CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190551_t1 (2532788)

Formula C₂₄H₂₃NO

MW 341.45

InChIKey KETWMVGDCKTVCC-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 5.7634

PSA 32.86

MR 112.799

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.07573

PM7_Total_Energy_ev -3738.56781

PM7_Electronic_Energy_ev -29905.46561

PM7_Dipole_Debye 6.11225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 384.42

PM7_COSMO_Volue_cubic_ang 448.93

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -4.6395

PM7_Electronigativity_ev 4.6395

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 2.6695969552275827

OPENEYE_Name 2-[(1~{E},3~{E})-6-[2-[(~{E})-prop-1-enyl]phenyl]hexa-1,3-dienyl]-1~{H}-quinolin-4-one

SMILES c1ccc2c(c1)c(=O)cc([nH]2)C=CC=CCCc3ccccc3C=CC

Canonical_SMILES C/C=C/c1ccccc1CC/C=C/C=C/c1cc(=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/h2-4,6-11,13-18H,5,12H2,1H3,(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/h2-4,6-11,13-18H,5,12H2,1H3,(H,25,26)/b4-3+,11-2+,15-6+

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;;w17;w16;s17;s18;s19;s11s20;s15w21;s12s15;d14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;s18;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s25;/rC:;11.3013,3.4649,0;11.2989,2.4649,0;0,1.0089,0;.8707,-.4993,0;10.4394,3.9721,0;10.4257,1.967,0;.8707,1.5185,0;1.7371,0,0;9.5662,3.4741,0;9.5549,2.469,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;8.7043,3.9813,0;6.9489,.9829,0;6.0855,1.4875,0;8.7126,4.9812,0;7.8175,1.4783,0;5.2168,.9922,0;7.8508,5.4884,0;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;11.7309,2.2132,0;-.4338,1.2576,0;.8712,-.9993,0;10.4428,4.4721,0;10.4245,1.467,0;.8707,2.0185,0;3.9121,-.2597,0;8.2693,3.7349,0;6.9462,.4829,0;6.0882,1.9875,0;9.1477,5.2277,0;7.5698,1.9126,0;8.0652,1.044,0;5.2142,.4922,0;8.1043,5.9193,0;7.5972,5.0575,0;7.4198,5.742,0;8.9339,1.5393,0;8.4385,2.408,0;4.3561,1.9968,0;2.614,2.0125,0;

Duplicates CHEMBL5190551_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t1.sdf

Formula	C₂₄H₂₃NO
MW	341.45
InChIKey	KETWMVGDCKTVCC-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	5.7634
PSA	32.86
MR	112.799
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.07573
PM7_Total_Energy_ev	-3738.56781
PM7_Electronic_Energy_ev	-29905.46561
PM7_Dipole_Debye	6.11225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	384.42
PM7_COSMO_Volue_cubic_ang	448.93
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-4.6395
PM7_Electronigativity_ev	4.6395
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	2.6695969552275827
OPENEYE_Name	2-[(1~{E},3~{E})-6-[2-[(~{E})-prop-1-enyl]phenyl]hexa-1,3-dienyl]-1~{H}-quinolin-4-one
SMILES	c1ccc2c(c1)c(=O)cc([nH]2)C=CC=CCCc3ccccc3C=CC
Canonical_SMILES	C/C=C/c1ccccc1CC/C=C/C=C/c1cc(=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/h2-4,6-11,13-18H,5,12H2,1H3,(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/h2-4,6-11,13-18H,5,12H2,1H3,(H,25,26)/b4-3+,11-2+,15-6+
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;;w17;w16;s17;s18;s19;s11s20;s15w21;s12s15;d14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s16;s17;s18;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s25;/rC:;11.3013,3.4649,0;11.2989,2.4649,0;0,1.0089,0;.8707,-.4993,0;10.4394,3.9721,0;10.4257,1.967,0;.8707,1.5185,0;1.7371,0,0;9.5662,3.4741,0;9.5549,2.469,0;1.7414,1.0089,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;8.7043,3.9813,0;6.9489,.9829,0;6.0855,1.4875,0;8.7126,4.9812,0;7.8175,1.4783,0;5.2168,.9922,0;7.8508,5.4884,0;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;11.7309,2.2132,0;-.4338,1.2576,0;.8712,-.9993,0;10.4428,4.4721,0;10.4245,1.467,0;.8707,2.0185,0;3.9121,-.2597,0;8.2693,3.7349,0;6.9462,.4829,0;6.0882,1.9875,0;9.1477,5.2277,0;7.5698,1.9126,0;8.0652,1.044,0;5.2142,.4922,0;8.1043,5.9193,0;7.5972,5.0575,0;7.4198,5.742,0;8.9339,1.5393,0;8.4385,2.408,0;4.3561,1.9968,0;2.614,2.0125,0;
Duplicates	CHEMBL5190551_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190551_t1.sdf