CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08045_p0 (7574)

Formula C₁₈H₁₈ClN₃O₃

MW 359.81

InChIKey XDDGJOIYZAMLBW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 4.2362

PSA 104.39

MR 97.3291

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.39795

PM7_Total_Energy_ev -4163.88032

PM7_Electronic_Energy_ev -30789.51486

PM7_Dipole_Debye 7.14025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 364.86

PM7_COSMO_Volue_cubic_ang 409.54

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 2.898005386969272

OPENEYE_Name 4-[4-[4-(3-aminopropoxy)phenyl]-1~{H}-pyrazol-5-yl]-6-chloro-benzene-1,3-diol

SMILES c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCCN

Canonical_SMILES NCCCOc1ccc(cc1)c1cn[nH]c1c1cc(Cl)c(cc1O)O

InChI 1/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)/f/h22H

InChI_3D 1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)

AuxInfo 1/1/N:16,1,2,3,4,17,18,5,6,7,8,11,9,10,14,12,13,15,25,21,19,20,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;s7s8;s3d4;d6s9;s6;s5d13;s9d10;;s16;s16;d7;s15s19;s17;s12;s13;s11s18;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;s21;s21;s22;s23;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;1.1797,-1.7281,0;3.1735,-1.515,0;-.3065,.9518,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;-2.2143,-3.0393,0;2.5831,-.7078,0;2.7649,-2.4334,0;1.7659,-2.5446,0;1.0015,0,0;-1.9921,-5.6757,0;-1.5865,-6.5898,0;-2.3976,-4.7616,0;.5008,1.5426,0;1.3133,.9518,0;-1.181,-7.5039,0;2.9897,.2058,0;3.3552,-3.2406,0;-2.8031,-3.8476,0;1.3594,-3.4583,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;.6823,-1.779,0;3.6707,-1.4619,0;-.7821,1.1061,0;-2.4491,-5.8785,0;-1.535,-5.473,0;-1.1295,-6.387,0;-2.0436,-6.7926,0;-2.8546,-4.9644,0;-1.9406,-4.5589,0;1.789,1.1056,0;-.6838,-7.5568,0;-1.4754,-7.908,0;2.6957,.6102,0;3.8523,-3.1867,0;

Duplicates DB08045_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08045_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08045_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08045_p0.sdf

Formula	C₁₈H₁₈ClN₃O₃
MW	359.81
InChIKey	XDDGJOIYZAMLBW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	4.2362
PSA	104.39
MR	97.3291
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.39795
PM7_Total_Energy_ev	-4163.88032
PM7_Electronic_Energy_ev	-30789.51486
PM7_Dipole_Debye	7.14025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	364.86
PM7_COSMO_Volue_cubic_ang	409.54
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	2.898005386969272
OPENEYE_Name	4-[4-[4-(3-aminopropoxy)phenyl]-1~{H}-pyrazol-5-yl]-6-chloro-benzene-1,3-diol
SMILES	c1cc(ccc1c2cn[nH]c2c3cc(c(cc3O)O)Cl)OCCCN
Canonical_SMILES	NCCCOc1ccc(cc1)c1cn[nH]c1c1cc(Cl)c(cc1O)O
InChI	1/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)/f/h22H
InChI_3D	1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)
AuxInfo	1/1/N:16,1,2,3,4,17,18,5,6,7,8,11,9,10,14,12,13,15,25,21,19,20,22,23,24/E:(2,3)(4,5)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5;s7s8;s3d4;d6s9;s6;s5d13;s9d10;;s16;s16;d7;s15s19;s17;s12;s13;s11s18;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s20;s21;s21;s22;s23;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;1.1797,-1.7281,0;3.1735,-1.515,0;-.3065,.9518,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;-2.2143,-3.0393,0;2.5831,-.7078,0;2.7649,-2.4334,0;1.7659,-2.5446,0;1.0015,0,0;-1.9921,-5.6757,0;-1.5865,-6.5898,0;-2.3976,-4.7616,0;.5008,1.5426,0;1.3133,.9518,0;-1.181,-7.5039,0;2.9897,.2058,0;3.3552,-3.2406,0;-2.8031,-3.8476,0;1.3594,-3.4583,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;.6823,-1.779,0;3.6707,-1.4619,0;-.7821,1.1061,0;-2.4491,-5.8785,0;-1.535,-5.473,0;-1.1295,-6.387,0;-2.0436,-6.7926,0;-2.8546,-4.9644,0;-1.9406,-4.5589,0;1.789,1.1056,0;-.6838,-7.5568,0;-1.4754,-7.908,0;2.6957,.6102,0;3.8523,-3.1867,0;
Duplicates	DB08045_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08045_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08045_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08045_p0.sdf