CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190551_t0 (2532787)

Formula C₂₄H₂₃NO

MW 341.45

InChIKey QHXGGYPKIQAGGZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 6

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 1

XLogP3 0

XLogP 5.67

logP 5.4588

PSA 32.86

MR 112.007

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.09193

PM7_Total_Energy_ev -3738.63183

PM7_Electronic_Energy_ev -31832.22716

PM7_Dipole_Debye 6.30134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 358.73

PM7_COSMO_Volue_cubic_ang 455.28

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 8.244

PM7_Global_Hardness_ev 4.122

PM7_Global_Softness_ev 0.242600679281902

PM7_Chemical_Potential_ev -4.513

PM7_Electronigativity_ev 4.513

PM7_Back_Donation_Energy_ev -1.0305

PM7_Electrophilicity_ev 2.4705445172246483

OPENEYE_Name 2-[(2~{Z},4~{E})-6-[2-[(~{E})-prop-1-enyl]phenyl]hexa-2,4-dienyl]-1~{H}-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)cc([nH]2)CC=CC=CCc3ccccc3C=CC

Canonical_SMILES C/C=C/c1ccccc1C/C=C/C=CCc1cc(=O)c2c([nH]1)cccc2

InChI 1/C24H23NO/c1-2-11-19-13-7-8-14-20(19)12-5-3-4-6-15-21-18-24(26)22-16-9-10-17-23(22)25-21/h2-11,13-14,16-18H,12,15H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H23NO/c1-2-11-19-13-7-8-14-20(19)12-5-3-4-6-15-21-18-24(26)22-16-9-10-17-23(22)25-21/h2-11,13-14,16-18H,12,15H2,1H3,(H,25,26)/b5-3+,6-4-,11-2+

AuxInfo 1/1/N:22,19,17,18,20,21,2,3,1,4,16,23,6,7,24,5,8,13,10,11,15,9,12,14,25,26/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;s9s13;d13;s10;;s17;w16;w17;w18;s19;s11s20;s15s21;s12s15;d14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:;11.3013,3.4649,0;10.4394,3.9721,0;0,1.0089,0;.8707,-.4993,0;11.2989,2.4649,0;9.5662,3.4741,0;.8707,1.5185,0;1.7371,0,0;10.4257,1.967,0;9.5549,2.469,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;10.4233,.967,0;6.9542,1.9829,0;6.0855,1.4875,0;11.2881,.4649,0;7.8175,1.4783,0;5.2222,1.9921,0;11.2857,-.5351,0;8.6862,1.9737,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;11.7356,3.7126,0;10.4428,4.4721,0;-.4338,1.2576,0;.8712,-.9993,0;11.7309,2.2132,0;9.1353,3.7277,0;.8707,2.0185,0;3.9121,-.2597,0;9.9897,.718,0;6.9569,2.4829,0;6.0828,.9875,0;11.7217,.7139,0;7.8149,.9783,0;5.2248,2.4921,0;11.7857,-.5363,0;10.7857,-.5339,0;11.2845,-1.0351,0;8.4385,2.408,0;8.9339,1.5393,0;4.1058,1.9311,0;4.6012,1.0624,0;2.614,2.0125,0;

Duplicates CHEMBL5190551_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t0.sdf

Formula	C₂₄H₂₃NO
MW	341.45
InChIKey	QHXGGYPKIQAGGZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	6
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	1
XLogP3	0
XLogP	5.67
logP	5.4588
PSA	32.86
MR	112.007
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.09193
PM7_Total_Energy_ev	-3738.63183
PM7_Electronic_Energy_ev	-31832.22716
PM7_Dipole_Debye	6.30134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	358.73
PM7_COSMO_Volue_cubic_ang	455.28
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	8.244
PM7_Global_Hardness_ev	4.122
PM7_Global_Softness_ev	0.242600679281902
PM7_Chemical_Potential_ev	-4.513
PM7_Electronigativity_ev	4.513
PM7_Back_Donation_Energy_ev	-1.0305
PM7_Electrophilicity_ev	2.4705445172246483
OPENEYE_Name	2-[(2~{Z},4~{E})-6-[2-[(~{E})-prop-1-enyl]phenyl]hexa-2,4-dienyl]-1~{H}-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)cc([nH]2)CC=CC=CCc3ccccc3C=CC
Canonical_SMILES	C/C=C/c1ccccc1C/C=C/C=CCc1cc(=O)c2c([nH]1)cccc2
InChI	1/C24H23NO/c1-2-11-19-13-7-8-14-20(19)12-5-3-4-6-15-21-18-24(26)22-16-9-10-17-23(22)25-21/h2-11,13-14,16-18H,12,15H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H23NO/c1-2-11-19-13-7-8-14-20(19)12-5-3-4-6-15-21-18-24(26)22-16-9-10-17-23(22)25-21/h2-11,13-14,16-18H,12,15H2,1H3,(H,25,26)/b5-3+,6-4-,11-2+
AuxInfo	1/1/N:22,19,17,18,20,21,2,3,1,4,16,23,6,7,24,5,8,13,10,11,15,9,12,14,25,26/F:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;s9s13;d13;s10;;s17;w16;w17;w18;s19;s11s20;s15s21;s12s15;d14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:;11.3013,3.4649,0;10.4394,3.9721,0;0,1.0089,0;.8707,-.4993,0;11.2989,2.4649,0;9.5662,3.4741,0;.8707,1.5185,0;1.7371,0,0;10.4257,1.967,0;9.5549,2.469,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;10.4233,.967,0;6.9542,1.9829,0;6.0855,1.4875,0;11.2881,.4649,0;7.8175,1.4783,0;5.2222,1.9921,0;11.2857,-.5351,0;8.6862,1.9737,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;11.7356,3.7126,0;10.4428,4.4721,0;-.4338,1.2576,0;.8712,-.9993,0;11.7309,2.2132,0;9.1353,3.7277,0;.8707,2.0185,0;3.9121,-.2597,0;9.9897,.718,0;6.9569,2.4829,0;6.0828,.9875,0;11.7217,.7139,0;7.8149,.9783,0;5.2248,2.4921,0;11.7857,-.5363,0;10.7857,-.5339,0;11.2845,-1.0351,0;8.4385,2.408,0;8.9339,1.5393,0;4.1058,1.9311,0;4.6012,1.0624,0;2.614,2.0125,0;
Duplicates	CHEMBL5190551_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t0.sdf