CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02544_p0 (2821)

Formula C₂₃H₂₇BrN₂OS

MW 459.44

InChIKey UCIDPJLYUKNYFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.5

logP 6.7828

PSA 53.6

MR 124.933

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.20221

PM7_Total_Energy_ev -4254.82422

PM7_Electronic_Energy_ev -33397.44614

PM7_Dipole_Debye 6.2745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.544

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 468.6

PM7_COSMO_Volue_cubic_ang 519.92

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.544

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 2.898036832833094

OPENEYE_Name ~{N}-allyl-6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-~{N}-methyl-hexan-1-amine

SMILES c1cc(cc2c1c(ns2)c3ccc(cc3)Br)OCCCCCCN(C)CC=C

Canonical_SMILES C=CCN(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

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

AuxInfo 1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-7.7782,-4.5169,0;-6.9136,-4.0143,0;-7.7869,-1.5169,0;-6.9165,-3.0143,0;-4.3257,-.5068,0;-3.4612,-.0043,0;-5.1903,-1.0093,0;-2.5966,.4982,0;-6.0549,-1.5118,0;-1.732,1.0008,0;3.2858,.5022,0;-6.9194,-2.0144,0;-.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;-7.7767,-5.0169,0;-8.2119,-4.2681,0;-6.4799,-4.2631,0;-7.5382,-1.0831,0;-8.0357,-1.9506,0;-8.2207,-1.2681,0;-6.4165,-3.0129,0;-7.4165,-3.0158,0;-4.577,-.0745,0;-4.0745,-.9391,0;-3.2099,-.4366,0;-3.7124,.428,0;-5.4416,-.577,0;-4.939,-1.4416,0;-2.3454,.066,0;-2.8479,.9305,0;-6.3061,-1.0796,0;-5.8036,-1.9441,0;-1.4808,.5685,0;-1.9833,1.433,0;

Duplicates DB02544_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p0.sdf

Formula	C₂₃H₂₇BrN₂OS
MW	459.44
InChIKey	UCIDPJLYUKNYFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.5
logP	6.7828
PSA	53.6
MR	124.933
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.20221
PM7_Total_Energy_ev	-4254.82422
PM7_Electronic_Energy_ev	-33397.44614
PM7_Dipole_Debye	6.2745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.544
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	468.6
PM7_COSMO_Volue_cubic_ang	519.92
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.544
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	2.898036832833094
OPENEYE_Name	~{N}-allyl-6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-~{N}-methyl-hexan-1-amine
SMILES	c1cc(cc2c1c(ns2)c3ccc(cc3)Br)OCCCCCCN(C)CC=C
Canonical_SMILES	C=CCN(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
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
AuxInfo	1/0/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-7.7782,-4.5169,0;-6.9136,-4.0143,0;-7.7869,-1.5169,0;-6.9165,-3.0143,0;-4.3257,-.5068,0;-3.4612,-.0043,0;-5.1903,-1.0093,0;-2.5966,.4982,0;-6.0549,-1.5118,0;-1.732,1.0008,0;3.2858,.5022,0;-6.9194,-2.0144,0;-.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;-7.7767,-5.0169,0;-8.2119,-4.2681,0;-6.4799,-4.2631,0;-7.5382,-1.0831,0;-8.0357,-1.9506,0;-8.2207,-1.2681,0;-6.4165,-3.0129,0;-7.4165,-3.0158,0;-4.577,-.0745,0;-4.0745,-.9391,0;-3.2099,-.4366,0;-3.7124,.428,0;-5.4416,-.577,0;-4.939,-1.4416,0;-2.3454,.066,0;-2.8479,.9305,0;-6.3061,-1.0796,0;-5.8036,-1.9441,0;-1.4808,.5685,0;-1.9833,1.433,0;
Duplicates	DB02544_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02544_p0.sdf