CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34920_p0 (11354)

Formula C₂₃H₄₁N₅O₃

MW 435.61

InChIKey DTWANULJDRVTFI-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 21

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 8

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1

logP 3.298

PSA 128.51

MR 124.657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.06675

PM7_Total_Energy_ev -5196.88811

PM7_Electronic_Energy_ev -46612.75506

PM7_Dipole_Debye 2.69297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -0.211

PM7_COSMO_Area_square_ang 497.46

PM7_COSMO_Volue_cubic_ang 587.73

PM7_Electron_Affinity_ev 0.211

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.43676193290555

OPENEYE_Name ~{N}-[(1~{S})-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]butanamide

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

Canonical_SMILES CCCC(=O)N[C@H](C(=O)NCCCNCCCCNCCCN)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)/f/h27-28H

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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7,-.2679,0;6.5,-1.134,0;10,1.4641,0;3.5,-2.866,0;7.5,.5981,0;6,-2,0;11,1.4641,0;2.5,-2.866,0;9,1.4641,0;4.5,-2.866,0;0,-2,0;12,1.4641,0;1.5,-2.866,0;-1,-2,0;8,1.4641,0;5.5,-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;7.433,-.5179,0;6.567,-.0179,0;6.067,-.884,0;6.933,-1.384,0;10,1.9641,0;10,.9641,0;3.5,-3.366,0;3.5,-2.366,0;7.933,.3481,0;7.067,.8481,0;5.567,-1.75,0;6.433,-2.25,0;11,.9641,0;11,1.9641,0;2.5,-2.366,0;2.5,-3.366,0;9,1.9641,0;9,.9641,0;4.5,-3.366,0;4.5,-2.366,0;0,-2.5,0;12.25,1.0311,0;12.25,1.8971,0;1.25,-3.299,0;-1.25,-1.567,0;7.75,1.8971,0;5.75,-3.299,0;-.433,3.2604,0;

Duplicates ChEBI34920_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p0.sdf

Formula	C₂₃H₄₁N₅O₃
MW	435.61
InChIKey	DTWANULJDRVTFI-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	21
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	8
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1
logP	3.298
PSA	128.51
MR	124.657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.06675
PM7_Total_Energy_ev	-5196.88811
PM7_Electronic_Energy_ev	-46612.75506
PM7_Dipole_Debye	2.69297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-0.211
PM7_COSMO_Area_square_ang	497.46
PM7_COSMO_Volue_cubic_ang	587.73
PM7_Electron_Affinity_ev	0.211
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.43676193290555
OPENEYE_Name	~{N}-[(1~{S})-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]butanamide
SMILES	c1cc(ccc1CC(C(=O)NCCCNCCCCNCCCN)NC(=O)CCC)O
Canonical_SMILES	CCCC(=O)N[C@H](C(=O)NCCCNCCCCNCCCN)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)/f/h27-28H
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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7,-.2679,0;6.5,-1.134,0;10,1.4641,0;3.5,-2.866,0;7.5,.5981,0;6,-2,0;11,1.4641,0;2.5,-2.866,0;9,1.4641,0;4.5,-2.866,0;0,-2,0;12,1.4641,0;1.5,-2.866,0;-1,-2,0;8,1.4641,0;5.5,-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;7.433,-.5179,0;6.567,-.0179,0;6.067,-.884,0;6.933,-1.384,0;10,1.9641,0;10,.9641,0;3.5,-3.366,0;3.5,-2.366,0;7.933,.3481,0;7.067,.8481,0;5.567,-1.75,0;6.433,-2.25,0;11,.9641,0;11,1.9641,0;2.5,-2.366,0;2.5,-3.366,0;9,1.9641,0;9,.9641,0;4.5,-3.366,0;4.5,-2.366,0;0,-2.5,0;12.25,1.0311,0;12.25,1.8971,0;1.25,-3.299,0;-1.25,-1.567,0;7.75,1.8971,0;5.75,-3.299,0;-.433,3.2604,0;
Duplicates	ChEBI34920_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34920_p0.sdf