CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183485_p0 (98299)

Formula C₁₆H₂₅N₃O₂

MW 291.39

InChIKey XMZKGYUPPWJMNS-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.7223

PSA 87.38

MR 85.5228

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.87653

PM7_Total_Energy_ev -3451.93622

PM7_Electronic_Energy_ev -23420.02291

PM7_Dipole_Debye 2.23911

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.172

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 368.3

PM7_COSMO_Volue_cubic_ang 384.91

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.172

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 2.7467626523505513

OPENEYE_Name (~{E})-~{N}-[4-(3-aminopropylamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NCCCCNCCCN)O

Canonical_SMILES NCCCNCCCCNC(=O)/C=C/c1ccc(cc1)O

InChI 1/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/f/h19H

InChI_3D 1S/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/b9-6+

AuxInfo 1/1/N:11,10,12,1,2,7,3,4,8,15,14,16,13,5,6,9,17,19,18,21,20/E:(4,5)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;;s10;s11;s12;s12;s15;s9s13;s14s16;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-1.732,-5,0;-1.732,-6,0;-3.4641,-9,0;-1.732,-4,0;-1.732,-7,0;-4.3301,-9.5,0;-2.5981,-8.5,0;-5.1962,-10,0;-1.7321,-3,0;-1.732,-8,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-1.232,-5,0;-2.232,-5,0;-2.232,-6,0;-1.232,-6,0;-3.2141,-9.433,0;-3.7141,-8.567,0;-1.232,-4,0;-2.232,-4,0;-2.232,-7,0;-1.232,-7,0;-4.5801,-9.067,0;-4.0801,-9.933,0;-2.3481,-8.933,0;-2.8481,-8.067,0;-5.6292,-9.75,0;-5.1962,-10.5,0;-2.1651,-2.75,0;-1.299,-8.25,0;-.433,3.2604,0;

Duplicates ChEBI183485_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p0.sdf

Formula	C₁₆H₂₅N₃O₂
MW	291.39
InChIKey	XMZKGYUPPWJMNS-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.7223
PSA	87.38
MR	85.5228
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.87653
PM7_Total_Energy_ev	-3451.93622
PM7_Electronic_Energy_ev	-23420.02291
PM7_Dipole_Debye	2.23911
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.172
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	368.3
PM7_COSMO_Volue_cubic_ang	384.91
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.172
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	2.7467626523505513
OPENEYE_Name	(~{E})-~{N}-[4-(3-aminopropylamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NCCCCNCCCN)O
Canonical_SMILES	NCCCNCCCCNC(=O)/C=C/c1ccc(cc1)O
InChI	1/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/f/h19H
InChI_3D	1S/C16H25N3O2/c17-10-3-12-18-11-1-2-13-19-16(21)9-6-14-4-7-15(20)8-5-14/h4-9,18,20H,1-3,10-13,17H2,(H,19,21)/b9-6+
AuxInfo	1/1/N:11,10,12,1,2,7,3,4,8,15,14,16,13,5,6,9,17,19,18,21,20/E:(4,5)(7,8)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;;s10;s11;s12;s12;s15;s9s13;s14s16;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;-.866,-1.5,0;-.866,-2.5,0;-1.732,-5,0;-1.732,-6,0;-3.4641,-9,0;-1.732,-4,0;-1.732,-7,0;-4.3301,-9.5,0;-2.5981,-8.5,0;-5.1962,-10,0;-1.7321,-3,0;-1.732,-8,0;0,-3,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;-1.299,-1.25,0;-1.232,-5,0;-2.232,-5,0;-2.232,-6,0;-1.232,-6,0;-3.2141,-9.433,0;-3.7141,-8.567,0;-1.232,-4,0;-2.232,-4,0;-2.232,-7,0;-1.232,-7,0;-4.5801,-9.067,0;-4.0801,-9.933,0;-2.3481,-8.933,0;-2.8481,-8.067,0;-5.6292,-9.75,0;-5.1962,-10.5,0;-2.1651,-2.75,0;-1.299,-8.25,0;-.433,3.2604,0;
Duplicates	ChEBI183485_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183485_p0.sdf