CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04960_p0 (5294)

Formula C₂₇H₂₂Cl₂N₄O

MW 489.4

InChIKey PLHJCIYEEKOWNM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 6.1967

PSA 65.84

MR 138.503

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.38311

PM7_Total_Energy_ev -5185.72128

PM7_Electronic_Energy_ev -49295.02448

PM7_Dipole_Debye 4.3006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.041

PM7_COSMO_Area_square_ang 436.22

PM7_COSMO_Volue_cubic_ang 560.6

PM7_Electron_Affinity_ev 1.041

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -5.08

PM7_Electronigativity_ev 5.08

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 3.194652141619213

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

SMILES c1cc(cc(c1)Cl)c2c3cc(ccc3n(c(=O)c2)C)C(c4ccc(cc4)Cl)(c5cncn5C)N

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

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

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/t27-/m1/s1

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4554,-3.7614,0;3.4567,-2.7614,0;0,1.0089,0;-3.3915,.6327,0;-1.8902,1.5024,0;.8707,1.5185,0;2.5828,-4.2604,0;-3.8954,1.5025,0;-2.3941,2.3722,0;.8707,-.4993,0;1.7215,-2.7543,0;-3.9414,-1.3463,0;-4.1109,-2.9592,0;2.5941,-2.2553,0;1.7371,0,0;-2.3915,.637,0;;1.7414,1.0089,0;-3.3992,2.3766,0;1.7115,-3.7594,0;-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;-1.013,-1.7425,0;4.3535,1.4968,0;-3.9005,3.2419,0;.8434,-4.2558,0;3.8878,-4.0125,0;3.8907,-2.5131,0;-.4338,1.2576,0;-3.6402,.1989,0;-1.3902,1.5024,0;.8707,2.0185,0;2.5823,-4.7604,0;-4.3954,1.5003,0;-2.1435,2.8048,0;.8712,-.9993,0;1.2903,-2.5012,0;-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;-1.2624,-2.1759,0;

Duplicates DB04960_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p0.sdf

Formula	C₂₇H₂₂Cl₂N₄O
MW	489.4
InChIKey	PLHJCIYEEKOWNM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	6.1967
PSA	65.84
MR	138.503
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.38311
PM7_Total_Energy_ev	-5185.72128
PM7_Electronic_Energy_ev	-49295.02448
PM7_Dipole_Debye	4.3006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.041
PM7_COSMO_Area_square_ang	436.22
PM7_COSMO_Volue_cubic_ang	560.6
PM7_Electron_Affinity_ev	1.041
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-5.08
PM7_Electronigativity_ev	5.08
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	3.194652141619213
OPENEYE_Name	6-[(~{R})-amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-methyl-quinolin-2-one
SMILES	c1cc(cc(c1)Cl)c2c3cc(ccc3n(c(=O)c2)C)C(c4ccc(cc4)Cl)(c5cncn5C)N
Canonical_SMILES	Clc1ccc(cc1)[C@](c1cncn1C)(c1ccc2c(c1)c(cc(=O)n2C)c1cccc(c1)Cl)N
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
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/t27-/m1/s1
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.4554,-3.7614,0;3.4567,-2.7614,0;0,1.0089,0;-3.3915,.6327,0;-1.8902,1.5024,0;.8707,1.5185,0;2.5828,-4.2604,0;-3.8954,1.5025,0;-2.3941,2.3722,0;.8707,-.4993,0;1.7215,-2.7543,0;-3.9414,-1.3463,0;-4.1109,-2.9592,0;2.5941,-2.2553,0;1.7371,0,0;-2.3915,.637,0;;1.7414,1.0089,0;-3.3992,2.3766,0;1.7115,-3.7594,0;-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;-1.013,-1.7425,0;4.3535,1.4968,0;-3.9005,3.2419,0;.8434,-4.2558,0;3.8878,-4.0125,0;3.8907,-2.5131,0;-.4338,1.2576,0;-3.6402,.1989,0;-1.3902,1.5024,0;.8707,2.0185,0;2.5823,-4.7604,0;-4.3954,1.5003,0;-2.1435,2.8048,0;.8712,-.9993,0;1.2903,-2.5012,0;-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;-1.2624,-2.1759,0;
Duplicates	DB04960_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04960_p0.sdf