CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12612_p7 (10384)

Formula C₂₃H₂₅N₄O₃

MW 405.48

InChIKey XRVDGNKRPOAQTN-VPRPZARINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 2.60548

PSA 108.78

MR 113.451

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.43112

PM7_Total_Energy_ev -4784.08589

PM7_Electronic_Energy_ev -39330.37842

PM7_Dipole_Debye 17.01436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.522

PM7_LUMO_Energy_ev -4.024

PM7_COSMO_Area_square_ang 440.68

PM7_COSMO_Volue_cubic_ang 488.83

PM7_Electron_Affinity_ev 4.024

PM7_Ionization_Energy_ev 11.522

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -7.773

PM7_Electronigativity_ev 7.773

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 8.05808602293945

OPENEYE_Name [(1~{S})-4-[5-(3-cyano-4-isopropoxy-phenyl)-1,2,4-oxadiazol-3-yl]indan-1-yl]-(2-hydroxyethyl)ammonium

SMILES C(#N)c1cc(ccc1OC(C)C)c2nc(no2)c3cccc4c3CCC4[NH2+]CCO

Canonical_SMILES OCC[NH2+][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/p+1/fC23H25N4O3/h25H/q+1

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/p+1/t20-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;2.5553,-4.7275,0;3.4209,-5.2281,0;-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;4.2866,-5.7288,0;-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;2.305,-5.1603,0;2.8056,-4.2947,0;3.6713,-4.7953,0;3.1706,-5.661,0;-5.5308,1.1486,0;1.9399,-3.794,0;4.7198,-5.4791,0;1.4393,-4.6597,0;

Duplicates DB12612_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p7.sdf

Formula	C₂₃H₂₅N₄O₃
MW	405.48
InChIKey	XRVDGNKRPOAQTN-VPRPZARINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	2.60548
PSA	108.78
MR	113.451
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.43112
PM7_Total_Energy_ev	-4784.08589
PM7_Electronic_Energy_ev	-39330.37842
PM7_Dipole_Debye	17.01436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.522
PM7_LUMO_Energy_ev	-4.024
PM7_COSMO_Area_square_ang	440.68
PM7_COSMO_Volue_cubic_ang	488.83
PM7_Electron_Affinity_ev	4.024
PM7_Ionization_Energy_ev	11.522
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-7.773
PM7_Electronigativity_ev	7.773
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	8.05808602293945
OPENEYE_Name	[(1~{S})-4-[5-(3-cyano-4-isopropoxy-phenyl)-1,2,4-oxadiazol-3-yl]indan-1-yl]-(2-hydroxyethyl)ammonium
SMILES	C(#N)c1cc(ccc1OC(C)C)c2nc(no2)c3cccc4c3CCC4[NH2+]CCO
Canonical_SMILES	OCC[NH2+][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/p+1/fC23H25N4O3/h25H/q+1
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/p+1/t20-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;2.5553,-4.7275,0;3.4209,-5.2281,0;-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;4.2866,-5.7288,0;-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;2.305,-5.1603,0;2.8056,-4.2947,0;3.6713,-4.7953,0;3.1706,-5.661,0;-5.5308,1.1486,0;1.9399,-3.794,0;4.7198,-5.4791,0;1.4393,-4.6597,0;
Duplicates	DB12612_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12612_p7.sdf