CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195522 (108583)

Formula C₁₆H₉IN₂O₂

MW 388.16

InChIKey SDRAETFVRBBLOB-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 4.1721

PSA 65.98

MR 90.782

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.74742

PM7_Total_Energy_ev -3272.09963

PM7_Electronic_Energy_ev -22119.61636

PM7_Dipole_Debye 2.72278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -1.488

PM7_COSMO_Area_square_ang 295.71

PM7_COSMO_Volue_cubic_ang 327.91

PM7_Electron_Affinity_ev 1.488

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 7.189

PM7_Global_Hardness_ev 3.5945

PM7_Global_Softness_ev 0.2782028098483795

PM7_Chemical_Potential_ev -5.0825

PM7_Electronigativity_ev 5.0825

PM7_Back_Donation_Energy_ev -0.898625

PM7_Electrophilicity_ev 3.593240541104465

OPENEYE_Name 10-iodo-11~{H}-indolo[3,2-c]quinoline-6-carboxylic acid

SMILES c1ccc2c(c1)c3c(c4cccc(c4[nH]3)I)c(n2)C(=O)O

Canonical_SMILES OC(=O)c1nc2ccccc2c2c1c1cccc(c1[nH]2)I

InChI 1/C16H9IN2O2/c17-10-6-3-5-9-12-14(19-13(9)10)8-4-1-2-7-11(8)18-15(12)16(20)21/h1-7,19H,(H,20,21)/f/h20H

InChI_3D 1S/C16H9IN2O2/c17-10-6-3-5-9-12-14(19-13(9)10)8-4-1-2-7-11(8)18-15(12)16(20)21/h1-7,19H,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,7,6,9,8,14,11,10,12,13,15,16,21,17,18,19,20/E:(20,21)/F:1,2,3,4,5,7,6,9,8,14,11,10,12,13,15,16,21,17,18,20,19/rA:30nCCCCCCCCCCCCCCCCNNOOIHHHHHHHHH/rB:d1;;s1;d3;s2;s3;s5;d4;s8;d6s9;d8;s9d10;d7s12;s10;s15;s11d15;s12s13;d16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s18;s20;/rC:-.8777,.4982,0;;-6.1086,-2.5318,0;-1.7411,-.0096,0;-5.2332,-3.0344,0;.0037,-1.0053,0;-6.1103,-1.5144,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-5.232,-1.0097,0;-1.7342,-3.0343,0;-1.735,-4.0343,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-2.6014,-4.5336,0;-.8694,-4.535,0;-5.23,-.0097,0;-.8815,.9982,0;.4316,.2524,0;-6.5411,-2.7827,0;-2.1758,.2374,0;-5.2325,-3.5344,0;.4376,-1.2537,0;-6.5433,-1.2643,0;-3.4911,-.5017,0;-.8698,-5.035,0;

Duplicates ChEBI195522

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195522.sdf

Formula	C₁₆H₉IN₂O₂
MW	388.16
InChIKey	SDRAETFVRBBLOB-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	4.1721
PSA	65.98
MR	90.782
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.74742
PM7_Total_Energy_ev	-3272.09963
PM7_Electronic_Energy_ev	-22119.61636
PM7_Dipole_Debye	2.72278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-1.488
PM7_COSMO_Area_square_ang	295.71
PM7_COSMO_Volue_cubic_ang	327.91
PM7_Electron_Affinity_ev	1.488
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	7.189
PM7_Global_Hardness_ev	3.5945
PM7_Global_Softness_ev	0.2782028098483795
PM7_Chemical_Potential_ev	-5.0825
PM7_Electronigativity_ev	5.0825
PM7_Back_Donation_Energy_ev	-0.898625
PM7_Electrophilicity_ev	3.593240541104465
OPENEYE_Name	10-iodo-11~{H}-indolo[3,2-c]quinoline-6-carboxylic acid
SMILES	c1ccc2c(c1)c3c(c4cccc(c4[nH]3)I)c(n2)C(=O)O
Canonical_SMILES	OC(=O)c1nc2ccccc2c2c1c1cccc(c1[nH]2)I
InChI	1/C16H9IN2O2/c17-10-6-3-5-9-12-14(19-13(9)10)8-4-1-2-7-11(8)18-15(12)16(20)21/h1-7,19H,(H,20,21)/f/h20H
InChI_3D	1S/C16H9IN2O2/c17-10-6-3-5-9-12-14(19-13(9)10)8-4-1-2-7-11(8)18-15(12)16(20)21/h1-7,19H,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,7,6,9,8,14,11,10,12,13,15,16,21,17,18,19,20/E:(20,21)/F:1,2,3,4,5,7,6,9,8,14,11,10,12,13,15,16,21,17,18,20,19/rA:30nCCCCCCCCCCCCCCCCNNOOIHHHHHHHHH/rB:d1;;s1;d3;s2;s3;s5;d4;s8;d6s9;d8;s9d10;d7s12;s10;s15;s11d15;s12s13;d16;s16;s14;s1;s2;s3;s4;s5;s6;s7;s18;s20;/rC:-.8777,.4982,0;;-6.1086,-2.5318,0;-1.7411,-.0096,0;-5.2332,-3.0344,0;.0037,-1.0053,0;-6.1103,-1.5144,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;-2.6075,-1.5147,0;-5.232,-1.0097,0;-1.7342,-3.0343,0;-1.735,-4.0343,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-2.6014,-4.5336,0;-.8694,-4.535,0;-5.23,-.0097,0;-.8815,.9982,0;.4316,.2524,0;-6.5411,-2.7827,0;-2.1758,.2374,0;-5.2325,-3.5344,0;.4376,-1.2537,0;-6.5433,-1.2643,0;-3.4911,-.5017,0;-.8698,-5.035,0;
Duplicates	ChEBI195522
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195522.sdf