CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29472 (8673)

Formula C₁₆H₂₁NO₂

MW 259.35

InChIKey CEIUIHOQDSVZJQ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.7466

PSA 53.09

MR 80.3997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.07337

PM7_Total_Energy_ev -3026.1375

PM7_Electronic_Energy_ev -20593.73094

PM7_Dipole_Debye 5.06209

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 315.21

PM7_COSMO_Volue_cubic_ang 334.54

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.6467536217824343

OPENEYE_Name 2-heptyl-3-hydroxy-1~{H}-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)c(c([nH]2)CCCCCCC)O

Canonical_SMILES CCCCCCCc1[nH]c2ccccc2c(=O)c1O

InChI 1/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)

AuxInfo 1/1/N:10,12,14,16,15,13,1,2,3,4,11,5,6,9,7,8,17,18,19/F:m/rA:40nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;;s9;s10;s11;s12;s13;s14s15;s6s9;d7;s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;9.5656,4.469,0;4.3535,1.4968,0;8.6969,3.9736,0;5.2222,1.9921,0;7.8282,3.4783,0;6.0908,2.4875,0;6.9595,2.9829,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;9.3179,4.9034,0;9.8132,4.0347,0;9.9999,4.7167,0;4.1058,1.9311,0;4.6012,1.0624,0;8.9446,3.5393,0;8.4492,4.408,0;4.9745,2.4265,0;5.4698,1.5578,0;8.0759,3.0439,0;7.5805,3.9126,0;5.8432,2.9219,0;6.3385,2.0532,0;7.2072,2.5486,0;6.7118,3.4172,0;2.614,2.0125,0;4.7781,-.2646,0;

Duplicates ChEBI29472

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29472.sdf

Formula	C₁₆H₂₁NO₂
MW	259.35
InChIKey	CEIUIHOQDSVZJQ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.7466
PSA	53.09
MR	80.3997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.07337
PM7_Total_Energy_ev	-3026.1375
PM7_Electronic_Energy_ev	-20593.73094
PM7_Dipole_Debye	5.06209
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	315.21
PM7_COSMO_Volue_cubic_ang	334.54
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.6467536217824343
OPENEYE_Name	2-heptyl-3-hydroxy-1~{H}-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)c(c([nH]2)CCCCCCC)O
Canonical_SMILES	CCCCCCCc1[nH]c2ccccc2c(=O)c1O
InChI	1/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)
AuxInfo	1/1/N:10,12,14,16,15,13,1,2,3,4,11,5,6,9,7,8,17,18,19/F:m/rA:40nCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;d8;;s9;s10;s11;s12;s13;s14s15;s6s9;d7;s8;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;9.5656,4.469,0;4.3535,1.4968,0;8.6969,3.9736,0;5.2222,1.9921,0;7.8282,3.4783,0;6.0908,2.4875,0;6.9595,2.9829,0;2.6125,1.5125,0;2.5983,-1.5053,0;4.3437,-.5122,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;9.3179,4.9034,0;9.8132,4.0347,0;9.9999,4.7167,0;4.1058,1.9311,0;4.6012,1.0624,0;8.9446,3.5393,0;8.4492,4.408,0;4.9745,2.4265,0;5.4698,1.5578,0;8.0759,3.0439,0;7.5805,3.9126,0;5.8432,2.9219,0;6.3385,2.0532,0;7.2072,2.5486,0;6.7118,3.4172,0;2.614,2.0125,0;4.7781,-.2646,0;
Duplicates	ChEBI29472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29472.sdf