CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191190_p7 (105051)

Formula C₁₆H₂₅N₄O₄

MW 337.4

InChIKey RMPWIMTWMOPCAR-ZWQAPCCXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 2.5981

PSA 143.68

MR 93.4462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.3962

PM7_Total_Energy_ev -4221.76428

PM7_Electronic_Energy_ev -30464.15591

PM7_Dipole_Debye 29.43401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.185

PM7_LUMO_Energy_ev -4.148

PM7_COSMO_Area_square_ang 386.33

PM7_COSMO_Volue_cubic_ang 410.17

PM7_Electron_Affinity_ev 4.148

PM7_Ionization_Energy_ev 10.185

PM7_Energy_Gap_ev 6.037

PM7_Global_Hardness_ev 3.0185

PM7_Global_Softness_ev 0.3312903760145768

PM7_Chemical_Potential_ev -7.1665

PM7_Electronigativity_ev 7.1665

PM7_Back_Donation_Energy_ev -0.754625

PM7_Electrophilicity_ev 8.507325202915355

OPENEYE_Name diaminomethylene-[4-[[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]amino]butyl]ammonium

SMILES c1c(cc(c(c1OC)O)OC)C=CC(=O)NCCCC[NH+]=C(N)N

Canonical_SMILES COc1cc(/C=C/C(=O)NCCCC[NH]=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)/p+1/fC16H25N4O4/h19-20H,17-18H2/q+1

InChI_3D 1S/C16H25N4O4/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/h5-6,9-10,20,22H,3-4,7-8,17-18H2,1-2H3,(H,19,21)/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:49nCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;0,-6,0;0,-5,0;0,-7,0;0,-4,0;0,-8,0;.866,-9.5,0;1.732,-8,0;0,-3,0;1.7321,-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;-.5,-6,0;.5,-6,0;.5,-5,0;-.5,-5,0;-.5,-7,0;.5,-7,0;.5,-4,0;-.5,-4,0;.433,-9.75,0;1.299,-9.75,0;2.1651,-8.25,0;1.732,-7.5,0;-.433,-2.75,0;-.433,3.2604,0;-.433,-8.25,0;

Duplicates ChEBI191190_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p7.sdf

Formula	C₁₆H₂₅N₄O₄
MW	337.4
InChIKey	RMPWIMTWMOPCAR-ZWQAPCCXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	2.5981
PSA	143.68
MR	93.4462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.3962
PM7_Total_Energy_ev	-4221.76428
PM7_Electronic_Energy_ev	-30464.15591
PM7_Dipole_Debye	29.43401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.185
PM7_LUMO_Energy_ev	-4.148
PM7_COSMO_Area_square_ang	386.33
PM7_COSMO_Volue_cubic_ang	410.17
PM7_Electron_Affinity_ev	4.148
PM7_Ionization_Energy_ev	10.185
PM7_Energy_Gap_ev	6.037
PM7_Global_Hardness_ev	3.0185
PM7_Global_Softness_ev	0.3312903760145768
PM7_Chemical_Potential_ev	-7.1665
PM7_Electronigativity_ev	7.1665
PM7_Back_Donation_Energy_ev	-0.754625
PM7_Electrophilicity_ev	8.507325202915355
OPENEYE_Name	diaminomethylene-[4-[[(~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoyl]amino]butyl]ammonium
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)NCCCC[NH+]=C(N)N
Canonical_SMILES	COc1cc(/C=C/C(=O)NCCCC[NH]=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)/p+1/fC16H25N4O4/h19-20H,17-18H2/q+1
InChI_3D	1S/C16H25N4O4/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/h5-6,9-10,20,22H,3-4,7-8,17-18H2,1-2H3,(H,19,21)/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:49nCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;0,-6,0;0,-5,0;0,-7,0;0,-4,0;0,-8,0;.866,-9.5,0;1.732,-8,0;0,-3,0;1.7321,-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;-.5,-6,0;.5,-6,0;.5,-5,0;-.5,-5,0;-.5,-7,0;.5,-7,0;.5,-4,0;-.5,-4,0;.433,-9.75,0;1.299,-9.75,0;2.1651,-8.25,0;1.732,-7.5,0;-.433,-2.75,0;-.433,3.2604,0;-.433,-8.25,0;
Duplicates	ChEBI191190_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191190_p7.sdf