CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07995_p0 (7507)

Formula C₂₀H₂₀BrN₃O₂S

MW 446.36

InChIKey ZKZXNDJNWUTGDK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.4412

PSA 79.47

MR 112.173

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.59608

PM7_Total_Energy_ev -4273.22987

PM7_Electronic_Energy_ev -36236.52972

PM7_Dipole_Debye 5.03448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev -1.486

PM7_COSMO_Area_square_ang 363.75

PM7_COSMO_Volue_cubic_ang 480.49

PM7_Electron_Affinity_ev 1.486

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -5.404

PM7_Electronigativity_ev 5.404

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 3.7268014293006635

OPENEYE_Name ~{N}-[2-[[(~{E})-3-(4-bromophenyl)allyl]amino]ethyl]isoquinoline-5-sulfonamide

SMILES c1cc2cnccc2c(c1)S(=O)(=O)NCCNCC=Cc3ccc(cc3)Br

Canonical_SMILES Brc1ccc(cc1)/C=C/CNCCNS(=O)(=O)c1cccc2c1ccnc2

InChI 1/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2

InChI_3D 1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+

AuxInfo 1/0/N:1,17,16,2,5,3,4,6,7,8,18,9,19,20,10,13,11,15,12,14,27,22,21,23,24,25,26/E:(6,7)(8,9)(25,26)/CRV:27.6/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;s13;w16;s17;;s19;s9d10;s18s19;s20;;;s14s23d24d25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:0,1.0089,0;.8707,1.5185,0;-6.0521,-4.2592,0;-5.1862,-2.7557,0;;-6.9231,-3.7576,0;-6.0572,-2.2541,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-5.188,-3.7558,0;.8707,-.4993,0;-6.9301,-2.7524,0;-4.3214,-4.2549,0;-3.456,-3.7539,0;-2.5894,-4.253,0;-.8573,-4.2511,0;.0081,-3.7502,0;3.4848,1.0014,0;-1.7228,-4.7521,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8726,-2.2493,0;-7.7967,-2.2534,0;-.4338,1.2576,0;.8707,2.0185,0;-6.0508,-4.7592,0;-4.7531,-2.5059,0;-.4326,-.2506,0;-7.3551,-4.0093,0;-6.0563,-1.7541,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-4.3209,-4.7549,0;-3.4565,-3.2539,0;-2.3399,-3.8197,0;-2.8389,-4.6863,0;-.6069,-4.6839,0;-1.1078,-3.8184,0;-.2423,-3.3175,0;.2586,-4.183,0;-1.7223,-5.2521,0;1.3069,-3.4988,0;

Duplicates DB07995_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p0.sdf

Formula	C₂₀H₂₀BrN₃O₂S
MW	446.36
InChIKey	ZKZXNDJNWUTGDK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.4412
PSA	79.47
MR	112.173
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.59608
PM7_Total_Energy_ev	-4273.22987
PM7_Electronic_Energy_ev	-36236.52972
PM7_Dipole_Debye	5.03448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	-1.486
PM7_COSMO_Area_square_ang	363.75
PM7_COSMO_Volue_cubic_ang	480.49
PM7_Electron_Affinity_ev	1.486
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-5.404
PM7_Electronigativity_ev	5.404
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	3.7268014293006635
OPENEYE_Name	~{N}-[2-[[(~{E})-3-(4-bromophenyl)allyl]amino]ethyl]isoquinoline-5-sulfonamide
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)NCCNCC=Cc3ccc(cc3)Br
Canonical_SMILES	Brc1ccc(cc1)/C=C/CNCCNS(=O)(=O)c1cccc2c1ccnc2
InChI	1/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2
InChI_3D	1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
AuxInfo	1/0/N:1,17,16,2,5,3,4,6,7,8,18,9,19,20,10,13,11,15,12,14,27,22,21,23,24,25,26/E:(6,7)(8,9)(25,26)/CRV:27.6/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOOSBrHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;s2s10;s8d11;s3d4;d5s12;s6d7;s13;w16;s17;;s19;s9d10;s18s19;s20;;;s14s23d24d25;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s17;s18;s18;s19;s19;s20;s20;s22;s23;/rC:0,1.0089,0;.8707,1.5185,0;-6.0521,-4.2592,0;-5.1862,-2.7557,0;;-6.9231,-3.7576,0;-6.0572,-2.2541,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-5.188,-3.7558,0;.8707,-.4993,0;-6.9301,-2.7524,0;-4.3214,-4.2549,0;-3.456,-3.7539,0;-2.5894,-4.253,0;-.8573,-4.2511,0;.0081,-3.7502,0;3.4848,1.0014,0;-1.7228,-4.7521,0;.8736,-3.2493,0;1.8726,-2.2482,0;-.1274,-2.2504,0;.8726,-2.2493,0;-7.7967,-2.2534,0;-.4338,1.2576,0;.8707,2.0185,0;-6.0508,-4.7592,0;-4.7531,-2.5059,0;-.4326,-.2506,0;-7.3551,-4.0093,0;-6.0563,-1.7541,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-4.3209,-4.7549,0;-3.4565,-3.2539,0;-2.3399,-3.8197,0;-2.8389,-4.6863,0;-.6069,-4.6839,0;-1.1078,-3.8184,0;-.2423,-3.3175,0;.2586,-4.183,0;-1.7223,-5.2521,0;1.3069,-3.4988,0;
Duplicates	DB07995_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p0.sdf