CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12345 (10100)

Formula C₂₂H₂₄N₈OS

MW 448.54

InChIKey NFTMKHWBOINJGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 3.4992

PSA 122.98

MR 125.104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.37306

PM7_Total_Energy_ev -4984.6798

PM7_Electronic_Energy_ev -40421.35649

PM7_Dipole_Debye 9.64321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 466.98

PM7_COSMO_Volue_cubic_ang 518.67

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 3.159098530569404

OPENEYE_Name 2-[1-(5-ethylpyrimidin-2-yl)-4-piperidyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]thiazole

SMILES c1cc(ccc1n2cnnn2)OCc3csc(n3)C4CCN(CC4)c5ncc(cn5)CC

Canonical_SMILES CCc1cnc(nc1)N1CCC(CC1)c1scc(n1)COc1ccc(cc1)n1cnnn1

InChI 1/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3

InChI_3D 1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3

AuxInfo 1/0/N:20,21,1,2,3,4,15,16,17,18,5,6,22,7,8,9,19,12,10,11,13,14,23,24,25,26,27,28,30,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(23,24)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s1d2;s3d4;d7;;;;;s15;s16;s13s15s16;;s9s20;s12;s5d14;d6s14;d8;s12d13;s25;d27;s8s10s28;s14s17s18;s11s22;s7s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:6.8439,8.886,0;5.6005,10.0961,0;6.1429,8.1657,0;4.8995,9.3757,0;0,1.0051,0;.8674,-.4976,0;5.9514,5.4186,0;8.2571,10.4232,0;;6.5692,9.8476,0;5.1671,8.4068,0;5.0135,5.7655,0;4.9511,4.1449,0;1.7348,1.0051,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;4.3462,2.5028,0;-.3641,-1.3665,0;-.8653,-.5012,0;4.7416,6.7279,0;.8674,1.5126,0;1.7348,0,0;8.7027,11.3184,0;4.395,4.978,0;7.986,12.018,0;7.098,11.5546,0;7.2666,10.5642,0;2.6023,1.5026,0;4.4697,7.6902,0;5.9174,4.419,0;7.3288,8.7639,0;5.4653,10.5774,0;6.2803,7.6849,0;4.4152,9.4999,0;-.4337,1.2538,0;.8674,-.9976,0;6.3666,5.6973,0;8.4896,9.9805,0;4.8387,1.5891,0;4.5163,1.0326,0;3.1632,3.392,0;3.8063,3.3893,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;4.8385,2.415,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.1159,-.0685,0;-1.298,-.7518,0;4.2604,6.5919,0;5.2227,6.8638,0;

Duplicates DB12345

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12345.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12345.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12345.sdf

Formula	C₂₂H₂₄N₈OS
MW	448.54
InChIKey	NFTMKHWBOINJGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	3.4992
PSA	122.98
MR	125.104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.37306
PM7_Total_Energy_ev	-4984.6798
PM7_Electronic_Energy_ev	-40421.35649
PM7_Dipole_Debye	9.64321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	466.98
PM7_COSMO_Volue_cubic_ang	518.67
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	3.159098530569404
OPENEYE_Name	2-[1-(5-ethylpyrimidin-2-yl)-4-piperidyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]thiazole
SMILES	c1cc(ccc1n2cnnn2)OCc3csc(n3)C4CCN(CC4)c5ncc(cn5)CC
Canonical_SMILES	CCc1cnc(nc1)N1CCC(CC1)c1scc(n1)COc1ccc(cc1)n1cnnn1
InChI	1/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
InChI_3D	1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
AuxInfo	1/0/N:20,21,1,2,3,4,15,16,17,18,5,6,22,7,8,9,19,12,10,11,13,14,23,24,25,26,27,28,30,29,31,32/E:(3,4)(5,6)(7,8)(9,10)(11,12)(23,24)/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5s6;s1d2;s3d4;d7;;;;;s15;s16;s13s15s16;;s9s20;s12;s5d14;d6s14;d8;s12d13;s25;d27;s8s10s28;s14s17s18;s11s22;s7s13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;/rC:6.8439,8.886,0;5.6005,10.0961,0;6.1429,8.1657,0;4.8995,9.3757,0;0,1.0051,0;.8674,-.4976,0;5.9514,5.4186,0;8.2571,10.4232,0;;6.5692,9.8476,0;5.1671,8.4068,0;5.0135,5.7655,0;4.9511,4.1449,0;1.7348,1.0051,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;4.3462,2.5028,0;-.3641,-1.3665,0;-.8653,-.5012,0;4.7416,6.7279,0;.8674,1.5126,0;1.7348,0,0;8.7027,11.3184,0;4.395,4.978,0;7.986,12.018,0;7.098,11.5546,0;7.2666,10.5642,0;2.6023,1.5026,0;4.4697,7.6902,0;5.9174,4.419,0;7.3288,8.7639,0;5.4653,10.5774,0;6.2803,7.6849,0;4.4152,9.4999,0;-.4337,1.2538,0;.8674,-.9976,0;6.3666,5.6973,0;8.4896,9.9805,0;4.8387,1.5891,0;4.5163,1.0326,0;3.1632,3.392,0;3.8063,3.3893,0;3.7953,.6193,0;3.1533,.6193,0;2.1181,2.4242,0;2.4424,2.9784,0;4.8385,2.415,0;.0685,-1.1159,0;-.7968,-1.6171,0;-.1135,-1.7992,0;-1.1159,-.0685,0;-1.298,-.7518,0;4.2604,6.5919,0;5.2227,6.8638,0;
Duplicates	DB12345
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12345.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12345.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12345.sdf