CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196887_t0 (2539730)

Formula C₂₁H₁₉BrN₄O₂S

MW 471.37

InChIKey FABLVWRMSPBZEU-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.18

logP 5.9337

PSA 85.94

MR 121.779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.94944

PM7_Total_Energy_ev -4567.78102

PM7_Electronic_Energy_ev -39638.24993

PM7_Dipole_Debye 5.35487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -1.017

PM7_COSMO_Area_square_ang 388.66

PM7_COSMO_Volue_cubic_ang 489.01

PM7_Electron_Affinity_ev 1.017

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.029673589811975

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

SMILES c1cc2c(cccc2S(=O)(=O)NN=Cc3c[nH]c4c3ccc(c4)Br)c(c1)N(C)C

Canonical_SMILES Brc1ccc2c(c1)[nH]cc2/C=N/NS(=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/h3-13,23,25H,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/h3-13,23,25H,1-2H3/b24-13+

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;;;w19;s10s15;s22;s16s20s21;;;s17s24d26d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:-1.466,-3.6311,0;.4364,-6.7072,0;-.4818,-3.8372,0;-.5456,-6.4941,0;.868,-.4978,0;-2.141,-4.3767,0;1.1104,-5.9608,0;;.868,1.5138,0;3.2858,.5023,0;-.8533,-5.5425,0;-.1792,-4.7961,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-1.8317,-5.3282,0;.8024,-5.0013,0;0,1.0058,0;3.0028,-1.2636,0;-2.7005,-7.5771,0;-3.9842,-6.4143,0;2.3336,-2.0067,0;2.6938,1.3169,0;2.6426,-2.9578,0;-3.0066,-6.6251,0;2.7165,-4.37,0;1.2303,-3.0317,0;1.9734,-3.7009,0;-.8675,1.5032,0;-1.6206,-3.1556,0;.5896,-7.1831,0;-.1463,-3.4665,0;-.8812,-6.8647,0;.8677,-.9978,0;-2.6299,-4.2721,0;1.5992,-6.0659,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.4918,-1.3676,0;-2.2245,-7.4241,0;-3.1765,-7.7302,0;-2.5475,-8.0531,0;-4.0896,-6.903,0;-4.4729,-6.3088,0;-3.8787,-5.9255,0;2.8483,1.7924,0;3.1316,-3.0617,0;

Duplicates CHEMBL5196887_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t0.sdf

Formula	C₂₁H₁₉BrN₄O₂S
MW	471.37
InChIKey	FABLVWRMSPBZEU-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.18
logP	5.9337
PSA	85.94
MR	121.779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.94944
PM7_Total_Energy_ev	-4567.78102
PM7_Electronic_Energy_ev	-39638.24993
PM7_Dipole_Debye	5.35487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-1.017
PM7_COSMO_Area_square_ang	388.66
PM7_COSMO_Volue_cubic_ang	489.01
PM7_Electron_Affinity_ev	1.017
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.029673589811975
OPENEYE_Name	~{N}-[(~{E})-(6-bromo-1~{H}-indol-3-yl)methyleneamino]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILES	c1cc2c(cccc2S(=O)(=O)NN=Cc3c[nH]c4c3ccc(c4)Br)c(c1)N(C)C
Canonical_SMILES	Brc1ccc2c(c1)[nH]cc2/C=N/NS(=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/h3-13,23,25H,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/h3-13,23,25H,1-2H3/b24-13+
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;;;w19;s10s15;s22;s16s20s21;;;s17s24d26d27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:-1.466,-3.6311,0;.4364,-6.7072,0;-.4818,-3.8372,0;-.5456,-6.4941,0;.868,-.4978,0;-2.141,-4.3767,0;1.1104,-5.9608,0;;.868,1.5138,0;3.2858,.5023,0;-.8533,-5.5425,0;-.1792,-4.7961,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;-1.8317,-5.3282,0;.8024,-5.0013,0;0,1.0058,0;3.0028,-1.2636,0;-2.7005,-7.5771,0;-3.9842,-6.4143,0;2.3336,-2.0067,0;2.6938,1.3169,0;2.6426,-2.9578,0;-3.0066,-6.6251,0;2.7165,-4.37,0;1.2303,-3.0317,0;1.9734,-3.7009,0;-.8675,1.5032,0;-1.6206,-3.1556,0;.5896,-7.1831,0;-.1463,-3.4665,0;-.8812,-6.8647,0;.8677,-.9978,0;-2.6299,-4.2721,0;1.5992,-6.0659,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;3.4918,-1.3676,0;-2.2245,-7.4241,0;-3.1765,-7.7302,0;-2.5475,-8.0531,0;-4.0896,-6.903,0;-4.4729,-6.3088,0;-3.8787,-5.9255,0;2.8483,1.7924,0;3.1316,-3.0617,0;
Duplicates	CHEMBL5196887_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196887_t0.sdf