CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189139_p0 (103388)

Formula C₁₄H₁₇NO

MW 215.29

InChIKey MVQFCMRATNPGQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.6511

PSA 20.31

MR 65.9455

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.83996

PM7_Total_Energy_ev -2429.95603

PM7_Electronic_Energy_ev -16256.26595

PM7_Dipole_Debye 5.02089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.107

PM7_LUMO_Energy_ev -0.075

PM7_COSMO_Area_square_ang 252.14

PM7_COSMO_Volue_cubic_ang 277.74

PM7_Electron_Affinity_ev 0.075

PM7_Ionization_Energy_ev 8.107

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -4.091

PM7_Electronigativity_ev 4.091

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 2.0837003237051794

OPENEYE_Name (6~{E})-6-(dimethylaminomethylene)-8,9-dihydro-7~{H}-benzo[7]annulen-5-one

SMILES c1ccc2c(c1)C(=O)C(=CN(C)C)CCC2

Canonical_SMILES CN(/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

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/b12-10+

AuxInfo 1/0/N:13,14,2,1,12,4,10,11,3,9,6,8,5,7,15,16/E:(1,2)/rA:33nCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/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;/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;1.1664,-2.7762,0;-.4461,-3.4087,0;.1776,-2.627,0;1.6481,-2.1108,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-.682,-1.6214,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.241,-2.2818,0;1.0918,-3.2706,0;1.6608,-2.8508,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;

Duplicates ChEBI189139_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p0.sdf

Formula	C₁₄H₁₇NO
MW	215.29
InChIKey	MVQFCMRATNPGQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.6511
PSA	20.31
MR	65.9455
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.83996
PM7_Total_Energy_ev	-2429.95603
PM7_Electronic_Energy_ev	-16256.26595
PM7_Dipole_Debye	5.02089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.107
PM7_LUMO_Energy_ev	-0.075
PM7_COSMO_Area_square_ang	252.14
PM7_COSMO_Volue_cubic_ang	277.74
PM7_Electron_Affinity_ev	0.075
PM7_Ionization_Energy_ev	8.107
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-4.091
PM7_Electronigativity_ev	4.091
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	2.0837003237051794
OPENEYE_Name	(6~{E})-6-(dimethylaminomethylene)-8,9-dihydro-7~{H}-benzo[7]annulen-5-one
SMILES	c1ccc2c(c1)C(=O)C(=CN(C)C)CCC2
Canonical_SMILES	CN(/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
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/b12-10+
AuxInfo	1/0/N:13,14,2,1,12,4,10,11,3,9,6,8,5,7,15,16/E:(1,2)/rA:33nCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/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;/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;1.1664,-2.7762,0;-.4461,-3.4087,0;.1776,-2.627,0;1.6481,-2.1108,0;4.3887,-.7594,0;4.3936,.7462,0;3.0816,-1.5052,0;3.0902,1.506,0;-.682,-1.6214,0;1.2129,1.5927,0;1.821,1.4522,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;1.241,-2.2818,0;1.0918,-3.2706,0;1.6608,-2.8508,0;-.0552,-3.7205,0;-.8369,-3.0969,0;-.7579,-3.7996,0;
Duplicates	ChEBI189139_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189139_p0.sdf