CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01029_p0 (1203)

Formula C₂₅H₂₈N₆O

MW 428.54

InChIKey YOSHYTLCDANDAN-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 4.1509

PSA 87.13

MR 132.725

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.25029

PM7_Total_Energy_ev -4859.04651

PM7_Electronic_Energy_ev -45680.05232

PM7_Dipole_Debye 5.17275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 434.32

PM7_COSMO_Volue_cubic_ang 535.13

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.552

PM7_Global_Hardness_ev 4.276

PM7_Global_Softness_ev 0.23386342376052385

PM7_Chemical_Potential_ev -5.092

PM7_Electronigativity_ev 5.092

PM7_Back_Donation_Energy_ev -1.069

PM7_Electrophilicity_ev 3.0318596819457437

OPENEYE_Name 2-butyl-3-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

SMILES c1ccc(c(c1)c2ccc(cc2)CN3C(=O)C4(CCCC4)N=C3CCCC)c5nn[nH]n5

Canonical_SMILES CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCCC2

InChI 1/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/f/h29H

InChI_3D 1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)

AuxInfo 1/1/N:21,24,25,1,2,16,17,3,4,23,7,8,5,6,18,19,22,12,9,10,11,15,13,14,20,29,26,27,28,30,31,32/E:(6,7)(11,12)(13,14)(15,16)(27,28)(29,30)/F:21,24,25,1,2,16,17,3,4,23,7,8,5,6,18,19,22,12,9,10,11,15,13,14,20,29,27,26,30,28,31,32/E:(6,7)(11,12)(13,14)(15,16)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;s11;;;;s16;s16;s17;s14s18s19;;s12;s15;s21;s23s24;s13;d13;d26;d15s20;s27s28;s14s15s22;d14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:-9.4412,3.5945,0;-9.3375,4.5891,0;-8.6352,3.0026,0;-8.4183,4.996,0;-5.391,2.7785,0;-6.4179,1.38,0;-4.5808,2.1835,0;-5.6077,.7851,0;-6.3055,2.3737,0;-7.716,3.4095,0;-7.6029,4.4083,0;-4.685,1.1838,0;-6.6885,4.8131,0;-2.1203,.3042,0;-3.0781,-1.0001,0;;.0051,-1.0001,0;-.9527,.3042,0;-.9445,-1.3138,0;-1.5365,-.5078,0;-6.0977,-1.9394,0;-3.879,.5919,0;-3.89,-1.5839,0;-5.5139,-2.7513,0;-4.702,-2.1676,0;-5.8251,4.3085,0;-6.4814,5.7919,0;-5.0791,4.9768,0;-2.1285,-1.3138,0;-5.482,5.8938,0;-3.073,0,0;-1.8065,1.2537,0;-9.8984,3.3921,0;-9.7418,4.8833,0;-8.6892,2.5056,0;-8.3664,5.4933,0;-5.3369,3.2755,0;-6.876,1.1796,0;-4.1236,2.3859,0;-5.664,.2882,0;.1015,.4896,0;.4975,-.0497,0;.5021,-.9453,0;.1115,-1.4887,0;-1.387,.552,0;-.7517,.762,0;-.7389,-1.7696,0;-1.3762,-1.566,0;-6.5036,-2.2313,0;-5.6917,-1.6475,0;-6.3895,-1.5334,0;-3.5831,.9949,0;-4.175,.1889,0;-3.5982,-1.9898,0;-4.1819,-1.1779,0;-5.2221,-3.1573,0;-5.9199,-3.0432,0;-4.4101,-2.5736,0;-4.9938,-1.7616,0;-5.2302,6.3258,0;

Duplicates DB01029_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01029_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01029_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01029_p0.sdf

Formula	C₂₅H₂₈N₆O
MW	428.54
InChIKey	YOSHYTLCDANDAN-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	4.1509
PSA	87.13
MR	132.725
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.25029
PM7_Total_Energy_ev	-4859.04651
PM7_Electronic_Energy_ev	-45680.05232
PM7_Dipole_Debye	5.17275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	434.32
PM7_COSMO_Volue_cubic_ang	535.13
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.552
PM7_Global_Hardness_ev	4.276
PM7_Global_Softness_ev	0.23386342376052385
PM7_Chemical_Potential_ev	-5.092
PM7_Electronigativity_ev	5.092
PM7_Back_Donation_Energy_ev	-1.069
PM7_Electrophilicity_ev	3.0318596819457437
OPENEYE_Name	2-butyl-3-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
SMILES	c1ccc(c(c1)c2ccc(cc2)CN3C(=O)C4(CCCC4)N=C3CCCC)c5nn[nH]n5
Canonical_SMILES	CCCCC1=NC2(C(=O)N1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CCCC2
InChI	1/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/f/h29H
InChI_3D	1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
AuxInfo	1/1/N:21,24,25,1,2,16,17,3,4,23,7,8,5,6,18,19,22,12,9,10,11,15,13,14,20,29,26,27,28,30,31,32/E:(6,7)(11,12)(13,14)(15,16)(27,28)(29,30)/F:21,24,25,1,2,16,17,3,4,23,7,8,5,6,18,19,22,12,9,10,11,15,13,14,20,29,27,26,30,28,31,32/E:(6,7)(11,12)(13,14)(15,16)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3s9;d4s10;s7d8;s11;;;;s16;s16;s17;s14s18s19;;s12;s15;s21;s23s24;s13;d13;d26;d15s20;s27s28;s14s15s22;d14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:-9.4412,3.5945,0;-9.3375,4.5891,0;-8.6352,3.0026,0;-8.4183,4.996,0;-5.391,2.7785,0;-6.4179,1.38,0;-4.5808,2.1835,0;-5.6077,.7851,0;-6.3055,2.3737,0;-7.716,3.4095,0;-7.6029,4.4083,0;-4.685,1.1838,0;-6.6885,4.8131,0;-2.1203,.3042,0;-3.0781,-1.0001,0;;.0051,-1.0001,0;-.9527,.3042,0;-.9445,-1.3138,0;-1.5365,-.5078,0;-6.0977,-1.9394,0;-3.879,.5919,0;-3.89,-1.5839,0;-5.5139,-2.7513,0;-4.702,-2.1676,0;-5.8251,4.3085,0;-6.4814,5.7919,0;-5.0791,4.9768,0;-2.1285,-1.3138,0;-5.482,5.8938,0;-3.073,0,0;-1.8065,1.2537,0;-9.8984,3.3921,0;-9.7418,4.8833,0;-8.6892,2.5056,0;-8.3664,5.4933,0;-5.3369,3.2755,0;-6.876,1.1796,0;-4.1236,2.3859,0;-5.664,.2882,0;.1015,.4896,0;.4975,-.0497,0;.5021,-.9453,0;.1115,-1.4887,0;-1.387,.552,0;-.7517,.762,0;-.7389,-1.7696,0;-1.3762,-1.566,0;-6.5036,-2.2313,0;-5.6917,-1.6475,0;-6.3895,-1.5334,0;-3.5831,.9949,0;-4.175,.1889,0;-3.5982,-1.9898,0;-4.1819,-1.1779,0;-5.2221,-3.1573,0;-5.9199,-3.0432,0;-4.4101,-2.5736,0;-4.9938,-1.7616,0;-5.2302,6.3258,0;
Duplicates	DB01029_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01029_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01029_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01029_p0.sdf