CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191811 (2534148)

Formula C₂₅H₃₃NO₂

MW 379.54

InChIKey BIDZMJNIHUWMLS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

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 3.65

logP 6.5038

PSA 53.09

MR 122.4

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.79208

PM7_Total_Energy_ev -4293.19422

PM7_Electronic_Energy_ev -40429.1452

PM7_Dipole_Debye 4.2705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 389.52

PM7_COSMO_Volue_cubic_ang 529.72

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.699

PM7_Global_Hardness_ev 3.8495

PM7_Global_Softness_ev 0.25977399662293804

PM7_Chemical_Potential_ev -4.4455

PM7_Electronigativity_ev 4.4455

PM7_Back_Donation_Energy_ev -0.962375

PM7_Electrophilicity_ev 2.5668879399922067

OPENEYE_Name 6-hydroxy-2-methyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one

SMILES c1cc(cc2c1[nH]c(c(c2=O)CC=C(C)CCC=C(C)CCC=C(C)C)C)O

Canonical_SMILES C/C(=CCc1c(C)[nH]c2c(c1=O)cc(cc2)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C25H33NO2/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-14-22-20(5)26-24-15-13-21(27)16-23(24)25(22)28/h8,10,12-13,15-16,27H,6-7,9,11,14H2,1-5H3,(H,26,28)/f/h26H

InChI_3D 1S/C25H33NO2/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-14-22-20(5)26-24-15-13-21(27)16-23(24)25(22)28/h8,10,12-13,15-16,27H,6-7,9,11,14H2,1-5H3,(H,26,28)/b18-10+,19-12+

AuxInfo 1/1/N:18,19,20,17,16,22,23,11,25,12,24,10,2,21,1,3,14,15,13,9,6,8,4,5,7,26,28,27/E:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;d8;;;;w10;d11;w12;s9;s13;s14;s14;s15;s8s10;s11;s12;s13s23;s15s22;s5s9;d7;s6;s1;s2;s3;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2069,-1.017,0;8.6766,-.0365,0;7.7909,-3.5315,0;5.2013,-2.017,0;7.8134,.4684,0;8.6597,-3.0364,0;4.3535,1.4968,0;4.3325,-2.5121,0;7.819,1.4684,0;6.9445,-.0267,0;9.5229,-3.5413,0;4.3437,-.5122,0;8.671,-1.0364,0;6.9277,-3.0267,0;6.0645,-2.5218,0;8.6653,-2.0364,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;5.6413,-.7694,0;9.111,.2111,0;7.7881,-4.0315,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;4.0849,-2.0777,0;4.58,-2.9465,0;3.8981,-2.7597,0;8.319,1.4656,0;7.319,1.4712,0;7.8218,1.9684,0;6.697,.4077,0;7.1921,-.4612,0;6.5101,-.2743,0;9.7754,-3.1097,0;9.2705,-3.9729,0;9.9545,-3.7937,0;4.5961,-.0806,0;4.0913,-.9438,0;8.171,-1.0336,0;9.1709,-1.0393,0;7.1801,-2.5951,0;6.6753,-3.4583,0;5.8121,-2.9534,0;6.3169,-2.0902,0;9.1653,-2.0392,0;8.1654,-2.0336,0;2.614,2.0125,0;-.8646,-1.0013,0;

Duplicates CHEMBL5191811

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191811.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191811.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191811.sdf

Formula	C₂₅H₃₃NO₂
MW	379.54
InChIKey	BIDZMJNIHUWMLS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
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	3.65
logP	6.5038
PSA	53.09
MR	122.4
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.79208
PM7_Total_Energy_ev	-4293.19422
PM7_Electronic_Energy_ev	-40429.1452
PM7_Dipole_Debye	4.2705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	389.52
PM7_COSMO_Volue_cubic_ang	529.72
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.699
PM7_Global_Hardness_ev	3.8495
PM7_Global_Softness_ev	0.25977399662293804
PM7_Chemical_Potential_ev	-4.4455
PM7_Electronigativity_ev	4.4455
PM7_Back_Donation_Energy_ev	-0.962375
PM7_Electrophilicity_ev	2.5668879399922067
OPENEYE_Name	6-hydroxy-2-methyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]-1~{H}-quinolin-4-one
SMILES	c1cc(cc2c1[nH]c(c(c2=O)CC=C(C)CCC=C(C)CCC=C(C)C)C)O
Canonical_SMILES	C/C(=CCc1c(C)[nH]c2c(c1=O)cc(cc2)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C25H33NO2/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-14-22-20(5)26-24-15-13-21(27)16-23(24)25(22)28/h8,10,12-13,15-16,27H,6-7,9,11,14H2,1-5H3,(H,26,28)/f/h26H
InChI_3D	1S/C25H33NO2/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-14-22-20(5)26-24-15-13-21(27)16-23(24)25(22)28/h8,10,12-13,15-16,27H,6-7,9,11,14H2,1-5H3,(H,26,28)/b18-10+,19-12+
AuxInfo	1/1/N:18,19,20,17,16,22,23,11,25,12,24,10,2,21,1,3,14,15,13,9,6,8,4,5,7,26,28,27/E:(1,2)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;d8;;;;w10;d11;w12;s9;s13;s14;s14;s15;s8s10;s11;s12;s13s23;s15s22;s5s9;d7;s6;s1;s2;s3;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;5.2069,-1.017,0;8.6766,-.0365,0;7.7909,-3.5315,0;5.2013,-2.017,0;7.8134,.4684,0;8.6597,-3.0364,0;4.3535,1.4968,0;4.3325,-2.5121,0;7.819,1.4684,0;6.9445,-.0267,0;9.5229,-3.5413,0;4.3437,-.5122,0;8.671,-1.0364,0;6.9277,-3.0267,0;6.0645,-2.5218,0;8.6653,-2.0364,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;5.6413,-.7694,0;9.111,.2111,0;7.7881,-4.0315,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;4.0849,-2.0777,0;4.58,-2.9465,0;3.8981,-2.7597,0;8.319,1.4656,0;7.319,1.4712,0;7.8218,1.9684,0;6.697,.4077,0;7.1921,-.4612,0;6.5101,-.2743,0;9.7754,-3.1097,0;9.2705,-3.9729,0;9.9545,-3.7937,0;4.5961,-.0806,0;4.0913,-.9438,0;8.171,-1.0336,0;9.1709,-1.0393,0;7.1801,-2.5951,0;6.6753,-3.4583,0;5.8121,-2.9534,0;6.3169,-2.0902,0;9.1653,-2.0392,0;8.1654,-2.0336,0;2.614,2.0125,0;-.8646,-1.0013,0;
Duplicates	CHEMBL5191811
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191811.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191811.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191811.sdf