CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184762_p7 (99458)

Formula C₁₂H₁₇N₂O₂

MW 221.28

InChIKey MVBCCIZQSRNCTD-FULCWJKCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 0.5445

PSA 76.97

MR 64.7508

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.73186

PM7_Total_Energy_ev -2660.27524

PM7_Electronic_Energy_ev -16219.96815

PM7_Dipole_Debye 16.54443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.494

PM7_LUMO_Energy_ev -3.449

PM7_COSMO_Area_square_ang 265.77

PM7_COSMO_Volue_cubic_ang 278.32

PM7_Electron_Affinity_ev 3.449

PM7_Ionization_Energy_ev 11.494

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -7.4715

PM7_Electronigativity_ev 7.4715

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 6.9388828154133

OPENEYE_Name 3-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propylammonium

SMILES c1cc(ccc1C=CC(=O)NCCC[NH3+])O

Canonical_SMILES [NH3+]CCCNC(=O)/C=C/c1ccc(cc1)O

InChI 1/C12H16N2O2/c13-8-1-9-14-12(16)7-4-10-2-5-11(15)6-3-10/h2-7,15H,1,8-9,13H2,(H,14,16)/p+1/fC12H17N2O2/h13-14H/q+1

InChI_3D 1S/C12H16N2O2/c13-8-1-9-14-12(16)7-4-10-2-5-11(15)6-3-10/h2-7,15H,1,8-9,13H2,(H,14,16)/p+1/b7-4+

AuxInfo 1/1/N:10,1,2,7,3,4,8,11,12,5,6,9,13,14,16,15/E:(2,3)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s9s12;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s13;/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;1.7321,-5,0;1.7321,-6,0;1.7321,-4,0;1.7321,-7,0;1.7321,-3,0;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;1.2321,-5,0;2.2321,-5,0;1.2321,-6,0;2.2321,-6,0;1.2321,-4,0;2.2321,-4,0;1.2321,-7,0;2.2321,-7,0;2.1651,-2.75,0;-.433,3.2604,0;1.7321,-7.5,0;

Duplicates ChEBI184762_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p7.sdf

Formula	C₁₂H₁₇N₂O₂
MW	221.28
InChIKey	MVBCCIZQSRNCTD-FULCWJKCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	0.5445
PSA	76.97
MR	64.7508
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.73186
PM7_Total_Energy_ev	-2660.27524
PM7_Electronic_Energy_ev	-16219.96815
PM7_Dipole_Debye	16.54443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.494
PM7_LUMO_Energy_ev	-3.449
PM7_COSMO_Area_square_ang	265.77
PM7_COSMO_Volue_cubic_ang	278.32
PM7_Electron_Affinity_ev	3.449
PM7_Ionization_Energy_ev	11.494
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-7.4715
PM7_Electronigativity_ev	7.4715
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	6.9388828154133
OPENEYE_Name	3-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propylammonium
SMILES	c1cc(ccc1C=CC(=O)NCCC[NH3+])O
Canonical_SMILES	[NH3+]CCCNC(=O)/C=C/c1ccc(cc1)O
InChI	1/C12H16N2O2/c13-8-1-9-14-12(16)7-4-10-2-5-11(15)6-3-10/h2-7,15H,1,8-9,13H2,(H,14,16)/p+1/fC12H17N2O2/h13-14H/q+1
InChI_3D	1S/C12H16N2O2/c13-8-1-9-14-12(16)7-4-10-2-5-11(15)6-3-10/h2-7,15H,1,8-9,13H2,(H,14,16)/p+1/b7-4+
AuxInfo	1/1/N:10,1,2,7,3,4,8,11,12,5,6,9,13,14,16,15/E:(2,3)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s10;s11;s9s12;d9;s6;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s13;/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;1.7321,-5,0;1.7321,-6,0;1.7321,-4,0;1.7321,-7,0;1.7321,-3,0;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;1.2321,-5,0;2.2321,-5,0;1.2321,-6,0;2.2321,-6,0;1.2321,-4,0;2.2321,-4,0;1.2321,-7,0;2.2321,-7,0;2.1651,-2.75,0;-.433,3.2604,0;1.7321,-7.5,0;
Duplicates	ChEBI184762_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184762_p7.sdf