CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02544_p7 (2822)

Formula C₂₃H₂₈BrN₂OS

MW 460.45

InChIKey UCIDPJLYUKNYFZ-XNKKZDONNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.5

logP 5.3657

PSA 54.8

MR 126.191

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.86099

PM7_Total_Energy_ev -4262.00302

PM7_Electronic_Energy_ev -33793.54771

PM7_Dipole_Debye 50.28828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -4.171

PM7_COSMO_Area_square_ang 469.4

PM7_COSMO_Volue_cubic_ang 522.08

PM7_Electron_Affinity_ev 4.171

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 5.669

PM7_Global_Hardness_ev 2.8345

PM7_Global_Softness_ev 0.3527959075674722

PM7_Chemical_Potential_ev -7.0055

PM7_Electronigativity_ev 7.0055

PM7_Back_Donation_Energy_ev -0.708625

PM7_Electrophilicity_ev 8.657087713882518

OPENEYE_Name (~{R})-allyl-[6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]hexyl]-methyl-ammonium

SMILES c1cc(cc2c1c(ns2)c3ccc(cc3)Br)OCCCCCC[NH+](C)CC=C

Canonical_SMILES C=CC[N@@H+](CCCCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)C

InChI 1/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3/p+1/fC23H28BrN2OS/h26H/q+1

InChI_3D 1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3/p+1

AuxInfo 1/1/N:14,16,15,18,19,20,21,2,3,5,6,4,1,17,22,23,7,9,12,10,8,11,13,28,24,25,26,27/E:(8,9)(10,11)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s7d8;s5d6;s8s9;;d14;;s15;;s18;s18;s19;s20;s21;d13;s16s17s22;s10s23;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:.868,-.4979,0;3.9815,-1.4688,0;2.3314,-2.0049,0;;4.2921,-2.4248,0;2.642,-2.9609,0;.868,1.5137,0;1.736,-.0013,0;3.0028,-1.2637,0;0,1.0058,0;1.736,1.0058,0;3.6239,-3.1757,0;2.6938,-.3126,0;-1.7612,11.0007,0;-.8937,10.5032,0;.1121,8.5062,0;-.8908,9.5032,0;-.8791,5.5033,0;-.8762,4.5033,0;-.882,6.5033,0;-.8733,3.5033,0;-.8849,7.5033,0;-.8704,2.5033,0;3.2858,.5022,0;-.8879,8.5032,0;-.8675,1.5033,0;2.6938,1.3168,0;3.9329,-4.1268,0;.8677,-.9979,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-.4327,-.2506,0;4.7815,-2.5274,0;2.3063,-3.3314,0;.868,2.0137,0;-1.7626,11.5007,0;-2.1934,10.7495,0;-.4614,10.7545,0;.1136,8.0062,0;.1107,9.0062,0;.6121,8.5076,0;-1.3908,9.5018,0;-.3908,9.5047,0;-.3791,5.5047,0;-1.3791,5.5018,0;-1.3762,4.5018,0;-.3762,4.5047,0;-.382,6.5047,0;-1.382,6.5018,0;-1.3733,3.5018,0;-.3733,3.5047,0;-.3849,7.5047,0;-1.3849,7.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;-1.3879,8.5018,0;

Duplicates DB02544_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p7.sdf

Formula	C₂₃H₂₈BrN₂OS
MW	460.45
InChIKey	UCIDPJLYUKNYFZ-XNKKZDONNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.5
logP	5.3657
PSA	54.8
MR	126.191
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.86099
PM7_Total_Energy_ev	-4262.00302
PM7_Electronic_Energy_ev	-33793.54771
PM7_Dipole_Debye	50.28828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-4.171
PM7_COSMO_Area_square_ang	469.4
PM7_COSMO_Volue_cubic_ang	522.08
PM7_Electron_Affinity_ev	4.171
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	5.669
PM7_Global_Hardness_ev	2.8345
PM7_Global_Softness_ev	0.3527959075674722
PM7_Chemical_Potential_ev	-7.0055
PM7_Electronigativity_ev	7.0055
PM7_Back_Donation_Energy_ev	-0.708625
PM7_Electrophilicity_ev	8.657087713882518
OPENEYE_Name	(~{R})-allyl-[6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]hexyl]-methyl-ammonium
SMILES	c1cc(cc2c1c(ns2)c3ccc(cc3)Br)OCCCCCC[NH+](C)CC=C
Canonical_SMILES	C=CC[N@@H+](CCCCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)C
InChI	1/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3/p+1/fC23H28BrN2OS/h26H/q+1
InChI_3D	1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3/p+1
AuxInfo	1/1/N:14,16,15,18,19,20,21,2,3,5,6,4,1,17,22,23,7,9,12,10,8,11,13,28,24,25,26,27/E:(8,9)(10,11)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s7d8;s5d6;s8s9;;d14;;s15;;s18;s18;s19;s20;s21;d13;s16s17s22;s10s23;s11s24;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:.868,-.4979,0;3.9815,-1.4688,0;2.3314,-2.0049,0;;4.2921,-2.4248,0;2.642,-2.9609,0;.868,1.5137,0;1.736,-.0013,0;3.0028,-1.2637,0;0,1.0058,0;1.736,1.0058,0;3.6239,-3.1757,0;2.6938,-.3126,0;-1.7612,11.0007,0;-.8937,10.5032,0;.1121,8.5062,0;-.8908,9.5032,0;-.8791,5.5033,0;-.8762,4.5033,0;-.882,6.5033,0;-.8733,3.5033,0;-.8849,7.5033,0;-.8704,2.5033,0;3.2858,.5022,0;-.8879,8.5032,0;-.8675,1.5033,0;2.6938,1.3168,0;3.9329,-4.1268,0;.8677,-.9979,0;4.3156,-1.0968,0;1.8425,-1.9002,0;-.4327,-.2506,0;4.7815,-2.5274,0;2.3063,-3.3314,0;.868,2.0137,0;-1.7626,11.5007,0;-2.1934,10.7495,0;-.4614,10.7545,0;.1136,8.0062,0;.1107,9.0062,0;.6121,8.5076,0;-1.3908,9.5018,0;-.3908,9.5047,0;-.3791,5.5047,0;-1.3791,5.5018,0;-1.3762,4.5018,0;-.3762,4.5047,0;-.382,6.5047,0;-1.382,6.5018,0;-1.3733,3.5018,0;-.3733,3.5047,0;-.3849,7.5047,0;-1.3849,7.5018,0;-1.3704,2.5018,0;-.3704,2.5047,0;-1.3879,8.5018,0;
Duplicates	DB02544_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p7.sdf