CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196887_t1 (2539731)

Formula C₂₁H₁₉BrN₄O₂S

MW 471.37

InChIKey PYUBIFVXSAKXOZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 6.5715

PSA 86.27

MR 120.149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.45906

PM7_Total_Energy_ev -4567.35044

PM7_Electronic_Energy_ev -41379.83467

PM7_Dipole_Debye 7.98007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.283

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 356.17

PM7_COSMO_Volue_cubic_ang 493.52

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.283

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 2.904272699386503

OPENEYE_Name (~{N}~{E})-~{N}-[(6-bromo-1~{H}-indol-3-yl)methylimino]-5-(dimethylamino)naphthalene-1-sulfonamide

SMILES c1cc2c(cccc2S(=O)(=O)N=NCc3c[nH]c4c3ccc(c4)Br)c(c1)N(C)C

Canonical_SMILES Brc1ccc2c(c1)[nH]cc2C/N=N/S(=O)(=O)c1cccc2c1cccc2N(C)C

InChI 1/C21H19BrN4O2S/c1-26(2)20-7-3-6-18-17(20)5-4-8-21(18)29(27,28)25-24-13-14-12-23-19-11-15(22)9-10-16(14)19/h3-12,23H,13H2,1-2H3

InChI_3D 1S/C21H19BrN4O2S/c1-26(2)20-7-3-6-18-17(20)5-4-8-21(18)29(27,28)25-24-13-14-12-23-19-11-15(22)9-10-16(14)19/h3-12,23H,13H2,1-2H3/b25-24+

AuxInfo 1/0/N:20,21,1,2,4,3,6,7,8,5,9,10,19,14,18,13,11,12,15,16,17,29,23,22,24,25,26,27,28/E:(1,2)(27,28)/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;s4;s3d11;s5;d10s13;s9d13;d6s11;d7s12;s8d9;s14;;;s19;s10s15;w22;s16s20s21;;;s17s24d26d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-1.1192,-5.0901,0;2.496,-4.9806,0;-.4486,-4.3408,0;1.8204,-5.7245,0;.868,-.4978,0;-.811,-6.0474,0;2.1866,-4.0237,0;;.868,1.5138,0;3.2858,.5023,0;.8426,-5.5152,0;.5331,-4.5582,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.1677,-6.2554,0;1.2016,-3.8107,0;0,1.0058,0;3.0028,-1.2636,0;1.4513,-7.4182,0;-.1976,-7.9484,0;2.0517,-1.5725,0;2.6938,1.3169,0;1.8437,-2.5507,0;.4738,-7.2073,0;.5837,-1.9086,0;-.0584,-3.1686,0;.8927,-2.8597,0;-.8675,1.5032,0;-1.6083,-4.9863,0;2.9848,-5.0859,0;-.6018,-3.8649,0;1.9736,-6.2004,0;.8677,-.9978,0;-1.146,-6.4186,0;2.522,-3.6529,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.1573,-1.7391,0;3.4783,-1.1091,0;1.5568,-6.9295,0;1.3459,-7.907,0;1.9401,-7.5237,0;.173,-8.2841,0;-.5681,-7.6128,0;-.5333,-8.319,0;2.8483,1.7924,0;

Duplicates CHEMBL5196887_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t1.sdf

Formula	C₂₁H₁₉BrN₄O₂S
MW	471.37
InChIKey	PYUBIFVXSAKXOZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	6.5715
PSA	86.27
MR	120.149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.45906
PM7_Total_Energy_ev	-4567.35044
PM7_Electronic_Energy_ev	-41379.83467
PM7_Dipole_Debye	7.98007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.283
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	356.17
PM7_COSMO_Volue_cubic_ang	493.52
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.283
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	2.904272699386503
OPENEYE_Name	(~{N}~{E})-~{N}-[(6-bromo-1~{H}-indol-3-yl)methylimino]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILES	c1cc2c(cccc2S(=O)(=O)N=NCc3c[nH]c4c3ccc(c4)Br)c(c1)N(C)C
Canonical_SMILES	Brc1ccc2c(c1)[nH]cc2C/N=N/S(=O)(=O)c1cccc2c1cccc2N(C)C
InChI	1/C21H19BrN4O2S/c1-26(2)20-7-3-6-18-17(20)5-4-8-21(18)29(27,28)25-24-13-14-12-23-19-11-15(22)9-10-16(14)19/h3-12,23H,13H2,1-2H3
InChI_3D	1S/C21H19BrN4O2S/c1-26(2)20-7-3-6-18-17(20)5-4-8-21(18)29(27,28)25-24-13-14-12-23-19-11-15(22)9-10-16(14)19/h3-12,23H,13H2,1-2H3/b25-24+
AuxInfo	1/0/N:20,21,1,2,4,3,6,7,8,5,9,10,19,14,18,13,11,12,15,16,17,29,23,22,24,25,26,27,28/E:(1,2)(27,28)/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOSBrHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;d5;;;s4;s3d11;s5;d10s13;s9d13;d6s11;d7s12;s8d9;s14;;;s19;s10s15;w22;s16s20s21;;;s17s24d26d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s20;s21;s21;s21;s23;/rC:-1.1192,-5.0901,0;2.496,-4.9806,0;-.4486,-4.3408,0;1.8204,-5.7245,0;.868,-.4978,0;-.811,-6.0474,0;2.1866,-4.0237,0;;.868,1.5138,0;3.2858,.5023,0;.8426,-5.5152,0;.5331,-4.5582,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.1677,-6.2554,0;1.2016,-3.8107,0;0,1.0058,0;3.0028,-1.2636,0;1.4513,-7.4182,0;-.1976,-7.9484,0;2.0517,-1.5725,0;2.6938,1.3169,0;1.8437,-2.5507,0;.4738,-7.2073,0;.5837,-1.9086,0;-.0584,-3.1686,0;.8927,-2.8597,0;-.8675,1.5032,0;-1.6083,-4.9863,0;2.9848,-5.0859,0;-.6018,-3.8649,0;1.9736,-6.2004,0;.8677,-.9978,0;-1.146,-6.4186,0;2.522,-3.6529,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.1573,-1.7391,0;3.4783,-1.1091,0;1.5568,-6.9295,0;1.3459,-7.907,0;1.9401,-7.5237,0;.173,-8.2841,0;-.5681,-7.6128,0;-.5333,-8.319,0;2.8483,1.7924,0;
Duplicates	CHEMBL5196887_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t1.sdf