CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08922_p0_t1 (8541)

Formula C₂₃H₃₁N₄O₂S

MW 427.58

InChIKey GRZAUXJKSWFZCU-WYOGBEAXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.2073

PSA 94.2

MR 131.515

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.70549

PM7_Total_Energy_ev -4748.14194

PM7_Electronic_Energy_ev -40642.35061

PM7_Dipole_Debye 6.8852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -3.734

PM7_COSMO_Area_square_ang 452.54

PM7_COSMO_Volue_cubic_ang 518.35

PM7_Electron_Affinity_ev 3.734

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 6.093

PM7_Global_Hardness_ev 3.0465

PM7_Global_Softness_ev 0.32824552765468573

PM7_Chemical_Potential_ev -6.7805

PM7_Electronigativity_ev 6.7805

PM7_Back_Donation_Energy_ev -0.761625

PM7_Electrophilicity_ev 7.545573650090268

OPENEYE_Name 2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol

SMILES c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)CCCCn4c(c5c(c4O)CCCC5)O

Canonical_SMILES Oc1c2CCCCc2c(n1CCCC[NH+]1CCN(CC1)c1nsc2c1cccc2)O

InChI 1/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,28-29H,1-2,5-8,11-16H2/p+1/fC23H31N4O2S/h25H/q+1

InChI_3D 1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,28-29H,1-2,5-8,11-16H2/p+1

AuxInfo 1/1/N:14,15,1,2,21,20,12,13,3,4,23,22,18,19,16,17,6,7,5,8,9,10,11,24,27,26,25,28,29,30/E:(1,2)(7,8)(13,14)(15,16)(17,18)(22,23)(28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;s5;d6;d7;s6;s7;s12;s13s14;;;s16;s17;;s20;s20;s21;d9;s10s11s22;s9s16s17;s18s19s23;s10;s11;s8s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;9.5556,-7.4598,0;10.0877,-6.6048,0;1.736,1.0058,0;2.6938,-.3126,0;8.578,-7.2178,0;9.439,-5.8344,0;10.0241,-8.3497,0;11.087,-6.6418,0;11.0294,-8.3771,0;11.5609,-7.5232,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;6.8078,-5.1567,0;5.9587,-4.6284,0;7.6568,-5.6851,0;5.1097,-4.1001,0;3.2858,.5022,0;8.5059,-6.2134,0;3.0028,-1.2637,0;3.6239,-3.1755,0;7.8132,-7.8619,0;9.6792,-4.8637,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;10.0956,-8.8445,0;9.5486,-8.5041,0;11.0174,-6.1467,0;11.5622,-6.4862,0;11.4937,-8.5627,0;10.9283,-8.8667,0;11.9537,-7.2139,0;11.9334,-7.8567,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;7.0719,-4.7322,0;6.5436,-5.5813,0;5.6946,-5.0529,0;6.2229,-4.2039,0;7.921,-5.2605,0;7.3926,-6.1096,0;4.8455,-4.5246,0;5.3738,-3.6756,0;3.4356,-3.6387,0;7.9009,-8.3542,0;9.3189,-4.517,0;

Duplicates DB08922_p0_t1;DB08922_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t1.sdf

Formula	C₂₃H₃₁N₄O₂S
MW	427.58
InChIKey	GRZAUXJKSWFZCU-WYOGBEAXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.2073
PSA	94.2
MR	131.515
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.70549
PM7_Total_Energy_ev	-4748.14194
PM7_Electronic_Energy_ev	-40642.35061
PM7_Dipole_Debye	6.8852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-3.734
PM7_COSMO_Area_square_ang	452.54
PM7_COSMO_Volue_cubic_ang	518.35
PM7_Electron_Affinity_ev	3.734
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	6.093
PM7_Global_Hardness_ev	3.0465
PM7_Global_Softness_ev	0.32824552765468573
PM7_Chemical_Potential_ev	-6.7805
PM7_Electronigativity_ev	6.7805
PM7_Back_Donation_Energy_ev	-0.761625
PM7_Electrophilicity_ev	7.545573650090268
OPENEYE_Name	2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
SMILES	c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)CCCCn4c(c5c(c4O)CCCC5)O
Canonical_SMILES	Oc1c2CCCCc2c(n1CCCC[NH+]1CCN(CC1)c1nsc2c1cccc2)O
InChI	1/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,28-29H,1-2,5-8,11-16H2/p+1/fC23H31N4O2S/h25H/q+1
InChI_3D	1S/C23H30N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h3-4,9-10,28-29H,1-2,5-8,11-16H2/p+1
AuxInfo	1/1/N:14,15,1,2,21,20,12,13,3,4,23,22,18,19,16,17,6,7,5,8,9,10,11,24,27,26,25,28,29,30/E:(1,2)(7,8)(13,14)(15,16)(17,18)(22,23)(28,29)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;s5;d6;d7;s6;s7;s12;s13s14;;;s16;s17;;s20;s20;s21;d9;s10s11s22;s9s16s17;s18s19s23;s10;s11;s8s24;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;s28;s29;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;9.5556,-7.4598,0;10.0877,-6.6048,0;1.736,1.0058,0;2.6938,-.3126,0;8.578,-7.2178,0;9.439,-5.8344,0;10.0241,-8.3497,0;11.087,-6.6418,0;11.0294,-8.3771,0;11.5609,-7.5232,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;6.8078,-5.1567,0;5.9587,-4.6284,0;7.6568,-5.6851,0;5.1097,-4.1001,0;3.2858,.5022,0;8.5059,-6.2134,0;3.0028,-1.2637,0;3.6239,-3.1755,0;7.8132,-7.8619,0;9.6792,-4.8637,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;10.0956,-8.8445,0;9.5486,-8.5041,0;11.0174,-6.1467,0;11.5622,-6.4862,0;11.4937,-8.5627,0;10.9283,-8.8667,0;11.9537,-7.2139,0;11.9334,-7.8567,0;3.998,-.9692,0;4.4765,-1.3989,0;1.8899,-2.2392,0;2.0245,-1.6103,0;4.7331,-2.1893,0;4.6013,-2.8177,0;2.6227,-3.4605,0;2.1468,-3.0295,0;7.0719,-4.7322,0;6.5436,-5.5813,0;5.6946,-5.0529,0;6.2229,-4.2039,0;7.921,-5.2605,0;7.3926,-6.1096,0;4.8455,-4.5246,0;5.3738,-3.6756,0;3.4356,-3.6387,0;7.9009,-8.3542,0;9.3189,-4.517,0;
Duplicates	DB08922_p0_t1;DB08922_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t1.sdf