CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01640_t1 (1879)

Formula C₂₄H₂₄IN₃O₂

MW 513.38

InChIKey SIXJROGMOXEICB-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.56

logP 4.6001

PSA 70.89

MR 135.791

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.42994

PM7_Total_Energy_ev -4643.93347

PM7_Electronic_Energy_ev -40093.04916

PM7_Dipole_Debye 4.16449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 419.76

PM7_COSMO_Volue_cubic_ang 521.44

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -4.8735

PM7_Electronigativity_ev 4.8735

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 2.875772157646204

OPENEYE_Name (4~{R})-3-[4-[(~{E})-[(2~{R})-2-[(3-iodophenyl)methyl]-3-oxo-cyclohexylidene]amino]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one

SMILES c1cc(cc(c1)I)CC2C(=Nc3ccc(cc3)C4=NNC(=O)CC4C)CCCC2=O

Canonical_SMILES O=C1NN=C([C@@H](C1)C)c1ccc(cc1)/N=C/1CCCC(=O)[C@@H]1Cc1cccc(c1)I

InChI 1/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,20H,3,6-7,12,14H2,1H3,(H,27,30)/f/h27H

InChI_3D 1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,20H,3,6-7,12,14H2,1H3,(H,27,30)/b26-21+/t15-,20-/m1/s1

AuxInfo 1/1/N:23,1,21,4,7,18,19,2,3,5,6,20,8,24,22,10,9,12,11,14,15,16,17,13,30,27,26,25,28,29/E:(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s9;;s14;s14;;s15;s16;s17;s18s19;s13s20;s22;s10s14;d13;s17s25;s11w15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s26;/rC:8.9963,-.1955,0;2.5958,-1.5012,0;3.4654,.0001,0;8.6494,-1.1334,0;3.4657,-2.005,0;4.3353,-.5037,0;8.352,.576,0;7.0203,-.5361,0;2.6001,-.5012,0;7.6646,-1.3076,0;4.3398,-1.5088,0;7.3607,.4096,0;1.7348,0,0;6.7218,-3.891,0;5.8527,-3.3859,0;6.7249,-4.8961,0;0,1.0051,0;4.9867,-3.886,0;5.8501,-5.3911,0;;4.981,-4.886,0;.8674,-.4976,0;-.2562,-1.8392,0;7.3218,-2.247,0;1.7348,1.0051,0;.8674,1.5126,0;5.8541,-2.3859,0;7.5895,-5.3986,0;-.8675,1.5026,0;6.7197,1.1772,0;9.489,-.1105,0;2.1621,-1.75,0;3.4654,.5001,0;8.9699,-1.5172,0;3.4635,-2.505,0;4.7679,-.253,0;8.5255,1.045,0;6.528,-.6232,0;7.2143,-3.9772,0;4.494,-3.9709,0;4.8166,-3.4158,0;6.1689,-5.7762,0;5.5269,-5.7725,0;-.1701,-.4702,0;-.4925,.0864,0;4.8082,-5.3552,0;4.489,-4.7968,0;1.1884,-.8809,0;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;7.7915,-2.4184,0;6.8521,-2.0756,0;.8674,2.0126,0;

Duplicates DB01640_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t1.sdf

Formula	C₂₄H₂₄IN₃O₂
MW	513.38
InChIKey	SIXJROGMOXEICB-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.56
logP	4.6001
PSA	70.89
MR	135.791
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.42994
PM7_Total_Energy_ev	-4643.93347
PM7_Electronic_Energy_ev	-40093.04916
PM7_Dipole_Debye	4.16449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	419.76
PM7_COSMO_Volue_cubic_ang	521.44
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-4.8735
PM7_Electronigativity_ev	4.8735
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	2.875772157646204
OPENEYE_Name	(4~{R})-3-[4-[(~{E})-[(2~{R})-2-[(3-iodophenyl)methyl]-3-oxo-cyclohexylidene]amino]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
SMILES	c1cc(cc(c1)I)CC2C(=Nc3ccc(cc3)C4=NNC(=O)CC4C)CCCC2=O
Canonical_SMILES	O=C1NN=C([C@@H](C1)C)c1ccc(cc1)/N=C/1CCCC(=O)[C@@H]1Cc1cccc(c1)I
InChI	1/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,20H,3,6-7,12,14H2,1H3,(H,27,30)/f/h27H
InChI_3D	1S/C24H24IN3O2/c1-15-12-23(30)27-28-24(15)17-8-10-19(11-9-17)26-21-6-3-7-22(29)20(21)14-16-4-2-5-18(25)13-16/h2,4-5,8-11,13,15,20H,3,6-7,12,14H2,1H3,(H,27,30)/b26-21+/t15-,20-/m1/s1
AuxInfo	1/1/N:23,1,21,4,7,18,19,2,3,5,6,20,8,24,22,10,9,12,11,14,15,16,17,13,30,27,26,25,28,29/E:(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s9;;s14;s14;;s15;s16;s17;s18s19;s13s20;s22;s10s14;d13;s17s25;s11w15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s26;/rC:8.9963,-.1955,0;2.5958,-1.5012,0;3.4654,.0001,0;8.6494,-1.1334,0;3.4657,-2.005,0;4.3353,-.5037,0;8.352,.576,0;7.0203,-.5361,0;2.6001,-.5012,0;7.6646,-1.3076,0;4.3398,-1.5088,0;7.3607,.4096,0;1.7348,0,0;6.7218,-3.891,0;5.8527,-3.3859,0;6.7249,-4.8961,0;0,1.0051,0;4.9867,-3.886,0;5.8501,-5.3911,0;;4.981,-4.886,0;.8674,-.4976,0;-.2562,-1.8392,0;7.3218,-2.247,0;1.7348,1.0051,0;.8674,1.5126,0;5.8541,-2.3859,0;7.5895,-5.3986,0;-.8675,1.5026,0;6.7197,1.1772,0;9.489,-.1105,0;2.1621,-1.75,0;3.4654,.5001,0;8.9699,-1.5172,0;3.4635,-2.505,0;4.7679,-.253,0;8.5255,1.045,0;6.528,-.6232,0;7.2143,-3.9772,0;4.494,-3.9709,0;4.8166,-3.4158,0;6.1689,-5.7762,0;5.5269,-5.7725,0;-.1701,-.4702,0;-.4925,.0864,0;4.8082,-5.3552,0;4.489,-4.7968,0;1.1884,-.8809,0;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;7.7915,-2.4184,0;6.8521,-2.0756,0;.8674,2.0126,0;
Duplicates	DB01640_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t1.sdf