CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191190_p0 (105050)

Formula C₁₆H₂₄N₄O₄

MW 336.39

InChIKey RMPWIMTWMOPCAR-ZCKWPNIANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 2.3839

PSA 132.19

MR 92.4835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.09459

PM7_Total_Energy_ev -4214.02695

PM7_Electronic_Energy_ev -29826.42147

PM7_Dipole_Debye 4.25615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.449

PM7_COSMO_Area_square_ang 386.6

PM7_COSMO_Volue_cubic_ang 406.23

PM7_Electron_Affinity_ev 0.449

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.536183523209308

OPENEYE_Name (~{E})-~{N}-(4-guanidinobutyl)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enamide

SMILES c1c(cc(c(c1OC)O)OC)C=CC(=O)NCCCCN=C(N)N

Canonical_SMILES COc1cc(/C=C/C(=O)NCCCCN=C(N)N)cc(c1O)OC

InChI 1/C16H24N4O4/c1-23-12-9-11(10-13(24-2)15(12)22)5-6-14(21)19-7-3-4-8-20-16(17)18/h5-6,9-10,22H,3-4,7-8H2,1-2H3,(H,19,21)(H4,17,18,20)/f/h19H,17-18H2

InChI_3D 1S/C16H24N4O4/c1-23-12-9-11(10-13(24-2)15(12)22)5-6-14(21)19-7-3-4-8-20-16(17)18/h5-6,9-10,22H,3-4,7-8H2,1-2H3,(H,19,21)(H4,17,18,20)/b6-5+

AuxInfo 1/1/N:11,12,14,13,7,8,16,15,1,2,3,4,5,9,6,10,18,19,20,17,21,22,23,24/E:(1,2)(9,10)(12,13)(17,18)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;;s13;s13;s14;d10s15;s10;s10;s9s16;d9;s6;s4s11;s5s12;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s22;/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;.866,-8.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;1.7321,-6,0;1.7321,-5,0;1.7321,-7,0;1.7321,-4,0;1.7321,-8,0;.866,-9.5,0;0,-8,0;1.7321,-3,0;0,-3,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.2321,-6,0;1.2321,-6,0;1.2321,-5,0;2.2321,-5,0;2.2321,-7,0;1.2321,-7,0;1.2321,-4,0;2.2321,-4,0;.433,-9.75,0;1.299,-9.75,0;-.433,-8.25,0;0,-7.5,0;2.1651,-2.75,0;-.433,3.2604,0;

Duplicates ChEBI191190_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p0.sdf

Formula	C₁₆H₂₄N₄O₄
MW	336.39
InChIKey	RMPWIMTWMOPCAR-ZCKWPNIANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	2.3839
PSA	132.19
MR	92.4835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.09459
PM7_Total_Energy_ev	-4214.02695
PM7_Electronic_Energy_ev	-29826.42147
PM7_Dipole_Debye	4.25615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.449
PM7_COSMO_Area_square_ang	386.6
PM7_COSMO_Volue_cubic_ang	406.23
PM7_Electron_Affinity_ev	0.449
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.536183523209308
OPENEYE_Name	(~{E})-~{N}-(4-guanidinobutyl)-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enamide
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)NCCCCN=C(N)N
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCCN=C(N)N)cc(c1O)OC
InChI	1/C16H24N4O4/c1-23-12-9-11(10-13(24-2)15(12)22)5-6-14(21)19-7-3-4-8-20-16(17)18/h5-6,9-10,22H,3-4,7-8H2,1-2H3,(H,19,21)(H4,17,18,20)/f/h19H,17-18H2
InChI_3D	1S/C16H24N4O4/c1-23-12-9-11(10-13(24-2)15(12)22)5-6-14(21)19-7-3-4-8-20-16(17)18/h5-6,9-10,22H,3-4,7-8H2,1-2H3,(H,19,21)(H4,17,18,20)/b6-5+
AuxInfo	1/1/N:11,12,14,13,7,8,16,15,1,2,3,4,5,9,6,10,18,19,20,17,21,22,23,24/E:(1,2)(9,10)(12,13)(17,18)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;;;;s13;s13;s14;d10s15;s10;s10;s9s16;d9;s6;s4s11;s5s12;s1;s2;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s22;/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;.866,-8.5,0;-2.3886,3.3732,0;1.7379,3.0001,0;1.7321,-6,0;1.7321,-5,0;1.7321,-7,0;1.7321,-4,0;1.7321,-8,0;.866,-9.5,0;0,-8,0;1.7321,-3,0;0,-3,0;0,3.0104,0;-2.3856,2.3732,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;1.299,-1.25,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.2321,-6,0;1.2321,-6,0;1.2321,-5,0;2.2321,-5,0;2.2321,-7,0;1.2321,-7,0;1.2321,-4,0;2.2321,-4,0;.433,-9.75,0;1.299,-9.75,0;-.433,-8.25,0;0,-7.5,0;2.1651,-2.75,0;-.433,3.2604,0;
Duplicates	ChEBI191190_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p0.sdf