CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14971 (12150)

Formula C₁₅H₁₄IN₃O₃

MW 411.2

InChIKey FRIZVHMAECRUBR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.1771

PSA 64.43

MR 92.225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.46546

PM7_Total_Energy_ev -3698.28596

PM7_Electronic_Energy_ev -26512.2958

PM7_Dipole_Debye 3.98202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -1.297

PM7_COSMO_Area_square_ang 322.18

PM7_COSMO_Volue_cubic_ang 362.94

PM7_Electron_Affinity_ev 1.297

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -5.1325

PM7_Electronigativity_ev 5.1325

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 3.4340446160865596

OPENEYE_Name ethyl 7-iodo-5-methyl-6-oxo-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

SMILES c1cc-2c(c(c1)I)C(=O)N(Cc3n2cnc3C(=O)OCC)C

Canonical_SMILES CN1Cc2c(ncn2c2c(C1=O)c(I)ccc2)C(=O)OCC

InChI 1/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3

InChI_3D 1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3

AuxInfo 1/0/N:13,14,15,1,3,2,12,4,7,6,9,5,8,10,11,22,16,18,17,19,20,21/rA:36nCCCCCCCCCCCCCCCNNNOOOIHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;;d8;s5;s8;s9;;;s13;d4s8;s4s6s9;s10s12s14;d10;d11;s11s15;s7;s1;s2;s3;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;-.5,-.866,0;1,0,0;-1.6195,-2.4242,0;1,-1.7321,0;0,-1.7321,0;1.5,-.866,0;-1.2594,-4.0017,0;-.401,-3.4888,0;1.6235,-2.5139,0;-1.3491,-4.9977,0;.5,-3.9227,0;-2.4357,-7.41,0;2.1828,-4.1123,0;-2.3461,-6.414,0;-2.0125,-3.3438,0;-.6235,-2.5139,0;1.401,-3.4888,0;2.5984,-2.2914,0;-.5313,-5.5733,0;-2.2564,-5.418,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1.8759,-1.995,0;.8117,-4.3136,0;.1883,-4.3136,0;-2.9337,-7.3652,0;-1.9377,-7.4548,0;-2.4805,-7.908,0;1.8711,-4.5032,0;2.4945,-3.7214,0;2.5737,-4.424,0;-1.8481,-6.4588,0;-2.844,-6.3692,0;

Duplicates DB14971

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14971.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14971.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14971.sdf

Formula	C₁₅H₁₄IN₃O₃
MW	411.2
InChIKey	FRIZVHMAECRUBR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.1771
PSA	64.43
MR	92.225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.46546
PM7_Total_Energy_ev	-3698.28596
PM7_Electronic_Energy_ev	-26512.2958
PM7_Dipole_Debye	3.98202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-1.297
PM7_COSMO_Area_square_ang	322.18
PM7_COSMO_Volue_cubic_ang	362.94
PM7_Electron_Affinity_ev	1.297
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-5.1325
PM7_Electronigativity_ev	5.1325
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	3.4340446160865596
OPENEYE_Name	ethyl 7-iodo-5-methyl-6-oxo-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILES	c1cc-2c(c(c1)I)C(=O)N(Cc3n2cnc3C(=O)OCC)C
Canonical_SMILES	CN1Cc2c(ncn2c2c(C1=O)c(I)ccc2)C(=O)OCC
InChI	1/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
InChI_3D	1S/C15H14IN3O3/c1-3-22-15(21)13-11-7-18(2)14(20)12-9(16)5-4-6-10(12)19(11)8-17-13/h4-6,8H,3,7H2,1-2H3
AuxInfo	1/0/N:13,14,15,1,3,2,12,4,7,6,9,5,8,10,11,22,16,18,17,19,20,21/rA:36nCCCCCCCCCCCCCCCNNNOOOIHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;;d8;s5;s8;s9;;;s13;d4s8;s4s6s9;s10s12s14;d10;d11;s11s15;s7;s1;s2;s3;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;-.5,-.866,0;1,0,0;-1.6195,-2.4242,0;1,-1.7321,0;0,-1.7321,0;1.5,-.866,0;-1.2594,-4.0017,0;-.401,-3.4888,0;1.6235,-2.5139,0;-1.3491,-4.9977,0;.5,-3.9227,0;-2.4357,-7.41,0;2.1828,-4.1123,0;-2.3461,-6.414,0;-2.0125,-3.3438,0;-.6235,-2.5139,0;1.401,-3.4888,0;2.5984,-2.2914,0;-.5313,-5.5733,0;-2.2564,-5.418,0;2.5,-.866,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-1.8759,-1.995,0;.8117,-4.3136,0;.1883,-4.3136,0;-2.9337,-7.3652,0;-1.9377,-7.4548,0;-2.4805,-7.908,0;1.8711,-4.5032,0;2.4945,-3.7214,0;2.5737,-4.424,0;-1.8481,-6.4588,0;-2.844,-6.3692,0;
Duplicates	DB14971
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14971.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14971.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14971.sdf