CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01656 (1895)

Formula C₁₇H₁₄Cl₂F₂N₂O₃

MW 403.21

InChIKey MNDBXUUTURYVHR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.23

logP 5.1039

PSA 60.45

MR 93.8642

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.23383

PM7_Total_Energy_ev -4998.97116

PM7_Electronic_Energy_ev -34551.86812

PM7_Dipole_Debye 2.02036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.665

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 378.55

PM7_COSMO_Volue_cubic_ang 426.19

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 9.665

PM7_Energy_Gap_ev 8.403

PM7_Global_Hardness_ev 4.2015

PM7_Global_Softness_ev 0.23801023444008093

PM7_Chemical_Potential_ev -5.4635

PM7_Electronigativity_ev 5.4635

PM7_Back_Donation_Energy_ev -1.050375

PM7_Electrophilicity_ev 3.552282785909794

OPENEYE_Name 3-(cyclopropylmethoxy)-~{N}-(3,5-dichloro-4-pyridyl)-4-(difluoromethoxy)benzamide

SMILES c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F

Canonical_SMILES FC(Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl)F

InChI 1/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)/f/h23H

InChI_3D 1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)

AuxInfo 1/1/N:13,14,1,2,3,4,5,16,15,6,10,11,8,9,7,12,17,25,26,23,24,18,19,20,21,22/E:(1,2)(6,7)(11,12)(18,19)(20,21)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNOOOFFClClHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s7;s5d7;s6;;s13;s13s14;s15;;s4d5;s7s12;d12;s9s16;s8s17;s17;s17;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s17;s19;/rC:1.7314,-3.0013,0;1.7357,-4.0013,0;-.0038,-3.0039,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;;.8659,-4.5052,0;-.0082,-4.009,0;-.8675,.4975,0;.8675,.4975,0;.866,-1.5,0;-1.8558,-7.4364,0;-1.2122,-8.2017,0;-.8696,-7.2603,0;-.8721,-5.5103,0;1.7385,-6.0013,0;0,2.0104,0;0,-1,0;1.7321,-1,0;-.8735,-4.5103,0;.8703,-5.5051,0;1.2423,-6.8695,0;2.6067,-6.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.164,-2.7506,0;2.1694,-4.25,0;-.4364,-2.7532,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2885,-7.687,0;-2.0277,-6.9668,0;-.7791,-8.4516,0;-1.5333,-8.585,0;-.3771,-7.3467,0;-1.3721,-5.511,0;-.3721,-5.5095,0;1.9866,-5.5672,0;-.433,-1.25,0;

Duplicates DB01656

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01656.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01656.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01656.sdf

Formula	C₁₇H₁₄Cl₂F₂N₂O₃
MW	403.21
InChIKey	MNDBXUUTURYVHR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.23
logP	5.1039
PSA	60.45
MR	93.8642
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.23383
PM7_Total_Energy_ev	-4998.97116
PM7_Electronic_Energy_ev	-34551.86812
PM7_Dipole_Debye	2.02036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.665
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	378.55
PM7_COSMO_Volue_cubic_ang	426.19
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	9.665
PM7_Energy_Gap_ev	8.403
PM7_Global_Hardness_ev	4.2015
PM7_Global_Softness_ev	0.23801023444008093
PM7_Chemical_Potential_ev	-5.4635
PM7_Electronigativity_ev	5.4635
PM7_Back_Donation_Energy_ev	-1.050375
PM7_Electrophilicity_ev	3.552282785909794
OPENEYE_Name	3-(cyclopropylmethoxy)-~{N}-(3,5-dichloro-4-pyridyl)-4-(difluoromethoxy)benzamide
SMILES	c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F
Canonical_SMILES	FC(Oc1ccc(cc1OCC1CC1)C(=O)Nc1c(Cl)cncc1Cl)F
InChI	1/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)/f/h23H
InChI_3D	1S/C17H14Cl2F2N2O3/c18-11-6-22-7-12(19)15(11)23-16(24)10-3-4-13(26-17(20)21)14(5-10)25-8-9-1-2-9/h3-7,9,17H,1-2,8H2,(H,22,23,24)
AuxInfo	1/1/N:13,14,1,2,3,4,5,16,15,6,10,11,8,9,7,12,17,25,26,23,24,18,19,20,21,22/E:(1,2)(6,7)(11,12)(18,19)(20,21)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNOOOFFClClHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s7;s5d7;s6;;s13;s13s14;s15;;s4d5;s7s12;d12;s9s16;s8s17;s17;s17;s10;s11;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s17;s19;/rC:1.7314,-3.0013,0;1.7357,-4.0013,0;-.0038,-3.0039,0;-.8675,1.5027,0;.8675,1.5027,0;.866,-2.5,0;;.8659,-4.5052,0;-.0082,-4.009,0;-.8675,.4975,0;.8675,.4975,0;.866,-1.5,0;-1.8558,-7.4364,0;-1.2122,-8.2017,0;-.8696,-7.2603,0;-.8721,-5.5103,0;1.7385,-6.0013,0;0,2.0104,0;0,-1,0;1.7321,-1,0;-.8735,-4.5103,0;.8703,-5.5051,0;1.2423,-6.8695,0;2.6067,-6.4975,0;-1.7328,-.0038,0;1.7328,-.0038,0;2.164,-2.7506,0;2.1694,-4.25,0;-.4364,-2.7532,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2885,-7.687,0;-2.0277,-6.9668,0;-.7791,-8.4516,0;-1.5333,-8.585,0;-.3771,-7.3467,0;-1.3721,-5.511,0;-.3721,-5.5095,0;1.9866,-5.5672,0;-.433,-1.25,0;
Duplicates	DB01656
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01656.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01656.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01656.sdf