CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08021_p7 (7542)

Formula C₁₈H₁₈BrClN₃O₂

MW 423.72

InChIKey MEFJFXHHHNDHEN-IYRAGVGTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.9931

PSA 49.92

MR 110.631

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.23373

PM7_Total_Energy_ev -4082.55571

PM7_Electronic_Energy_ev -32360.19813

PM7_Dipole_Debye 14.03927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.574

PM7_LUMO_Energy_ev -4.017

PM7_COSMO_Area_square_ang 373.18

PM7_COSMO_Volue_cubic_ang 445.8

PM7_Electron_Affinity_ev 4.017

PM7_Ionization_Energy_ev 11.574

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -7.7955

PM7_Electronigativity_ev 7.7955

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 8.041527094084953

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

SMILES C#CC[NH+]1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br

Canonical_SMILES C#CC[NH+]1CCN(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)/p+1/fC18H18BrClN3O2/h21-22H/q+1

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)/p+1

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:43nCCCCCCCCCCCCCCCCCCNN+NOOClBrHHHHHHHHHHHHHHHHHH/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;s20;/rC:-1.5486,4.3806,0;-.9043,3.6158,0;.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;-.2601,2.851,0;.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;-1.8707,4.763,0;.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;.1223,3.1731,0;-.6425,2.5289,0;2.6039,-1.7463,0;1.1895,1.895,0;

Duplicates DB08021_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p7.sdf

Formula	C₁₈H₁₈BrClN₃O₂
MW	423.72
InChIKey	MEFJFXHHHNDHEN-IYRAGVGTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.9931
PSA	49.92
MR	110.631
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.23373
PM7_Total_Energy_ev	-4082.55571
PM7_Electronic_Energy_ev	-32360.19813
PM7_Dipole_Debye	14.03927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.574
PM7_LUMO_Energy_ev	-4.017
PM7_COSMO_Area_square_ang	373.18
PM7_COSMO_Volue_cubic_ang	445.8
PM7_Electron_Affinity_ev	4.017
PM7_Ionization_Energy_ev	11.574
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-7.7955
PM7_Electronigativity_ev	7.7955
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	8.041527094084953
OPENEYE_Name	5-bromo-~{N}-[3-chloro-2-(4-prop-2-ynylpiperazin-4-ium-1-yl)phenyl]furan-2-carboxamide
SMILES	C#CC[NH+]1CCN(CC1)c2c(cccc2Cl)NC(=O)c3ccc(o3)Br
Canonical_SMILES	C#CC[NH+]1CCN(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)/p+1/fC18H18BrClN3O2/h21-22H/q+1
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)/p+1
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:43nCCCCCCCCCCCCCCCCCCNN+NOOClBrHHHHHHHHHHHHHHHHHH/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;s20;/rC:-1.5486,4.3806,0;-.9043,3.6158,0;.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;-.2601,2.851,0;.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;-1.8707,4.763,0;.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;.1223,3.1731,0;-.6425,2.5289,0;2.6039,-1.7463,0;1.1895,1.895,0;
Duplicates	DB08021_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08021_p7.sdf