0;3.7141,-2.433,0;3.2141,-1.567,0;.5,-2,0;12.3744,2.567,0;11.8744,3.433,0;.866,-4,0;-1.25,-1.567,0;8.9103,.567,0;4.0801,-1.067,0;-.433,3.2604,0;12.5574,3.25,0;8.4103,1.433,0;4.5801,-1.933,0;

Duplicates ChEBI34920_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p7.sdf

Formula	C₂₃H₄₄N₅O₃
MW	438.63
InChIKey	DTWANULJDRVTFI-RSSOGWLDNA-Q
Entry_Date	2023-11-01
Net_Charge	3
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	21
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1
logP	-0.9533
PSA	139.29
MR	128.43
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	406.69392
PM7_Total_Energy_ev	-5212.46587
PM7_Electronic_Energy_ev	-50706.44736
PM7_Dipole_Debye	54.39918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.887
PM7_LUMO_Energy_ev	-8.529
PM7_COSMO_Area_square_ang	481.5
PM7_COSMO_Volue_cubic_ang	587.12
PM7_Electron_Affinity_ev	8.529
PM7_Ionization_Energy_ev	15.887
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-12.208
PM7_Electronigativity_ev	12.208
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	20.254860559934766
OPENEYE_Name	3-azaniumylpropyl-[4-[3-[[(2~{S})-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propylammonio]butyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])NC(=O)CCC)O
Canonical_SMILES	CCCC(=O)N[C@H](C(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])Cc1ccc(cc1)O
InChI	1/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/p+3/fC23H44N5O3/h24-28H/q+3
InChI_3D	1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/p+3/t21-/m0/s1
AuxInfo	1/1/N:9,12,13,14,15,16,11,1,2,3,4,19,17,18,21,22,20,10,5,6,23,7,8,24,27,28,25,26,31,29,30/E:(8,9)(10,11)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s9s11;;s13;;;s13;s14;s15;s16;s15;s16;s8s10;s19;s8s20;s7s23;s17s21;s18s22;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;s24;s24;s25;s26;s27;s28;s31;s24;s27;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;6.9282,0,0;6.0622,-.5,0;10.3923,2,0;2.5981,-2.5,0;7.7942,.5,0;5.1962,-1,0;11.2583,2.5,0;1.7321,-3,0;9.5263,1.5,0;3.4641,-2,0;0,-2,0;12.1244,3,0;.866,-3.5,0;-1,-2,0;8.6603,1,0;4.3301,-1.5,0;-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;7.1782,-.433,0;6.6782,.433,0;5.8122,-.067,0;6.3122,-.933,0;10.1423,2.433,0;10.6423,1.567,0;2.8481,-2.933,0;2.3481,-2.067,0;8.0442,.067,0;7.5442,.933,0;4.9462,-.567,0;5.4462,-1.433,0;11.5083,2.067,0;11.0083,2.933,0;1.4821,-2.567,0;1.9821,-3.433,0;9.2763,1.933,0;9.7763,1.067,0;3.7141,-2.433,0;3.2141,-1.567,0;.5,-2,0;12.3744,2.567,0;11.8744,3.433,0;.866,-4,0;-1.25,-1.567,0;8.9103,.567,0;4.0801,-1.067,0;-.433,3.2604,0;12.5574,3.25,0;8.4103,1.433,0;4.5801,-1.933,0;
Duplicates	ChEBI34920_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p7.sdf