CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04960_p7 (5295)

Formula C₂₇H₂₃Cl₂N₄O

MW 490.41

InChIKey PLHJCIYEEKOWNM-CLJSYPRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 4.7796

PSA 67.46

MR 139.761

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 219.81219

PM7_Total_Energy_ev -5192.62164

PM7_Electronic_Energy_ev -49754.83822

PM7_Dipole_Debye 14.71684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.793

PM7_LUMO_Energy_ev -3.971

PM7_COSMO_Area_square_ang 438.63

PM7_COSMO_Volue_cubic_ang 570.42

PM7_Electron_Affinity_ev 3.971

PM7_Ionization_Energy_ev 11.793

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -7.882

PM7_Electronigativity_ev 7.882

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 7.942460240347737

OPENEYE_Name [(~{R})-(4-chlorophenyl)-[4-(3-chlorophenyl)-1-methyl-2-oxo-6-quinolyl]-(3-methylimidazol-4-yl)methyl]ammonium

SMILES c1cc(cc(c1)Cl)c2c3cc(ccc3n(c(=O)c2)C)C(c4ccc(cc4)Cl)(c5cncn5C)[NH3+]

Canonical_SMILES Clc1ccc(cc1)[C@](c1cncn1C)(c1ccc2c(c1)c(cc(=O)n2C)c1cccc(c1)Cl)[NH3+]

InChI 1/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/p+1/fC27H23Cl2N4O/h30H/q+1

InChI_3D 1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/p+1/t27-/m1/s1

AuxInfo 1/1/N:25,26,1,2,7,4,5,3,8,9,6,11,10,22,12,13,14,16,17,19,20,23,15,18,21,24,27,33,34,31,28,29,30,32/E:(6,7)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d4;s5;;;;;s2d11;s10;s4d5;s3d10;s6d15;s8d9;d7s11;d12;;s14s15d22;s22;;;s16s17s21;s12d13;s13s21s25;s18s24s26;s27;d24;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s25;s25;s25;s26;s26;s26;s31;s31;s31;/rC:3.4554,-3.7614,0;3.4567,-2.7614,0;0,1.0089,0;-2.7425,1.0086,0;-1.2413,1.8783,0;.8707,1.5185,0;2.5828,-4.2604,0;-3.2464,1.8784,0;-1.7451,2.7481,0;.8707,-.4993,0;1.7215,-2.7543,0;-3.2925,-.9703,0;-3.462,-2.5833,0;2.5941,-2.2553,0;1.7371,0,0;-1.7425,1.013,0;;1.7414,1.0089,0;-2.7503,2.7526,0;1.7115,-3.7594,0;-2.3796,-1.3785,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-1.1761,-3.5413,0;2.6154,2.5125,0;-.8653,-.5013,0;-3.9617,-1.7152,0;-2.4796,-2.3737,0;2.6125,1.5125,0;-.364,-1.3666,0;4.3535,1.4968,0;-3.2515,3.6179,0;.8434,-4.2558,0;3.8878,-4.0125,0;3.8907,-2.5131,0;-.4338,1.2576,0;-2.9913,.5749,0;-.7413,1.8783,0;.8707,2.0185,0;2.5823,-4.7604,0;-3.7464,1.8762,0;-1.4945,3.1808,0;.8712,-.9993,0;1.2903,-2.5012,0;-3.3963,-.4812,0;-3.6655,-3.04,0;3.9121,-.2597,0;-.8425,-3.1689,0;-.8036,-3.8749,0;-1.5097,-3.9137,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;.0686,-1.1159,0;-.7967,-1.6172,0;-.1134,-1.7992,0;

Duplicates DB04960_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p7.sdf

Formula	C₂₇H₂₃Cl₂N₄O
MW	490.41
InChIKey	PLHJCIYEEKOWNM-CLJSYPRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	4.7796
PSA	67.46
MR	139.761
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	219.81219
PM7_Total_Energy_ev	-5192.62164
PM7_Electronic_Energy_ev	-49754.83822
PM7_Dipole_Debye	14.71684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.793
PM7_LUMO_Energy_ev	-3.971
PM7_COSMO_Area_square_ang	438.63
PM7_COSMO_Volue_cubic_ang	570.42
PM7_Electron_Affinity_ev	3.971
PM7_Ionization_Energy_ev	11.793
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-7.882
PM7_Electronigativity_ev	7.882
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	7.942460240347737
OPENEYE_Name	[(~{R})-(4-chlorophenyl)-[4-(3-chlorophenyl)-1-methyl-2-oxo-6-quinolyl]-(3-methylimidazol-4-yl)methyl]ammonium
SMILES	c1cc(cc(c1)Cl)c2c3cc(ccc3n(c(=O)c2)C)C(c4ccc(cc4)Cl)(c5cncn5C)[NH3+]
Canonical_SMILES	Clc1ccc(cc1)[C@](c1cncn1C)(c1ccc2c(c1)c(cc(=O)n2C)c1cccc(c1)Cl)[NH3+]
InChI	1/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/p+1/fC27H23Cl2N4O/h30H/q+1
InChI_3D	1S/C27H22Cl2N4O/c1-32-16-31-15-25(32)27(30,18-6-9-20(28)10-7-18)19-8-11-24-23(13-19)22(14-26(34)33(24)2)17-4-3-5-21(29)12-17/h3-16H,30H2,1-2H3/p+1/t27-/m1/s1
AuxInfo	1/1/N:25,26,1,2,7,4,5,3,8,9,6,11,10,22,12,13,14,16,17,19,20,23,15,18,21,24,27,33,34,31,28,29,30,32/E:(6,7)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1;d4;s5;;;;;s2d11;s10;s4d5;s3d10;s6d15;s8d9;d7s11;d12;;s14s15d22;s22;;;s16s17s21;s12d13;s13s21s25;s18s24s26;s27;d24;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s25;s25;s25;s26;s26;s26;s31;s31;s31;/rC:3.4554,-3.7614,0;3.4567,-2.7614,0;0,1.0089,0;-2.7425,1.0086,0;-1.2413,1.8783,0;.8707,1.5185,0;2.5828,-4.2604,0;-3.2464,1.8784,0;-1.7451,2.7481,0;.8707,-.4993,0;1.7215,-2.7543,0;-3.2925,-.9703,0;-3.462,-2.5833,0;2.5941,-2.2553,0;1.7371,0,0;-1.7425,1.013,0;;1.7414,1.0089,0;-2.7503,2.7526,0;1.7115,-3.7594,0;-2.3796,-1.3785,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-1.1761,-3.5413,0;2.6154,2.5125,0;-.8653,-.5013,0;-3.9617,-1.7152,0;-2.4796,-2.3737,0;2.6125,1.5125,0;-.364,-1.3666,0;4.3535,1.4968,0;-3.2515,3.6179,0;.8434,-4.2558,0;3.8878,-4.0125,0;3.8907,-2.5131,0;-.4338,1.2576,0;-2.9913,.5749,0;-.7413,1.8783,0;.8707,2.0185,0;2.5823,-4.7604,0;-3.7464,1.8762,0;-1.4945,3.1808,0;.8712,-.9993,0;1.2903,-2.5012,0;-3.3963,-.4812,0;-3.6655,-3.04,0;3.9121,-.2597,0;-.8425,-3.1689,0;-.8036,-3.8749,0;-1.5097,-3.9137,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;.0686,-1.1159,0;-.7967,-1.6172,0;-.1134,-1.7992,0;
Duplicates	DB04960_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p7.sdf