CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17047_p0_t0 (13299)

Formula C₁₆H₁₄BrN₅O₄S

MW 452.28

InChIKey QTHCAAFKVUWAFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.4634

PSA 125.08

MR 104.069

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.74642

PM7_Total_Energy_ev -4659.99207

PM7_Electronic_Energy_ev -34858.28648

PM7_Dipole_Debye 7.99969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -1.615

PM7_COSMO_Area_square_ang 381.09

PM7_COSMO_Volue_cubic_ang 438.07

PM7_Electron_Affinity_ev 1.615

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -5.498

PM7_Electronigativity_ev 5.498

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 3.892351789853206

OPENEYE_Name ~{N}-[(~{E})-(6-bromoimidazo[1,2-a]pyridin-3-yl)methyleneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide

SMILES c1cc(cc(c1C)S(=O)(=O)N(C)N=Cc2cnc3n2cc(cc3)Br)[N+](=O)[O-]

Canonical_SMILES Brc1ccc2n(c1)c(/C=N/N(S(=O)(=O)c1cc(ccc1C)[N](=O)O)C)cn2

InChI 1/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3

InChI_3D 1S/C16H15BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3,(H,23,24)/b19-9+

AuxInfo 1/0/N:15,16,1,11,2,10,3,4,14,12,5,13,6,8,7,9,27,17,18,20,19,21,22,23,24,25,26/E:(23,24)(25,26)/CRV:22.5,27.6/rA:41cCCCCCCCCCCCCCCCCNNNNN+O-OOOSBrHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;s9;d10;;s11d12;s8;s5;;s4d9;w14;s8s9s12;s16s18;s6;s21;d21;;;s7s20d24d25;s13;s1;s2;s3;s4;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:-.3524,5.9923,0;-.0406,6.9425,0;1.6096,6.4062,0;3.2858,.5022,0;.3202,5.2453,0;.937,7.1532,0;1.3046,5.4484,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.0029,2.2678,0;-.2256,3.5825,0;3.621,4.1699,0;2.6938,-.3126,0;2.3337,3.011,0;1.736,1.0058,0;2.6428,3.9621,0;1.2447,8.1047,0;2.2225,8.314,0;.5745,8.8469,0;1.2305,4.0361,0;2.7169,5.3743,0;1.9737,4.7052,0;-.8675,1.5033,0;-.8416,5.8891,0;-.3751,7.314,0;2.0983,6.5115,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.4919,2.3718,0;-.7006,3.7385,0;.2495,3.4266,0;-.3815,3.1075,0;3.7249,3.6809,0;3.517,4.659,0;4.11,4.2739,0;

Duplicates DB17047_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t0.sdf

Formula	C₁₆H₁₄BrN₅O₄S
MW	452.28
InChIKey	QTHCAAFKVUWAFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.4634
PSA	125.08
MR	104.069
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.74642
PM7_Total_Energy_ev	-4659.99207
PM7_Electronic_Energy_ev	-34858.28648
PM7_Dipole_Debye	7.99969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-1.615
PM7_COSMO_Area_square_ang	381.09
PM7_COSMO_Volue_cubic_ang	438.07
PM7_Electron_Affinity_ev	1.615
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-5.498
PM7_Electronigativity_ev	5.498
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	3.892351789853206
OPENEYE_Name	~{N}-[(~{E})-(6-bromoimidazo[1,2-a]pyridin-3-yl)methyleneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide
SMILES	c1cc(cc(c1C)S(=O)(=O)N(C)N=Cc2cnc3n2cc(cc3)Br)[N+](=O)[O-]
Canonical_SMILES	Brc1ccc2n(c1)c(/C=N/N(S(=O)(=O)c1cc(ccc1C)[N](=O)O)C)cn2
InChI	1/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3
InChI_3D	1S/C16H15BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3,(H,23,24)/b19-9+
AuxInfo	1/0/N:15,16,1,11,2,10,3,4,14,12,5,13,6,8,7,9,27,17,18,20,19,21,22,23,24,25,26/E:(23,24)(25,26)/CRV:22.5,27.6/rA:41cCCCCCCCCCCCCCCCCNNNNN+O-OOOSBrHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;s9;d10;;s11d12;s8;s5;;s4d9;w14;s8s9s12;s16s18;s6;s21;d21;;;s7s20d24d25;s13;s1;s2;s3;s4;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;/rC:-.3524,5.9923,0;-.0406,6.9425,0;1.6096,6.4062,0;3.2858,.5022,0;.3202,5.2453,0;.937,7.1532,0;1.3046,5.4484,0;2.6938,1.3168,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;3.0029,2.2678,0;-.2256,3.5825,0;3.621,4.1699,0;2.6938,-.3126,0;2.3337,3.011,0;1.736,1.0058,0;2.6428,3.9621,0;1.2447,8.1047,0;2.2225,8.314,0;.5745,8.8469,0;1.2305,4.0361,0;2.7169,5.3743,0;1.9737,4.7052,0;-.8675,1.5033,0;-.8416,5.8891,0;-.3751,7.314,0;2.0983,6.5115,0;3.7858,.5022,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.4919,2.3718,0;-.7006,3.7385,0;.2495,3.4266,0;-.3815,3.1075,0;3.7249,3.6809,0;3.517,4.659,0;4.11,4.2739,0;
Duplicates	DB17047_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17047_p0_t0.sdf