CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08021_p0 (7541)

Formula C₁₈H₁₇BrClN₃O₂

MW 422.71

InChIKey MEFJFXHHHNDHEN-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.7789

PSA 48.72

MR 109.668

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.24707

PM7_Total_Energy_ev -4075.16961

PM7_Electronic_Energy_ev -32001.14381

PM7_Dipole_Debye 2.33349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 367.76

PM7_COSMO_Volue_cubic_ang 444.55

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -4.709

PM7_Electronigativity_ev 4.709

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 2.9254196569920845

OPENEYE_Name 5-bromo-~{N}-[3-chloro-2-(4-prop-2-ynylpiperazin-1-yl)phenyl]furan-2-carboxamide

SMILES C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br

Canonical_SMILES C#CCN1CCN(CC1)c1c(Cl)cccc1NC(=O)c1ccc(o1)Br

InChI 1/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)/f/h21H

InChI_3D 1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)

AuxInfo 1/1/N:1,2,3,5,4,6,7,18,16,17,14,15,10,9,11,12,8,13,25,24,21,20,19,22,23/E:(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOOClBrHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s6;;s4d8;d5s8;d6;d7;s11;;;s14;s15;s2;s8s14s15;s16s17s18;s9s13;d13;s11s12;s10;s12;s1;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:.8674,4.5126,0;.8674,3.5126,0;.8763,-4.2527,0;1.7395,-3.7477,0;.0043,-3.7527,0;4.4367,-1.2488,0;5.416,-1.0387,0;.8674,-2.2476,0;1.7394,-2.7476,0;-.0046,-2.7476,0;4.3367,-2.2437,0;5.9205,-1.9039,0;3.4715,-2.745,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6047,-2.2463,0;3.473,-3.745,0;5.25,-2.652,0;-.8721,-2.2502,0;6.9153,-2.0052,0;.8674,5.0126,0;.8785,-4.7527,0;2.1732,-3.9964,0;-.4272,-4.0053,0;4.0641,-.9154,0;5.6179,-.5813,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;2.6039,-1.7463,0;

Duplicates DB08021_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p0.sdf

Formula	C₁₈H₁₇BrClN₃O₂
MW	422.71
InChIKey	MEFJFXHHHNDHEN-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.7789
PSA	48.72
MR	109.668
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.24707
PM7_Total_Energy_ev	-4075.16961
PM7_Electronic_Energy_ev	-32001.14381
PM7_Dipole_Debye	2.33349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	367.76
PM7_COSMO_Volue_cubic_ang	444.55
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-4.709
PM7_Electronigativity_ev	4.709
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	2.9254196569920845
OPENEYE_Name	5-bromo-~{N}-[3-chloro-2-(4-prop-2-ynylpiperazin-1-yl)phenyl]furan-2-carboxamide
SMILES	C#CCN1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br
Canonical_SMILES	C#CCN1CCN(CC1)c1c(Cl)cccc1NC(=O)c1ccc(o1)Br
InChI	1/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)/f/h21H
InChI_3D	1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)
AuxInfo	1/1/N:1,2,3,5,4,6,7,18,16,17,14,15,10,9,11,12,8,13,25,24,21,20,19,22,23/E:(9,10)(11,12)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOOClBrHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s6;;s4d8;d5s8;d6;d7;s11;;;s14;s15;s2;s8s14s15;s16s17s18;s9s13;d13;s11s12;s10;s12;s1;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;/rC:.8674,4.5126,0;.8674,3.5126,0;.8763,-4.2527,0;1.7395,-3.7477,0;.0043,-3.7527,0;4.4367,-1.2488,0;5.416,-1.0387,0;.8674,-2.2476,0;1.7394,-2.7476,0;-.0046,-2.7476,0;4.3367,-2.2437,0;5.9205,-1.9039,0;3.4715,-2.745,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.6047,-2.2463,0;3.473,-3.745,0;5.25,-2.652,0;-.8721,-2.2502,0;6.9153,-2.0052,0;.8674,5.0126,0;.8785,-4.7527,0;2.1732,-3.9964,0;-.4272,-4.0053,0;4.0641,-.9154,0;5.6179,-.5813,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.3674,2.5126,0;.3674,2.5126,0;2.6039,-1.7463,0;
Duplicates	DB08021_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p0.sdf