CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01640_t0 (1878)

Formula C₂₄H₂₄IN₃O₂

MW 513.38

InChIKey QNURTFDBHAQRSI-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 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.5

logP 4.6504

PSA 70.56

MR 135.413

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.79742

PM7_Total_Energy_ev -4643.95653

PM7_Electronic_Energy_ev -39732.55486

PM7_Dipole_Debye 3.74243

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 430.22

PM7_COSMO_Volue_cubic_ang 515.53

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 2.9802780464216636

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

SMILES c1cc(cc(c1)I)CC2=C(CCCC2=O)Nc3ccc(cc3)C4=NNC(=O)CC4C

Canonical_SMILES O=C1NN=C([C@@H](C1)C)c1ccc(cc1)NC1=C(Cc2cccc(c2)I)C(=O)CCC1

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/h2,4-5,8-11,13,15,26H,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/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/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;;d14;s14;;s15;s16;s17;s18s19;s13s20;s22;s10s14;d13;s17s25;s11s15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s26;s27;/rC:8.4467,-5.8908,0;3.4654,.0001,0;2.5958,-1.5012,0;8.4452,-4.8908,0;4.3353,-.5037,0;3.4657,-2.005,0;7.5755,-6.3922,0;6.71,-4.8884,0;2.6001,-.5012,0;7.5813,-4.387,0;4.3398,-1.5088,0;6.7027,-5.8936,0;1.7348,0,0;7.5869,-2.3871,0;6.7208,-1.8871,0;8.4558,-1.892,0;0,1.0051,0;6.7237,-.8819,0;8.4587,-.8868,0;;7.5926,-.3767,0;.8674,-.4976,0;-.2562,-1.8392,0;7.5841,-3.3871,0;1.7348,1.0051,0;.8674,1.5126,0;5.8541,-2.3859,0;9.3197,-2.3957,0;-.8675,1.5026,0;5.836,-6.3924,0;8.8797,-6.1408,0;3.4654,.5001,0;2.1621,-1.75,0;8.8785,-4.6414,0;4.7679,-.253,0;3.4635,-2.505,0;7.5762,-6.8922,0;6.2781,-4.6366,0;6.2312,-.9683,0;6.5522,-.4122,0;8.6329,-.4181,0;8.9507,-.976,0;-.1701,-.4702,0;-.4925,.0864,0;7.2716,.0066,0;7.9159,.0048,0;1.1884,-.8809,0;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;7.0841,-3.3856,0;8.0841,-3.3885,0;.8674,2.0126,0;5.8534,-2.8859,0;

Duplicates DB01640_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t0.sdf

Formula	C₂₄H₂₄IN₃O₂
MW	513.38
InChIKey	QNURTFDBHAQRSI-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	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.5
logP	4.6504
PSA	70.56
MR	135.413
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.79742
PM7_Total_Energy_ev	-4643.95653
PM7_Electronic_Energy_ev	-39732.55486
PM7_Dipole_Debye	3.74243
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	430.22
PM7_COSMO_Volue_cubic_ang	515.53
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	2.9802780464216636
OPENEYE_Name	(4~{R})-3-[4-[[2-[(3-iodophenyl)methyl]-3-oxo-cyclohexen-1-yl]amino]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one
SMILES	c1cc(cc(c1)I)CC2=C(CCCC2=O)Nc3ccc(cc3)C4=NNC(=O)CC4C
Canonical_SMILES	O=C1NN=C([C@@H](C1)C)c1ccc(cc1)NC1=C(Cc2cccc(c2)I)C(=O)CCC1
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/h2,4-5,8-11,13,15,26H,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/h2,4-5,8-11,13,15,26H,3,6-7,12,14H2,1H3,(H,27,30)/t15-/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;;d14;s14;;s15;s16;s17;s18s19;s13s20;s22;s10s14;d13;s17s25;s11s15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s26;s27;/rC:8.4467,-5.8908,0;3.4654,.0001,0;2.5958,-1.5012,0;8.4452,-4.8908,0;4.3353,-.5037,0;3.4657,-2.005,0;7.5755,-6.3922,0;6.71,-4.8884,0;2.6001,-.5012,0;7.5813,-4.387,0;4.3398,-1.5088,0;6.7027,-5.8936,0;1.7348,0,0;7.5869,-2.3871,0;6.7208,-1.8871,0;8.4558,-1.892,0;0,1.0051,0;6.7237,-.8819,0;8.4587,-.8868,0;;7.5926,-.3767,0;.8674,-.4976,0;-.2562,-1.8392,0;7.5841,-3.3871,0;1.7348,1.0051,0;.8674,1.5126,0;5.8541,-2.3859,0;9.3197,-2.3957,0;-.8675,1.5026,0;5.836,-6.3924,0;8.8797,-6.1408,0;3.4654,.5001,0;2.1621,-1.75,0;8.8785,-4.6414,0;4.7679,-.253,0;3.4635,-2.505,0;7.5762,-6.8922,0;6.2781,-4.6366,0;6.2312,-.9683,0;6.5522,-.4122,0;8.6329,-.4181,0;8.9507,-.976,0;-.1701,-.4702,0;-.4925,.0864,0;7.2716,.0066,0;7.9159,.0048,0;1.1884,-.8809,0;-.6396,-1.5182,0;-.5773,-2.2225,0;.1271,-2.1603,0;7.0841,-3.3856,0;8.0841,-3.3885,0;.8674,2.0126,0;5.8534,-2.8859,0;
Duplicates	DB01640_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01640_t0.sdf