CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12612_p0 (10383)

Formula C₂₃H₂₄N₄O₃

MW 404.47

InChIKey XRVDGNKRPOAQTN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.02258

PSA 104.2

MR 112.194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.99884

PM7_Total_Energy_ev -4776.85882

PM7_Electronic_Energy_ev -38908.20426

PM7_Dipole_Debye 4.39699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 437.17

PM7_COSMO_Volue_cubic_ang 489.17

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.6191875721061404

OPENEYE_Name 5-[3-[(1~{S})-1-(2-hydroxyethylamino)indan-4-yl]-1,2,4-oxadiazol-5-yl]-2-isopropoxy-benzonitrile

SMILES C(#N)c1cc(ccc1OC(C)C)c2nc(no2)c3cccc4c3CCC4NCCO

Canonical_SMILES OCCN[C@H]1CCc2c1cccc2c1noc(n1)c1ccc(c(c1)C#N)OC(C)C

InChI 1/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3

InChI_3D 1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1

AuxInfo 1/0/N:19,20,2,5,3,4,16,17,6,21,22,7,1,23,9,8,12,11,10,18,13,14,15,24,27,25,26,29,30,28/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;;s1s7;s4d7;s3;d5;d10s11;s6d8;s10;s9;s12;s16;s11s17;;;;s21;s19s20;t1;s14d15;d14;s18s21;s15s26;s22;s13s23;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s27;s29;/rC:-3.6262,3.528,0;2.1724,-1.5171,0;1.5818,-.703,0;-3.0001,.5888,0;1.7682,-2.4379,0;-3.9563,.899,0;-2.4647,2.2391,0;-3.4208,2.5493,0;-2.2592,1.2604,0;.5868,-.8097,0;.7673,-2.5366,0;.1759,-1.7214,0;-4.1714,1.8809,0;;-1.308,.9518,0;-.7822,-2.0319,0;-.7828,-3.0391,0;.1747,-3.3508,0;-6.6084,.8506,0;-6.5349,2.2629,0;1.6889,-5.2269,0;1.6882,-6.2269,0;-5.8655,1.5201,0;-3.8316,4.5067,0;-1.0015,0,0;.3118,.9518,0;1.6896,-4.2269,0;-.5007,1.5426,0;1.6874,-7.2269,0;-5.1226,2.1895,0;2.6696,-1.4637,0;1.7848,-.2461,0;-2.8953,.0999,0;2.0618,-2.8426,0;-4.3267,.5632,0;-2.0927,2.5733,0;-1.2795,-2.0839,0;-.8858,-1.5428,0;-.8871,-3.5281,0;-1.2801,-2.9865,0;-.0289,-3.8074,0;-6.9431,1.2221,0;-6.2736,.4792,0;-6.9798,.5159,0;-6.9064,1.9282,0;-6.1635,2.5977,0;-6.8697,2.6344,0;2.1889,-5.2272,0;1.1889,-5.2265,0;1.1882,-6.2265,0;2.1882,-6.2272,0;-5.5308,1.1486,0;2.1228,-3.9772,0;1.2542,-7.4766,0;

Duplicates DB12612_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p0.sdf

Formula	C₂₃H₂₄N₄O₃
MW	404.47
InChIKey	XRVDGNKRPOAQTN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.02258
PSA	104.2
MR	112.194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.99884
PM7_Total_Energy_ev	-4776.85882
PM7_Electronic_Energy_ev	-38908.20426
PM7_Dipole_Debye	4.39699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	437.17
PM7_COSMO_Volue_cubic_ang	489.17
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.6191875721061404
OPENEYE_Name	5-[3-[(1~{S})-1-(2-hydroxyethylamino)indan-4-yl]-1,2,4-oxadiazol-5-yl]-2-isopropoxy-benzonitrile
SMILES	C(#N)c1cc(ccc1OC(C)C)c2nc(no2)c3cccc4c3CCC4NCCO
Canonical_SMILES	OCCN[C@H]1CCc2c1cccc2c1noc(n1)c1ccc(c(c1)C#N)OC(C)C
InChI	1/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3
InChI_3D	1S/C23H24N4O3/c1-14(2)29-21-9-6-15(12-16(21)13-24)23-26-22(27-30-23)19-5-3-4-18-17(19)7-8-20(18)25-10-11-28/h3-6,9,12,14,20,25,28H,7-8,10-11H2,1-2H3/t20-/m0/s1
AuxInfo	1/0/N:19,20,2,5,3,4,16,17,6,21,22,7,1,23,9,8,12,11,10,18,13,14,15,24,27,25,26,29,30,28/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;;s1s7;s4d7;s3;d5;d10s11;s6d8;s10;s9;s12;s16;s11s17;;;;s21;s19s20;t1;s14d15;d14;s18s21;s15s26;s22;s13s23;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s27;s29;/rC:-3.6262,3.528,0;2.1724,-1.5171,0;1.5818,-.703,0;-3.0001,.5888,0;1.7682,-2.4379,0;-3.9563,.899,0;-2.4647,2.2391,0;-3.4208,2.5493,0;-2.2592,1.2604,0;.5868,-.8097,0;.7673,-2.5366,0;.1759,-1.7214,0;-4.1714,1.8809,0;;-1.308,.9518,0;-.7822,-2.0319,0;-.7828,-3.0391,0;.1747,-3.3508,0;-6.6084,.8506,0;-6.5349,2.2629,0;1.6889,-5.2269,0;1.6882,-6.2269,0;-5.8655,1.5201,0;-3.8316,4.5067,0;-1.0015,0,0;.3118,.9518,0;1.6896,-4.2269,0;-.5007,1.5426,0;1.6874,-7.2269,0;-5.1226,2.1895,0;2.6696,-1.4637,0;1.7848,-.2461,0;-2.8953,.0999,0;2.0618,-2.8426,0;-4.3267,.5632,0;-2.0927,2.5733,0;-1.2795,-2.0839,0;-.8858,-1.5428,0;-.8871,-3.5281,0;-1.2801,-2.9865,0;-.0289,-3.8074,0;-6.9431,1.2221,0;-6.2736,.4792,0;-6.9798,.5159,0;-6.9064,1.9282,0;-6.1635,2.5977,0;-6.8697,2.6344,0;2.1889,-5.2272,0;1.1889,-5.2265,0;1.1882,-6.2265,0;2.1882,-6.2272,0;-5.5308,1.1486,0;2.1228,-3.9772,0;1.2542,-7.4766,0;
Duplicates	DB12612_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p0.sdf