CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15173_p0 (12283)

Formula C₁₈H₁₇ClF₂N₄O₃

MW 410.81

InChIKey YWGYNGCRVZLMCS-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.355

PSA 66.93

MR 105.375

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.45208

PM7_Total_Energy_ev -5268.47107

PM7_Electronic_Energy_ev -37646.66196

PM7_Dipole_Debye 6.09567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -0.807

PM7_COSMO_Area_square_ang 387.75

PM7_COSMO_Volue_cubic_ang 437.55

PM7_Electron_Affinity_ev 0.807

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 3.000907061880019

OPENEYE_Name ~{N}-(4-chloro-3-pyridyl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide

SMILES c1cc2c(cc1CN3CCN(CC3)C(=O)Nc4cnccc4Cl)OC(O2)(F)F

Canonical_SMILES O=C(N1CCN(CC1)Cc1ccc2c(c1)OC(O2)(F)F)Nc1cnccc1Cl

InChI 1/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)/f/h23H

InChI_3D 1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)

AuxInfo 1/1/N:1,2,3,5,15,16,13,14,4,6,18,7,11,8,9,10,12,17,28,26,27,19,22,21,20,23,24,25/E:(5,6)(7,8)(20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOFFClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s6;s2;s4d9;s3d8;;;;s13;s14;;s7;s5d6;s12s13s14;s15s16s18;s8s12;d12;s9s17;s10s17;s17;s17;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s22;/rC:7.8074,-1.516,0;8.6798,-2.0162,0;-.8675,.4975,0;6.9348,-3.0171,0;-.8675,1.5027,0;.8675,1.5027,0;6.9349,-2.0164,0;.8675,.4975,0;8.6711,-3.0219,0;7.7975,-3.5229,0;;2.5995,.495,0;4.3302,.4949,0;3.4606,-1.0063,0;5.1999,-.0089,0;4.3303,-1.5101,0;9.0053,-4.6168,0;6.0696,-1.5151,0;0,2.0104,0;3.4648,-.0063,0;5.2043,-1.0139,0;1.7328,-.0038,0;2.601,1.495,0;9.4174,-3.698,0;8.0039,-4.5087,0;9.9555,-4.9285,0;8.7946,-5.5944,0;0,-1,0;7.8073,-1.016,0;9.1135,-1.7675,0;-1.3001,.2469,0;6.501,-3.2656,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0087,.8778,0;4.6518,.8777,0;3.2885,-1.4757,0;2.9685,-.9178,0;5.3707,.461,0;5.6925,-.0946,0;4.6497,-1.8948,0;4.0077,-1.892,0;5.8189,-1.9478,0;6.3202,-1.0825,0;1.7321,-.5038,0;

Duplicates DB15173_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p0.sdf

Formula	C₁₈H₁₇ClF₂N₄O₃
MW	410.81
InChIKey	YWGYNGCRVZLMCS-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.355
PSA	66.93
MR	105.375
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.45208
PM7_Total_Energy_ev	-5268.47107
PM7_Electronic_Energy_ev	-37646.66196
PM7_Dipole_Debye	6.09567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-0.807
PM7_COSMO_Area_square_ang	387.75
PM7_COSMO_Volue_cubic_ang	437.55
PM7_Electron_Affinity_ev	0.807
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	3.000907061880019
OPENEYE_Name	~{N}-(4-chloro-3-pyridyl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide
SMILES	c1cc2c(cc1CN3CCN(CC3)C(=O)Nc4cnccc4Cl)OC(O2)(F)F
Canonical_SMILES	O=C(N1CCN(CC1)Cc1ccc2c(c1)OC(O2)(F)F)Nc1cnccc1Cl
InChI	1/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)/f/h23H
InChI_3D	1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)
AuxInfo	1/1/N:1,2,3,5,15,16,13,14,4,6,18,7,11,8,9,10,12,17,28,26,27,19,22,21,20,23,24,25/E:(5,6)(7,8)(20,21)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNOOOFFClHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s6;s2;s4d9;s3d8;;;;s13;s14;;s7;s5d6;s12s13s14;s15s16s18;s8s12;d12;s9s17;s10s17;s17;s17;s11;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s22;/rC:7.8074,-1.516,0;8.6798,-2.0162,0;-.8675,.4975,0;6.9348,-3.0171,0;-.8675,1.5027,0;.8675,1.5027,0;6.9349,-2.0164,0;.8675,.4975,0;8.6711,-3.0219,0;7.7975,-3.5229,0;;2.5995,.495,0;4.3302,.4949,0;3.4606,-1.0063,0;5.1999,-.0089,0;4.3303,-1.5101,0;9.0053,-4.6168,0;6.0696,-1.5151,0;0,2.0104,0;3.4648,-.0063,0;5.2043,-1.0139,0;1.7328,-.0038,0;2.601,1.495,0;9.4174,-3.698,0;8.0039,-4.5087,0;9.9555,-4.9285,0;8.7946,-5.5944,0;0,-1,0;7.8073,-1.016,0;9.1135,-1.7675,0;-1.3001,.2469,0;6.501,-3.2656,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0087,.8778,0;4.6518,.8777,0;3.2885,-1.4757,0;2.9685,-.9178,0;5.3707,.461,0;5.6925,-.0946,0;4.6497,-1.8948,0;4.0077,-1.892,0;5.8189,-1.9478,0;6.3202,-1.0825,0;1.7321,-.5038,0;
Duplicates	DB15173_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15173_p0.sdf