CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189139_p7 (103389)

Formula C₁₄H₁₈NO

MW 216.3

InChIKey MVQFCMRATNPGQC-DZZXAURENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 1.234

PSA 21.51

MR 67.2032

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.36938

PM7_Total_Energy_ev -2436.84548

PM7_Electronic_Energy_ev -16615.15318

PM7_Dipole_Debye 13.00538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.354

PM7_LUMO_Energy_ev -4.551

PM7_COSMO_Area_square_ang 254.72

PM7_COSMO_Volue_cubic_ang 285.33

PM7_Electron_Affinity_ev 4.551

PM7_Ionization_Energy_ev 12.354

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -8.4525

PM7_Electronigativity_ev 8.4525

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 9.15606257208766

OPENEYE_Name dimethyl-[(~{E})-(5-oxo-8,9-dihydro-7~{H}-benzo[7]annulen-6-ylidene)methyl]ammonium

SMILES c1ccc2c(c1)C(=O)C(=C[NH+](C)C)CCC2

Canonical_SMILES C[NH+](/C=C/1CCCc2c(C1=O)cccc2)C

InChI 1/C14H17NO/c1-15(2)10-12-8-5-7-11-6-3-4-9-13(11)14(12)16/h3-4,6,9-10H,5,7-8H2,1-2H3/p+1/fC14H18NO/h15H/q+1

InChI_3D 1S/C14H17NO/c1-15(2)10-12-8-5-7-11-6-3-4-9-13(11)14(12)16/h3-4,6,9-10H,5,7-8H2,1-2H3/p+1/b12-10+

AuxInfo 1/1/N:13,14,2,1,12,4,10,11,3,9,6,8,5,7,15,16/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w8;s6;s8;s10s11;;;s9s13s14;d7;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;-2.1652,-1.3976,0;-1.3256,-2.5356,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-2.0906,-.9032,0;-2.6596,-1.323,0;-2.2398,-1.892,0;-1.82,-2.461,0;-1.4002,-3.03,0;-.8312,-2.6102,0;-1.1018,-1.0524,0;

Duplicates ChEBI189139_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p7.sdf

Formula	C₁₄H₁₈NO
MW	216.3
InChIKey	MVQFCMRATNPGQC-DZZXAURENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	1.234
PSA	21.51
MR	67.2032
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.36938
PM7_Total_Energy_ev	-2436.84548
PM7_Electronic_Energy_ev	-16615.15318
PM7_Dipole_Debye	13.00538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.354
PM7_LUMO_Energy_ev	-4.551
PM7_COSMO_Area_square_ang	254.72
PM7_COSMO_Volue_cubic_ang	285.33
PM7_Electron_Affinity_ev	4.551
PM7_Ionization_Energy_ev	12.354
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-8.4525
PM7_Electronigativity_ev	8.4525
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	9.15606257208766
OPENEYE_Name	dimethyl-[(~{E})-(5-oxo-8,9-dihydro-7~{H}-benzo[7]annulen-6-ylidene)methyl]ammonium
SMILES	c1ccc2c(c1)C(=O)C(=C[NH+](C)C)CCC2
Canonical_SMILES	C[NH+](/C=C/1CCCc2c(C1=O)cccc2)C
InChI	1/C14H17NO/c1-15(2)10-12-8-5-7-11-6-3-4-9-13(11)14(12)16/h3-4,6,9-10H,5,7-8H2,1-2H3/p+1/fC14H18NO/h15H/q+1
InChI_3D	1S/C14H17NO/c1-15(2)10-12-8-5-7-11-6-3-4-9-13(11)14(12)16/h3-4,6,9-10H,5,7-8H2,1-2H3/p+1/b12-10+
AuxInfo	1/1/N:13,14,2,1,12,4,10,11,3,9,6,8,5,7,15,16/E:(1,2)/F:m/E:m/rA:34nCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;w8;s6;s8;s10s11;;;s9s13s14;d7;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:3.9567,-.5076,0;3.9596,.4979,0;3.0837,-1.0052,0;3.0895,1.006,0;2.2192,-.5026,0;2.222,.5029,0;1.4241,-1.1362,0;.436,-.9143,0;-.1876,-1.696,0;1.429,1.1418,0;;.4384,.9159,0;-2.1652,-1.3976,0;-1.3256,-2.5356,0;-1.1764,-1.5468,0;1.6481,-2.1108,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-.005,-2.1615,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;-2.0906,-.9032,0;-2.6596,-1.323,0;-2.2398,-1.892,0;-1.82,-2.461,0;-1.4002,-3.03,0;-.8312,-2.6102,0;-1.1018,-1.0524,0;
Duplicates	ChEBI189139_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p7.sdf