CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07995_p7 (7508)

Formula C₂₀H₂₁BrN₃O₂S

MW 447.37

InChIKey ZKZXNDJNWUTGDK-NGYDZPGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 4.0241

PSA 84.05

MR 113.431

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.04316

PM7_Total_Energy_ev -4280.66197

PM7_Electronic_Energy_ev -37795.77122

PM7_Dipole_Debye 16.51655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.917

PM7_LUMO_Energy_ev -4.138

PM7_COSMO_Area_square_ang 348.27

PM7_COSMO_Volue_cubic_ang 477.12

PM7_Electron_Affinity_ev 4.138

PM7_Ionization_Energy_ev 11.917

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -8.0275

PM7_Electronigativity_ev 8.0275

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 8.283938327548528

OPENEYE_Name [(~{E})-3-(4-bromophenyl)allyl]-[2-(5-isoquinolylsulfonylamino)ethyl]ammonium

SMILES c1cc2cnccc2c(c1)S(=O)(=O)NCC[NH2+]CC=Cc3ccc(cc3)Br

Canonical_SMILES Brc1ccc(cc1)/C=C/C[NH2+]CCNS(=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/p+1/fC20H21BrN3O2S/h22H/q+1

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/p+1/b3-2+

AuxInfo 1/1/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)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCCCCNN+NOOSBrHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:0,1.0089,0;.8707,1.5185,0;-4.3143,-8.2549,0;-5.1834,-6.7532,0;;-5.1843,-8.7584,0;-6.0534,-7.2568,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-4.3182,-7.2549,0;.8707,-.4993,0;-6.0582,-8.2619,0;-3.4527,-6.7539,0;-3.4538,-5.7539,0;-2.5883,-5.253,0;-.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;-6.9237,-8.7628,0;-.4338,1.2576,0;.8707,2.0185,0;-3.8806,-8.5038,0;-5.1832,-6.2532,0;-.4326,-.2506,0;-5.1822,-9.2584,0;-6.4859,-7.006,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-3.0195,-7.0035,0;-3.8871,-5.5044,0;-2.8388,-4.8203,0;-2.3379,-5.6857,0;-.6069,-4.6839,0;-1.1078,-3.8184,0;-.2423,-3.3175,0;.2586,-4.183,0;-1.9733,-4.3193,0;1.3069,-3.4988,0;-1.4724,-5.1848,0;

Duplicates DB07995_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p7.sdf

Formula	C₂₀H₂₁BrN₃O₂S
MW	447.37
InChIKey	ZKZXNDJNWUTGDK-NGYDZPGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	4.0241
PSA	84.05
MR	113.431
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.04316
PM7_Total_Energy_ev	-4280.66197
PM7_Electronic_Energy_ev	-37795.77122
PM7_Dipole_Debye	16.51655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.917
PM7_LUMO_Energy_ev	-4.138
PM7_COSMO_Area_square_ang	348.27
PM7_COSMO_Volue_cubic_ang	477.12
PM7_Electron_Affinity_ev	4.138
PM7_Ionization_Energy_ev	11.917
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-8.0275
PM7_Electronigativity_ev	8.0275
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	8.283938327548528
OPENEYE_Name	[(~{E})-3-(4-bromophenyl)allyl]-[2-(5-isoquinolylsulfonylamino)ethyl]ammonium
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)NCC[NH2+]CC=Cc3ccc(cc3)Br
Canonical_SMILES	Brc1ccc(cc1)/C=C/C[NH2+]CCNS(=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/p+1/fC20H21BrN3O2S/h22H/q+1
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/p+1/b3-2+
AuxInfo	1/1/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)/F:m/E:m/CRV:27.6/rA:48nCCCCCCCCCCCCCCCCCCCCNN+NOOSBrHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:0,1.0089,0;.8707,1.5185,0;-4.3143,-8.2549,0;-5.1834,-6.7532,0;;-5.1843,-8.7584,0;-6.0534,-7.2568,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;-4.3182,-7.2549,0;.8707,-.4993,0;-6.0582,-8.2619,0;-3.4527,-6.7539,0;-3.4538,-5.7539,0;-2.5883,-5.253,0;-.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;-6.9237,-8.7628,0;-.4338,1.2576,0;.8707,2.0185,0;-3.8806,-8.5038,0;-5.1832,-6.2532,0;-.4326,-.2506,0;-5.1822,-9.2584,0;-6.4859,-7.006,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-3.0195,-7.0035,0;-3.8871,-5.5044,0;-2.8388,-4.8203,0;-2.3379,-5.6857,0;-.6069,-4.6839,0;-1.1078,-3.8184,0;-.2423,-3.3175,0;.2586,-4.183,0;-1.9733,-4.3193,0;1.3069,-3.4988,0;-1.4724,-5.1848,0;
Duplicates	DB07995_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07995_p7.sdf