CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184087_m3_p0 (98829)

Formula C₂₄H₄₂N₄O₃

MW 434.62

InChIKey YKCMCIWNASWOOP-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 73

Rotat_Bonds 21

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.4878

PSA 116.48

MR 126.662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.79807

PM7_Total_Energy_ev -5147.49025

PM7_Electronic_Energy_ev -49399.91693

PM7_Dipole_Debye 4.31079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev 0.133

PM7_COSMO_Area_square_ang 472.76

PM7_COSMO_Volue_cubic_ang 590.99

PM7_Electron_Affinity_ev -0.133

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 9.068

PM7_Global_Hardness_ev 4.534

PM7_Global_Softness_ev 0.22055580061755625

PM7_Chemical_Potential_ev -4.401

PM7_Electronigativity_ev 4.401

PM7_Back_Donation_Energy_ev -1.1335

PM7_Electrophilicity_ev 2.135950705778562

OPENEYE_Name ~{N}-[(1~{S})-2-[7-(4-aminobutylamino)heptylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]butanamide

SMILES c1cc(ccc1CC(C(=O)NCCCCCCCNCCCCN)NC(=O)CCC)O

Canonical_SMILES NCCCCNCCCCCCCNC(=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)/f/h27-28H

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)/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:73cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;1,-2,0;-4.5,-2.866,0;0,-1,0;-2.5,-2.866,0;-3.5,-2.866,0;5.5,-2.866,0;4.5,-2.866,0;6.5,-2.866,0;3.5,-2.866,0;7.5,-2.866,0;11,-5.4641,0;10.5,-4.5981,0;11.5,-6.3301,0;2.5,-2.866,0;8.5,-2.866,0;10,-3.732,0;0,-2,0;12,-7.1962,0;1.5,-2.866,0;-1,-2,0;9.5,-2.866,0;-1,-3.7321,0;1.5,-1.134,0;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;5.5,-3.366,0;5.5,-2.366,0;4.5,-2.366,0;4.5,-3.366,0;6.5,-3.366,0;6.5,-2.366,0;3.5,-2.366,0;3.5,-3.366,0;7.5,-3.366,0;7.5,-2.366,0;10.567,-5.7141,0;11.433,-5.2141,0;10.933,-4.3481,0;10.067,-4.8481,0;11.067,-6.5801,0;11.933,-6.0801,0;2.5,-2.366,0;2.5,-3.366,0;8.5,-3.366,0;8.5,-2.366,0;10.433,-3.482,0;9.567,-3.982,0;0,-2.5,0;11.75,-7.6292,0;12.5,-7.1962,0;1.25,-3.299,0;-1.25,-1.567,0;9.75,-2.433,0;-.433,3.2604,0;

Duplicates ChEBI184087_m3_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p0.sdf

Formula	C₂₄H₄₂N₄O₃
MW	434.62
InChIKey	YKCMCIWNASWOOP-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	73
Rotat_Bonds	21
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.4878
PSA	116.48
MR	126.662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.79807
PM7_Total_Energy_ev	-5147.49025
PM7_Electronic_Energy_ev	-49399.91693
PM7_Dipole_Debye	4.31079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	0.133
PM7_COSMO_Area_square_ang	472.76
PM7_COSMO_Volue_cubic_ang	590.99
PM7_Electron_Affinity_ev	-0.133
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	9.068
PM7_Global_Hardness_ev	4.534
PM7_Global_Softness_ev	0.22055580061755625
PM7_Chemical_Potential_ev	-4.401
PM7_Electronigativity_ev	4.401
PM7_Back_Donation_Energy_ev	-1.1335
PM7_Electrophilicity_ev	2.135950705778562
OPENEYE_Name	~{N}-[(1~{S})-2-[7-(4-aminobutylamino)heptylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]butanamide
SMILES	c1cc(ccc1CC(C(=O)NCCCCCCCNCCCCN)NC(=O)CCC)O
Canonical_SMILES	NCCCCNCCCCCCCNC(=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)/f/h27-28H
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)/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:73cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;1,-2,0;-4.5,-2.866,0;0,-1,0;-2.5,-2.866,0;-3.5,-2.866,0;5.5,-2.866,0;4.5,-2.866,0;6.5,-2.866,0;3.5,-2.866,0;7.5,-2.866,0;11,-5.4641,0;10.5,-4.5981,0;11.5,-6.3301,0;2.5,-2.866,0;8.5,-2.866,0;10,-3.732,0;0,-2,0;12,-7.1962,0;1.5,-2.866,0;-1,-2,0;9.5,-2.866,0;-1,-3.7321,0;1.5,-1.134,0;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;5.5,-3.366,0;5.5,-2.366,0;4.5,-2.366,0;4.5,-3.366,0;6.5,-3.366,0;6.5,-2.366,0;3.5,-2.366,0;3.5,-3.366,0;7.5,-3.366,0;7.5,-2.366,0;10.567,-5.7141,0;11.433,-5.2141,0;10.933,-4.3481,0;10.067,-4.8481,0;11.067,-6.5801,0;11.933,-6.0801,0;2.5,-2.366,0;2.5,-3.366,0;8.5,-3.366,0;8.5,-2.366,0;10.433,-3.482,0;9.567,-3.982,0;0,-2.5,0;11.75,-7.6292,0;12.5,-7.1962,0;1.25,-3.299,0;-1.25,-1.567,0;9.75,-2.433,0;-.433,3.2604,0;
Duplicates	ChEBI184087_m3_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184087_m3_p0.sdf