CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06953 (6285)

Formula C₂₅H₁₇Cl₂N₅O

MW 474.35

InChIKey JVWHVGIRXILXMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 5.83846

PSA 87.52

MR 126.002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.09336

PM7_Total_Energy_ev -5057.29744

PM7_Electronic_Energy_ev -44768.81626

PM7_Dipole_Debye 11.3419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.638

PM7_LUMO_Energy_ev -1.73

PM7_COSMO_Area_square_ang 439.35

PM7_COSMO_Volue_cubic_ang 555.14

PM7_Electron_Affinity_ev 1.73

PM7_Ionization_Energy_ev 9.638

PM7_Energy_Gap_ev 7.908

PM7_Global_Hardness_ev 3.954

PM7_Global_Softness_ev 0.25290844714213456

PM7_Chemical_Potential_ev -5.684

PM7_Electronigativity_ev 5.684

PM7_Back_Donation_Energy_ev -0.9885

PM7_Electrophilicity_ev 4.085464845725848

OPENEYE_Name 2-chloro-5-(3-chlorophenyl)-6-[[(~{R})-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]pyridine-3-carbonitrile

SMILES C(#N)c1ccc(cc1)C(c2cncn2C)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl

Canonical_SMILES N#Cc1ccc(cc1)[C@H](c1cncn1C)OCc1nc(Cl)c(cc1c1cccc(c1)Cl)C#N

InChI 1/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3

InChI_3D 1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1

AuxInfo 1/0/N:23,3,6,9,4,5,7,8,11,10,1,2,12,24,13,14,18,16,15,19,17,20,21,25,22,32,33,26,27,28,29,30,31/E:(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHH/rB:;;;;d3;d4;s5;s3;;;;;s1s4d5;s2d10;s6d11;s10s16;s7d8;d9s11;d17;d12;s15;;s20;s18s21;t1;t2;s12d13;s20d22;s13s21s23;s24s25;s19;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s25;/rC:2.1257,6.8471,0;-1.7328,-.0038,0;3.4678,-.0038,0;2.118,5.1165,0;3.6231,5.9796,0;2.6003,.4937,0;2.6181,4.2445,0;4.1232,5.1076,0;3.4678,-1.009,0;;1.7328,-1.009,0;4.2058,1.5895,0;5.818,1.4129,0;2.6231,5.9796,0;-.8675,.4975,0;1.7328,-.0038,0;.8675,.4975,0;3.6232,4.2356,0;2.6003,-1.5167,0;.8675,1.5027,0;4.6181,2.5006,0;-.8675,1.5027,0;6.2833,3.1381,0;2.3856,2.3732,0;4.1206,3.3681,0;1.6282,7.7146,0;-2.5981,-.505,0;4.9478,.9169,0;0,2.0104,0;5.6128,2.3961,0;3.2531,2.8707,0;2.6003,-2.5167,0;-1.735,2.0001,0;3.9004,.2469,0;1.618,5.1187,0;3.8738,6.4122,0;2.6003,.9937,0;2.3655,3.813,0;4.6232,5.1076,0;3.9015,-1.2577,0;0,-.5,0;1.2991,-1.2577,0;3.7163,1.4878,0;6.2739,1.2074,0;5.9123,3.4733,0;6.6543,2.8028,0;6.6185,3.509,0;2.6343,1.9395,0;2.1369,2.807,0;4.5544,3.6168,0;

Duplicates DB06953

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06953.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06953.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06953.sdf

Formula	C₂₅H₁₇Cl₂N₅O
MW	474.35
InChIKey	JVWHVGIRXILXMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	5.83846
PSA	87.52
MR	126.002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.09336
PM7_Total_Energy_ev	-5057.29744
PM7_Electronic_Energy_ev	-44768.81626
PM7_Dipole_Debye	11.3419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.638
PM7_LUMO_Energy_ev	-1.73
PM7_COSMO_Area_square_ang	439.35
PM7_COSMO_Volue_cubic_ang	555.14
PM7_Electron_Affinity_ev	1.73
PM7_Ionization_Energy_ev	9.638
PM7_Energy_Gap_ev	7.908
PM7_Global_Hardness_ev	3.954
PM7_Global_Softness_ev	0.25290844714213456
PM7_Chemical_Potential_ev	-5.684
PM7_Electronigativity_ev	5.684
PM7_Back_Donation_Energy_ev	-0.9885
PM7_Electrophilicity_ev	4.085464845725848
OPENEYE_Name	2-chloro-5-(3-chlorophenyl)-6-[[(~{R})-(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]pyridine-3-carbonitrile
SMILES	C(#N)c1ccc(cc1)C(c2cncn2C)OCc3c(cc(c(n3)Cl)C#N)c4cccc(c4)Cl
Canonical_SMILES	N#Cc1ccc(cc1)[C@H](c1cncn1C)OCc1nc(Cl)c(cc1c1cccc(c1)Cl)C#N
InChI	1/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3
InChI_3D	1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1
AuxInfo	1/0/N:23,3,6,9,4,5,7,8,11,10,1,2,12,24,13,14,18,16,15,19,17,20,21,25,22,32,33,26,27,28,29,30,31/E:(5,6)(7,8)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHH/rB:;;;;d3;d4;s5;s3;;;;;s1s4d5;s2d10;s6d11;s10s16;s7d8;d9s11;d17;d12;s15;;s20;s18s21;t1;t2;s12d13;s20d22;s13s21s23;s24s25;s19;s22;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s23;s24;s24;s25;/rC:2.1257,6.8471,0;-1.7328,-.0038,0;3.4678,-.0038,0;2.118,5.1165,0;3.6231,5.9796,0;2.6003,.4937,0;2.6181,4.2445,0;4.1232,5.1076,0;3.4678,-1.009,0;;1.7328,-1.009,0;4.2058,1.5895,0;5.818,1.4129,0;2.6231,5.9796,0;-.8675,.4975,0;1.7328,-.0038,0;.8675,.4975,0;3.6232,4.2356,0;2.6003,-1.5167,0;.8675,1.5027,0;4.6181,2.5006,0;-.8675,1.5027,0;6.2833,3.1381,0;2.3856,2.3732,0;4.1206,3.3681,0;1.6282,7.7146,0;-2.5981,-.505,0;4.9478,.9169,0;0,2.0104,0;5.6128,2.3961,0;3.2531,2.8707,0;2.6003,-2.5167,0;-1.735,2.0001,0;3.9004,.2469,0;1.618,5.1187,0;3.8738,6.4122,0;2.6003,.9937,0;2.3655,3.813,0;4.6232,5.1076,0;3.9015,-1.2577,0;0,-.5,0;1.2991,-1.2577,0;3.7163,1.4878,0;6.2739,1.2074,0;5.9123,3.4733,0;6.6543,2.8028,0;6.6185,3.509,0;2.6343,1.9395,0;2.1369,2.807,0;4.5544,3.6168,0;
Duplicates	DB06953
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06953.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06953.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06953.sdf