CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03136 (3413)

Formula C₉H₈IN₂S

MW 303.14

InChIKey YERQOXAYAFWFEJ-PSBGIWIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.8042

PSA 80.28

MR 66.7688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.5055

PM7_Total_Energy_ev -1979.07251

PM7_Electronic_Energy_ev -10859.56984

PM7_Dipole_Debye 15.14286

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.434

PM7_LUMO_Energy_ev -5.328

PM7_COSMO_Area_square_ang 227.74

PM7_COSMO_Volue_cubic_ang 241.4

PM7_Electron_Affinity_ev 5.328

PM7_Ionization_Energy_ev 11.434

PM7_Energy_Gap_ev 6.106

PM7_Global_Hardness_ev 3.053

PM7_Global_Softness_ev 0.32754667540124466

PM7_Chemical_Potential_ev -8.381

PM7_Electronigativity_ev 8.381

PM7_Back_Donation_Energy_ev -0.76325

PM7_Electrophilicity_ev 11.503629380936783

OPENEYE_Name [amino-(4-iodobenzothiophen-2-yl)methylene]ammonium

SMILES c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I

Canonical_SMILES NC(=[NH2])c1sc2c(c1)c(I)ccc2

InChI 1/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1/fC9H8IN2S/h11-12H2/q+1

InChI_3D 1S/C9H8IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,11-12H2

AuxInfo 1/1/N:1,3,2,4,5,7,6,8,9,13,10,11,12/E:(11,12)/F:m/E:m/rA:21nCCCCCCCCCNN+SIHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;d4;s8;s9;d9;s6s8;s7;s1;s2;s3;s4;s10;s10;s11;s11;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;4.5357,1.8014,0;5.2857,1.3684,0;5.2859,-.3636,0;4.5359,-.7967,0;

Duplicates DB03136

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03136.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03136.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03136.sdf

Formula	C₉H₈IN₂S
MW	303.14
InChIKey	YERQOXAYAFWFEJ-PSBGIWIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.8042
PSA	80.28
MR	66.7688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.5055
PM7_Total_Energy_ev	-1979.07251
PM7_Electronic_Energy_ev	-10859.56984
PM7_Dipole_Debye	15.14286
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.434
PM7_LUMO_Energy_ev	-5.328
PM7_COSMO_Area_square_ang	227.74
PM7_COSMO_Volue_cubic_ang	241.4
PM7_Electron_Affinity_ev	5.328
PM7_Ionization_Energy_ev	11.434
PM7_Energy_Gap_ev	6.106
PM7_Global_Hardness_ev	3.053
PM7_Global_Softness_ev	0.32754667540124466
PM7_Chemical_Potential_ev	-8.381
PM7_Electronigativity_ev	8.381
PM7_Back_Donation_Energy_ev	-0.76325
PM7_Electrophilicity_ev	11.503629380936783
OPENEYE_Name	[amino-(4-iodobenzothiophen-2-yl)methylene]ammonium
SMILES	c1cc2c(cc(s2)C(=[NH2+])N)c(c1)I
Canonical_SMILES	NC(=[NH2])c1sc2c(c1)c(I)ccc2
InChI	1/C9H7IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H3,11,12)/p+1/fC9H8IN2S/h11-12H2/q+1
InChI_3D	1S/C9H8IN2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,11-12H2
AuxInfo	1/1/N:1,3,2,4,5,7,6,8,9,13,10,11,12/E:(11,12)/F:m/E:m/rA:21nCCCCCCCCCNN+SIHHHHHHHH/rB:d1;s1;;s4;s2d5;d3s5;d4;s8;s9;d9;s6s8;s7;s1;s2;s3;s4;s10;s10;s11;s11;/rC:0,1.0058,0;.868,1.5138,0;;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;3.2858,.5023,0;4.2858,.5024,0;4.7857,1.3684,0;4.7859,-.3636,0;2.6938,1.3169,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;4.5357,1.8014,0;5.2857,1.3684,0;5.2859,-.3636,0;4.5359,-.7967,0;
Duplicates	DB03136
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03136.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03136.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03136.sdf