CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08815_p0_t0 (8450)

Formula C₂₈H₃₆N₄O₂S

MW 492.68

InChIKey PQXKDMSYBGKCJA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 7

Number_Bonds 77

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.1966

PSA 84.99

MR 151.547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.76114

PM7_Total_Energy_ev -5437.16252

PM7_Electronic_Energy_ev -53361.29846

PM7_Dipole_Debye 5.00624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.857

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 491.42

PM7_COSMO_Volue_cubic_ang 599.9

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 7.857

PM7_Energy_Gap_ev 7.29

PM7_Global_Hardness_ev 3.645

PM7_Global_Softness_ev 0.27434842249657065

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -0.91125

PM7_Electrophilicity_ev 2.4336

OPENEYE_Name (1~{R},2~{S},6~{R},7~{S})-4-[[(1~{R},2~{R})-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

SMILES c1ccc2c(c1)c(ns2)N3CCN(CC3)CC4CCCCC4CN5C(=O)C6C(C5=O)C7CCC6C7

Canonical_SMILES O=C1N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1

InChI 1/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2

InChI_3D 1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1

AuxInfo 1/0/N:11,10,1,2,15,14,3,4,12,13,19,20,17,18,16,28,27,23,24,26,25,5,6,21,22,7,8,9,29,32,30,31,33,34,35/E:(9,10)(11,12)(13,14)(18,19)(24,25)(27,28)(33,34)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s10;;s12;s10;s11;;;;s17;s18;s8;s9s21;s12s16s21;s13s16s22;s14;s15s25;s25;s26;d7;s7s17s18;s8s9s27;s19s20s28;d8;d9;s6s29;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;/rC:10.551,-2.9144,0;11.0831,-3.7679,0;9.551,-2.951,0;10.6151,-4.6581,0;9.0771,-3.8315,0;9.6098,-4.6862,0;8.0996,-4.074,0;-.5982,-.8144,0;-.5899,.8205,0;3.3484,1.6146,0;4.2881,1.2724,0;-3.2852,-.4992,0;-3.2856,.5069,0;2.5785,.9765,0;4.4595,.2819,0;-2.9659,-.0171,0;6.3952,-3.7739,0;7.5118,-2.4462,0;5.626,-3.1269,0;6.7426,-1.7993,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;2.75,-.014,0;3.6913,-.3663,0;1,-.0051,0;5.0306,-1.4927,0;8.0282,-5.0786,0;7.3343,-3.4303,0;;5.7959,-2.1364,0;-.2952,-1.7674,0;-.2793,1.771,0;8.9615,-5.4568,0;10.7856,-2.4728,0;11.5827,-3.7496,0;9.2868,-2.5265,0;10.8796,-5.0824,0;2.9667,1.9376,0;3.5994,2.0471,0;4.3755,1.7647,0;4.7881,1.2713,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;2.108,.8074,0;2.3307,1.4107,0;4.9296,.4524,0;4.7099,-.1509,0;-3.3513,-.3357,0;-3.3524,.3001,0;6.6455,-4.2067,0;6.0121,-4.0952,0;7.7627,-2.0137,0;7.9812,-2.6187,0;5.3763,-3.5601,0;5.1557,-2.9572,0;6.4948,-1.365,0;7.1266,-1.4791,0;-1.495,-.9956,0;-1.9803,.2574,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;2.6597,-.5058,0;3.4391,-.798,0;.9974,-.5051,0;1.0025,.4949,0;5.3525,-1.1101,0;4.7088,-1.8754,0;

Duplicates DB08815_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t0.sdf

Formula	C₂₈H₃₆N₄O₂S
MW	492.68
InChIKey	PQXKDMSYBGKCJA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	7
Number_Bonds	77
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.1966
PSA	84.99
MR	151.547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.76114
PM7_Total_Energy_ev	-5437.16252
PM7_Electronic_Energy_ev	-53361.29846
PM7_Dipole_Debye	5.00624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.857
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	491.42
PM7_COSMO_Volue_cubic_ang	599.9
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	7.857
PM7_Energy_Gap_ev	7.29
PM7_Global_Hardness_ev	3.645
PM7_Global_Softness_ev	0.27434842249657065
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-0.91125
PM7_Electrophilicity_ev	2.4336
OPENEYE_Name	(1~{R},2~{S},6~{R},7~{S})-4-[[(1~{R},2~{R})-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione
SMILES	c1ccc2c(c1)c(ns2)N3CCN(CC3)CC4CCCCC4CN5C(=O)C6C(C5=O)C7CCC6C7
Canonical_SMILES	O=C1N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1
InChI	1/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2
InChI_3D	1S/C28H36N4O2S/c33-27-24-18-9-10-19(15-18)25(24)28(34)32(27)17-21-6-2-1-5-20(21)16-30-11-13-31(14-12-30)26-22-7-3-4-8-23(22)35-29-26/h3-4,7-8,18-21,24-25H,1-2,5-6,9-17H2/t18-,19+,20-,21-,24+,25-/m0/s1
AuxInfo	1/0/N:11,10,1,2,15,14,3,4,12,13,19,20,17,18,16,28,27,23,24,26,25,5,6,21,22,7,8,9,29,32,30,31,33,34,35/E:(9,10)(11,12)(13,14)(18,19)(24,25)(27,28)(33,34)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s10;;s12;s10;s11;;;;s17;s18;s8;s9s21;s12s16s21;s13s16s22;s14;s15s25;s25;s26;d7;s7s17s18;s8s9s27;s19s20s28;d8;d9;s6s29;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;/rC:10.551,-2.9144,0;11.0831,-3.7679,0;9.551,-2.951,0;10.6151,-4.6581,0;9.0771,-3.8315,0;9.6098,-4.6862,0;8.0996,-4.074,0;-.5982,-.8144,0;-.5899,.8205,0;3.3484,1.6146,0;4.2881,1.2724,0;-3.2852,-.4992,0;-3.2856,.5069,0;2.5785,.9765,0;4.4595,.2819,0;-2.9659,-.0171,0;6.3952,-3.7739,0;7.5118,-2.4462,0;5.626,-3.1269,0;6.7426,-1.7993,0;-1.5469,-.4983,0;-1.5474,.5076,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;2.75,-.014,0;3.6913,-.3663,0;1,-.0051,0;5.0306,-1.4927,0;8.0282,-5.0786,0;7.3343,-3.4303,0;;5.7959,-2.1364,0;-.2952,-1.7674,0;-.2793,1.771,0;8.9615,-5.4568,0;10.7856,-2.4728,0;11.5827,-3.7496,0;9.2868,-2.5265,0;10.8796,-5.0824,0;2.9667,1.9376,0;3.5994,2.0471,0;4.3755,1.7647,0;4.7881,1.2713,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-3.778,.4203,0;-3.4559,.977,0;2.108,.8074,0;2.3307,1.4107,0;4.9296,.4524,0;4.7099,-.1509,0;-3.3513,-.3357,0;-3.3524,.3001,0;6.6455,-4.2067,0;6.0121,-4.0952,0;7.7627,-2.0137,0;7.9812,-2.6187,0;5.3763,-3.5601,0;5.1557,-2.9572,0;6.4948,-1.365,0;7.1266,-1.4791,0;-1.495,-.9956,0;-1.9803,.2574,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;2.6597,-.5058,0;3.4391,-.798,0;.9974,-.5051,0;1.0025,.4949,0;5.3525,-1.1101,0;4.7088,-1.8754,0;
Duplicates	DB08815_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08815_p0_t0.sdf