CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12640 (10415)

Formula C₂₉H₂₂ClN₃O₂

MW 479.96

InChIKey JAHDAIPFBPPQHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.72

logP 4.8579

PSA 60.05

MR 139.883

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.21039

PM7_Total_Energy_ev -5272.253

PM7_Electronic_Energy_ev -49907.58907

PM7_Dipole_Debye 5.32685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 455.67

PM7_COSMO_Volue_cubic_ang 571.77

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.133

PM7_Global_Hardness_ev 4.0665

PM7_Global_Softness_ev 0.24591171769334808

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.016625

PM7_Electrophilicity_ev 3.0511917189229067

OPENEYE_Name 6-[(~{R})-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-quinolin-2-one

SMILES C#Cc1cccc(c1)c2c3cc(ccc3n(c(=O)c2)C)C(c4ccc(cc4)Cl)(c5cncn5C)O

Canonical_SMILES C#Cc1cccc(c1)c1cc(=O)n(c2c1cc(cc2)[C@@](c1cncn1C)(c1ccc(cc1)Cl)O)C

InChI 1/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3

InChI_3D 1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1

AuxInfo 1/0/N:1,27,28,2,3,4,5,7,8,6,10,11,9,12,13,24,14,15,16,17,19,20,22,25,18,21,23,26,29,35,30,31,32,33,34/E:(8,9)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;d6;d7;s8;;;;;s2s4d12;d5s12;s13;s7d8;s6d13;s9d18;s10d11;d14;;s17s18d24;s24;;;s19s20s23;s14d15;s15s23s27;s21s26s28;d26;s29;s22;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s27;s27;s27;s28;s28;s28;s34;/rC:5.1782,-4.7851,0;4.3157,-4.2791,0;1.7182,-3.7633,0;2.5829,-4.2656,0;1.7238,-2.7581,0;0,1.0089,0;-3.3915,.6327,0;-1.8902,1.5024,0;.8707,1.5185,0;-3.8954,1.5025,0;-2.3941,2.3722,0;3.4588,-2.7678,0;.8707,-.4993,0;-3.9414,-1.3463,0;-4.1109,-2.9592,0;3.4532,-3.773,0;2.5941,-2.2553,0;1.7371,0,0;-2.3915,.637,0;;1.7414,1.0089,0;-3.3992,2.3766,0;-3.0285,-1.7544,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-1.825,-3.9173,0;2.6154,2.5125,0;-1.5143,-.8772,0;-4.6107,-2.0912,0;-3.1286,-2.7497,0;2.6125,1.5125,0;4.3535,1.4968,0;-1.013,-1.7425,0;-3.9005,3.2419,0;5.6094,-5.0382,0;1.2842,-4.0115,0;2.5801,-4.7656,0;1.2915,-2.507,0;-.4338,1.2576,0;-3.6402,.1989,0;-1.3902,1.5024,0;.8707,2.0185,0;-4.3954,1.5003,0;-2.1435,2.8048,0;3.8939,-2.5215,0;.8712,-.9993,0;-4.0453,-.8572,0;-4.3144,-3.4159,0;3.9121,-.2597,0;-1.4914,-3.5448,0;-1.4526,-4.2509,0;-2.1586,-4.2897,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-.513,-1.7418,0;

Duplicates DB12640

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12640.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12640.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12640.sdf

Formula	C₂₉H₂₂ClN₃O₂
MW	479.96
InChIKey	JAHDAIPFBPPQHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.72
logP	4.8579
PSA	60.05
MR	139.883
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.21039
PM7_Total_Energy_ev	-5272.253
PM7_Electronic_Energy_ev	-49907.58907
PM7_Dipole_Debye	5.32685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	455.67
PM7_COSMO_Volue_cubic_ang	571.77
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.133
PM7_Global_Hardness_ev	4.0665
PM7_Global_Softness_ev	0.24591171769334808
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.016625
PM7_Electrophilicity_ev	3.0511917189229067
OPENEYE_Name	6-[(~{R})-(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-4-(3-ethynylphenyl)-1-methyl-quinolin-2-one
SMILES	C#Cc1cccc(c1)c2c3cc(ccc3n(c(=O)c2)C)C(c4ccc(cc4)Cl)(c5cncn5C)O
Canonical_SMILES	C#Cc1cccc(c1)c1cc(=O)n(c2c1cc(cc2)[C@@](c1cncn1C)(c1ccc(cc1)Cl)O)C
InChI	1/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3
InChI_3D	1S/C29H22ClN3O2/c1-4-19-6-5-7-20(14-19)24-16-28(34)33(3)26-13-10-22(15-25(24)26)29(35,27-17-31-18-32(27)2)21-8-11-23(30)12-9-21/h1,5-18,35H,2-3H3/t29-/m1/s1
AuxInfo	1/0/N:1,27,28,2,3,4,5,7,8,6,10,11,9,12,13,24,14,15,16,17,19,20,22,25,18,21,23,26,29,35,30,31,32,33,34/E:(8,9)(11,12)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;d6;d7;s8;;;;;s2s4d12;d5s12;s13;s7d8;s6d13;s9d18;s10d11;d14;;s17s18d24;s24;;;s19s20s23;s14d15;s15s23s27;s21s26s28;d26;s29;s22;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s24;s27;s27;s27;s28;s28;s28;s34;/rC:5.1782,-4.7851,0;4.3157,-4.2791,0;1.7182,-3.7633,0;2.5829,-4.2656,0;1.7238,-2.7581,0;0,1.0089,0;-3.3915,.6327,0;-1.8902,1.5024,0;.8707,1.5185,0;-3.8954,1.5025,0;-2.3941,2.3722,0;3.4588,-2.7678,0;.8707,-.4993,0;-3.9414,-1.3463,0;-4.1109,-2.9592,0;3.4532,-3.773,0;2.5941,-2.2553,0;1.7371,0,0;-2.3915,.637,0;;1.7414,1.0089,0;-3.3992,2.3766,0;-3.0285,-1.7544,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-1.825,-3.9173,0;2.6154,2.5125,0;-1.5143,-.8772,0;-4.6107,-2.0912,0;-3.1286,-2.7497,0;2.6125,1.5125,0;4.3535,1.4968,0;-1.013,-1.7425,0;-3.9005,3.2419,0;5.6094,-5.0382,0;1.2842,-4.0115,0;2.5801,-4.7656,0;1.2915,-2.507,0;-.4338,1.2576,0;-3.6402,.1989,0;-1.3902,1.5024,0;.8707,2.0185,0;-4.3954,1.5003,0;-2.1435,2.8048,0;3.8939,-2.5215,0;.8712,-.9993,0;-4.0453,-.8572,0;-4.3144,-3.4159,0;3.9121,-.2597,0;-1.4914,-3.5448,0;-1.4526,-4.2509,0;-2.1586,-4.2897,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-.513,-1.7418,0;
Duplicates	DB12640
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12640.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12640.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12640.sdf