CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197337 (2540206)

Formula C₁₆H₁₂BrN₂

MW 312.19

InChIKey NDVWMWGXXLMVHE-PQOAUWDENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.0613

PSA 19.67

MR 84.6017

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.87709

PM7_Total_Energy_ev -2714.80519

PM7_Electronic_Energy_ev -18790.91269

PM7_Dipole_Debye 7.50543

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.186

PM7_LUMO_Energy_ev -5.203

PM7_COSMO_Area_square_ang 281.88

PM7_COSMO_Volue_cubic_ang 309.4

PM7_Electron_Affinity_ev 5.203

PM7_Ionization_Energy_ev 12.186

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -8.6945

PM7_Electronigativity_ev 8.6945

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 10.825480488328799

OPENEYE_Name 2-bromo-5-methyl-11~{H}-indolo[3,2-c]quinolin-5-ium

SMILES c1ccc2c(c1)c3c[n+](c4ccc(cc4c3[nH]2)Br)C

Canonical_SMILES Brc1ccc2c(c1)c1[nH]c3c(c1c[n+]2C)cccc3

InChI 1/C16H11BrN2/c1-19-9-13-11-4-2-3-5-14(11)18-16(13)12-8-10(17)6-7-15(12)19/h2-9H,1H3/p+1/fC16H12BrN2/h18H/q+1

InChI_3D 1S/C16H11BrN2/c1-19-9-13-11-4-2-3-5-14(11)18-16(13)12-8-10(17)6-7-15(12)19/h2-9H,1H3/p+1

AuxInfo 1/5/N:16,1,2,3,4,6,5,7,8,15,9,10,11,12,14,13,19,17,18/F:m/rA:31nCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s7;d8s9;d4s9;d10s11;s5s10;s6d7;;s12s13;s8d14s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;.0037,-1.0053,0;;-1.7411,-.0096,0;-1.7342,-3.0343,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-.8632,-1.5101,0;-.8777,.4982,0;.0111,-3.026,0;-3.489,-1.0017,0;-.8564,-2.5285,0;-.8854,1.4982,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;.4376,-1.2537,0;.4316,.2524,0;-2.1758,.2374,0;-1.7346,-3.5343,0;.2598,-2.5922,0;-.2377,-3.4597,0;.4448,-3.2747,0;-3.4911,-.5017,0;

Duplicates CHEMBL5197337

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197337.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197337.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197337.sdf

Formula	C₁₆H₁₂BrN₂
MW	312.19
InChIKey	NDVWMWGXXLMVHE-PQOAUWDENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.0613
PSA	19.67
MR	84.6017
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.87709
PM7_Total_Energy_ev	-2714.80519
PM7_Electronic_Energy_ev	-18790.91269
PM7_Dipole_Debye	7.50543
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.186
PM7_LUMO_Energy_ev	-5.203
PM7_COSMO_Area_square_ang	281.88
PM7_COSMO_Volue_cubic_ang	309.4
PM7_Electron_Affinity_ev	5.203
PM7_Ionization_Energy_ev	12.186
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-8.6945
PM7_Electronigativity_ev	8.6945
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	10.825480488328799
OPENEYE_Name	2-bromo-5-methyl-11~{H}-indolo[3,2-c]quinolin-5-ium
SMILES	c1ccc2c(c1)c3c[n+](c4ccc(cc4c3[nH]2)Br)C
Canonical_SMILES	Brc1ccc2c(c1)c1[nH]c3c(c1c[n+]2C)cccc3
InChI	1/C16H11BrN2/c1-19-9-13-11-4-2-3-5-14(11)18-16(13)12-8-10(17)6-7-15(12)19/h2-9H,1H3/p+1/fC16H12BrN2/h18H/q+1
InChI_3D	1S/C16H11BrN2/c1-19-9-13-11-4-2-3-5-14(11)18-16(13)12-8-10(17)6-7-15(12)19/h2-9H,1H3/p+1
AuxInfo	1/5/N:16,1,2,3,4,6,5,7,8,15,9,10,11,12,14,13,19,17,18/F:m/rA:31nCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;s7;d8s9;d4s9;d10s11;s5s10;s6d7;;s12s13;s8d14s16;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;/rC:-6.1086,-2.5318,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-5.232,-1.0097,0;.0037,-1.0053,0;;-1.7411,-.0096,0;-1.7342,-3.0343,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-.8632,-1.5101,0;-.8777,.4982,0;.0111,-3.026,0;-3.489,-1.0017,0;-.8564,-2.5285,0;-.8854,1.4982,0;-6.5411,-2.7827,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-5.231,-.5097,0;.4376,-1.2537,0;.4316,.2524,0;-2.1758,.2374,0;-1.7346,-3.5343,0;.2598,-2.5922,0;-.2377,-3.4597,0;.4448,-3.2747,0;-3.4911,-.5017,0;
Duplicates	CHEMBL5197337
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197337.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197337.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197337.sdf