CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199406_s0 (2542365)

Formula C₂₄H₃₇NO

MW 355.56

InChIKey IBGMXUJHMHPFEH-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 14

Chiral_Centers 1

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 1

XLogP3 0

XLogP 7.22

logP 7.01

PSA 20.31

MR 118.489

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.27591

PM7_Total_Energy_ev -3929.72322

PM7_Electronic_Energy_ev -36575.59951

PM7_Dipole_Debye 4.63008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 405.79

PM7_COSMO_Volue_cubic_ang 517.03

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -4.22

PM7_Electronigativity_ev 4.22

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 2.212223602484472

OPENEYE_Name (1~{R},2~{R})-1-methyl-2-[(~{Z})-tetradec-4-enyl]-2,3-dihydroquinolin-4-one

SMILES c1ccc2c(c1)C(=O)CC(N2C)CCCC=CCCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=CCCC[C@@H]1CC(=O)c2c(N1C)cccc2

InChI 1/C24H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25(21)2/h11-12,15-16,18-19,21H,3-10,13-14,17,20H2,1-2H3

InChI_3D 1S/C24H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25(21)2/h11-12,15-16,18-19,21H,3-10,13-14,17,20H2,1-2H3/b12-11-/t21-/m1/s1

AuxInfo 1/0/N:12,13,17,20,22,24,23,21,19,15,9,8,14,18,1,2,16,3,4,10,11,5,6,7,25,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;s7;s10;;;s8;s9;s11;s12;s14s16;s15;s17;s19;s20;s21;s22s23;s6s11s13;d7;s1;s2;s3;s4;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/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;5.1348,5.4556,0;6.1206,5.6237,0;3.4805,-.0073,0;3.4848,1.0014,0;13.9698,3.7825,0;2.6154,2.5125,0;4.7874,4.5179,0;6.4679,6.5614,0;4.0927,2.6424,0;13.032,4.1299,0;4.44,3.5802,0;7.4056,6.214,0;12.0943,4.4772,0;8.3434,5.8667,0;11.1566,4.8246,0;9.2811,5.5193,0;10.2188,5.1719,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.8156,5.8405,0;6.4398,5.2388,0;3.9733,.077,0;3.6487,-.4782,0;3.9768,.9121,0;14.1434,4.2514,0;13.7961,3.3136,0;14.4386,3.6088,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;5.2563,4.3442,0;4.3185,4.6916,0;6.6416,7.0303,0;5.999,6.7351,0;3.6238,2.8161,0;4.5615,2.4687,0;12.8583,3.661,0;13.2057,4.5987,0;4.9089,3.4065,0;3.9712,3.7538,0;7.5793,6.6829,0;7.232,5.7452,0;11.9206,4.0084,0;12.268,4.9461,0;8.5171,6.3355,0;8.1697,5.3978,0;10.9829,4.3557,0;11.3302,5.2934,0;9.4548,5.9882,0;9.1074,5.0504,0;10.0452,4.7031,0;10.3925,5.6408,0;

Duplicates CHEMBL5199406_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199406_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199406_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199406_s0.sdf

Formula	C₂₄H₃₇NO
MW	355.56
InChIKey	IBGMXUJHMHPFEH-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	14
Chiral_Centers	1
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	1
XLogP3	0
XLogP	7.22
logP	7.01
PSA	20.31
MR	118.489
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.27591
PM7_Total_Energy_ev	-3929.72322
PM7_Electronic_Energy_ev	-36575.59951
PM7_Dipole_Debye	4.63008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	405.79
PM7_COSMO_Volue_cubic_ang	517.03
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-4.22
PM7_Electronigativity_ev	4.22
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	2.212223602484472
OPENEYE_Name	(1~{R},2~{R})-1-methyl-2-[(~{Z})-tetradec-4-enyl]-2,3-dihydroquinolin-4-one
SMILES	c1ccc2c(c1)C(=O)CC(N2C)CCCC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCC[C@@H]1CC(=O)c2c(N1C)cccc2
InChI	1/C24H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25(21)2/h11-12,15-16,18-19,21H,3-10,13-14,17,20H2,1-2H3
InChI_3D	1S/C24H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-21-20-24(26)22-18-15-16-19-23(22)25(21)2/h11-12,15-16,18-19,21H,3-10,13-14,17,20H2,1-2H3/b12-11-/t21-/m1/s1
AuxInfo	1/0/N:12,13,17,20,22,24,23,21,19,15,9,8,14,18,1,2,16,3,4,10,11,5,6,7,25,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;w8;s7;s10;;;s8;s9;s11;s12;s14s16;s15;s17;s19;s20;s21;s22s23;s6s11s13;d7;s1;s2;s3;s4;s8;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/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;5.1348,5.4556,0;6.1206,5.6237,0;3.4805,-.0073,0;3.4848,1.0014,0;13.9698,3.7825,0;2.6154,2.5125,0;4.7874,4.5179,0;6.4679,6.5614,0;4.0927,2.6424,0;13.032,4.1299,0;4.44,3.5802,0;7.4056,6.214,0;12.0943,4.4772,0;8.3434,5.8667,0;11.1566,4.8246,0;9.2811,5.5193,0;10.2188,5.1719,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;4.8156,5.8405,0;6.4398,5.2388,0;3.9733,.077,0;3.6487,-.4782,0;3.9768,.9121,0;14.1434,4.2514,0;13.7961,3.3136,0;14.4386,3.6088,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;5.2563,4.3442,0;4.3185,4.6916,0;6.6416,7.0303,0;5.999,6.7351,0;3.6238,2.8161,0;4.5615,2.4687,0;12.8583,3.661,0;13.2057,4.5987,0;4.9089,3.4065,0;3.9712,3.7538,0;7.5793,6.6829,0;7.232,5.7452,0;11.9206,4.0084,0;12.268,4.9461,0;8.5171,6.3355,0;8.1697,5.3978,0;10.9829,4.3557,0;11.3302,5.2934,0;9.4548,5.9882,0;9.1074,5.0504,0;10.0452,4.7031,0;10.3925,5.6408,0;
Duplicates	CHEMBL5199406_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199406_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199406_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199406_s0.sdf