CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198568_m2 (2541493)

Formula C₁₇H₁₂BrN₂O₃S

MW 404.26

InChIKey ILHIXZZLQXMYCR-OZYSNXNTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 5.5761

PSA 91.43

MR 98.5965

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.39254

PM7_Total_Energy_ev -3909.60332

PM7_Electronic_Energy_ev -28661.4404

PM7_Dipole_Debye 11.60001

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.577

PM7_LUMO_Energy_ev 1.044

PM7_COSMO_Area_square_ang 332.52

PM7_COSMO_Volue_cubic_ang 380.74

PM7_Electron_Affinity_ev -1.044

PM7_Ionization_Energy_ev 5.577

PM7_Energy_Gap_ev 6.621

PM7_Global_Hardness_ev 3.3105

PM7_Global_Softness_ev 0.30206917384080956

PM7_Chemical_Potential_ev -2.2665

PM7_Electronigativity_ev 2.2665

PM7_Back_Donation_Energy_ev -0.827625

PM7_Electrophilicity_ev 0.7758680335296783

OPENEYE_Name 9-bromo-5,11-dimethyl-6~{H}-pyrido[3,4-h]carbazole-7-sulfonate

SMILES c1cncc2c1c(c3c(c2C)c4cc(cc(c4[nH]3)S(=O)(=O)[O-])Br)C

Canonical_SMILES Brc1cc2c3c(C)c4cnccc4c(c3[nH]c2c(c1)S(=O)(=O)O)C

InChI 1/C17H13BrN2O3S/c1-8-13-7-19-4-3-11(13)9(2)16-15(8)12-5-10(18)6-14(17(12)20-16)24(21,22)23/h3-7,20H,1-2H3,(H,21,22,23)/p-1/fC17H12BrN2O3S/q-1

InChI_3D 1S/C17H13BrN2O3S/c1-8-13-7-19-4-3-11(13)9(2)16-15(8)12-5-10(18)6-14(17(12)20-16)24(21,22)23/h3-7,20H,1-2H3,(H,21,22,23)

AuxInfo 1/1/N:17,16,1,4,2,3,5,11,10,15,6,7,8,14,9,13,12,24,18,19,20,21,22,23/E:(21,22,23)/F:m/E:m/CRV:24.6/rA:36nCCCCCCCCCCCCCCCCCNNO-OOSBrHHHHHHHHHHHH/rB:;;d1;;s1;d2;s5d6;s7;s6;s8d9;s7;s9d10;s3d12;s2d3;s10;s11;s4d5;s12s13;;;;s14s20d21d22;s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s19;/rC:.8719,.5038,0;6.0818,-1.5041,0;6.9498,.007,0;;.8754,-1.5086,0;1.7424,.0018,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6115,.5047,0;2.6102,-1.5042,0;5.2154,.0036,0;3.4792,.0014,0;6.0808,.5048,0;6.9528,-1.0022,0;2.612,1.5047,0;2.6114,-2.5042,0;.0042,-1.0111,0;4.3407,.5126,0;6.0743,3.2548,0;5.0767,2.2524,0;7.0766,2.2572,0;6.0766,2.2548,0;7.8194,-1.5013,0;.8717,1.0038,0;6.0814,-2.0041,0;7.382,.2584,0;-.4336,.249,0;.8772,-2.0086,0;2.112,1.505,0;3.112,1.5044,0;2.6123,2.0047,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;4.3386,1.0126,0;

Duplicates CHEMBL5198568_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198568_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198568_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198568_m2.sdf

Formula	C₁₇H₁₂BrN₂O₃S
MW	404.26
InChIKey	ILHIXZZLQXMYCR-OZYSNXNTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	5.5761
PSA	91.43
MR	98.5965
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.39254
PM7_Total_Energy_ev	-3909.60332
PM7_Electronic_Energy_ev	-28661.4404
PM7_Dipole_Debye	11.60001
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.577
PM7_LUMO_Energy_ev	1.044
PM7_COSMO_Area_square_ang	332.52
PM7_COSMO_Volue_cubic_ang	380.74
PM7_Electron_Affinity_ev	-1.044
PM7_Ionization_Energy_ev	5.577
PM7_Energy_Gap_ev	6.621
PM7_Global_Hardness_ev	3.3105
PM7_Global_Softness_ev	0.30206917384080956
PM7_Chemical_Potential_ev	-2.2665
PM7_Electronigativity_ev	2.2665
PM7_Back_Donation_Energy_ev	-0.827625
PM7_Electrophilicity_ev	0.7758680335296783
OPENEYE_Name	9-bromo-5,11-dimethyl-6~{H}-pyrido[3,4-h]carbazole-7-sulfonate
SMILES	c1cncc2c1c(c3c(c2C)c4cc(cc(c4[nH]3)S(=O)(=O)[O-])Br)C
Canonical_SMILES	Brc1cc2c3c(C)c4cnccc4c(c3[nH]c2c(c1)S(=O)(=O)O)C
InChI	1/C17H13BrN2O3S/c1-8-13-7-19-4-3-11(13)9(2)16-15(8)12-5-10(18)6-14(17(12)20-16)24(21,22)23/h3-7,20H,1-2H3,(H,21,22,23)/p-1/fC17H12BrN2O3S/q-1
InChI_3D	1S/C17H13BrN2O3S/c1-8-13-7-19-4-3-11(13)9(2)16-15(8)12-5-10(18)6-14(17(12)20-16)24(21,22)23/h3-7,20H,1-2H3,(H,21,22,23)
AuxInfo	1/1/N:17,16,1,4,2,3,5,11,10,15,6,7,8,14,9,13,12,24,18,19,20,21,22,23/E:(21,22,23)/F:m/E:m/CRV:24.6/rA:36nCCCCCCCCCCCCCCCCCNNO-OOSBrHHHHHHHHHHHH/rB:;;d1;;s1;d2;s5d6;s7;s6;s8d9;s7;s9d10;s3d12;s2d3;s10;s11;s4d5;s12s13;;;;s14s20d21d22;s15;s1;s2;s3;s4;s5;s16;s16;s16;s17;s17;s17;s19;/rC:.8719,.5038,0;6.0818,-1.5041,0;6.9498,.007,0;;.8754,-1.5086,0;1.7424,.0018,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;2.6115,.5047,0;2.6102,-1.5042,0;5.2154,.0036,0;3.4792,.0014,0;6.0808,.5048,0;6.9528,-1.0022,0;2.612,1.5047,0;2.6114,-2.5042,0;.0042,-1.0111,0;4.3407,.5126,0;6.0743,3.2548,0;5.0767,2.2524,0;7.0766,2.2572,0;6.0766,2.2548,0;7.8194,-1.5013,0;.8717,1.0038,0;6.0814,-2.0041,0;7.382,.2584,0;-.4336,.249,0;.8772,-2.0086,0;2.112,1.505,0;3.112,1.5044,0;2.6123,2.0047,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;4.3386,1.0126,0;
Duplicates	CHEMBL5198568_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198568_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198568_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198568_m2.sdf