CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08922_p7_t0 (8542)

Formula C₂₃H₃₁N₄O₂S

MW 427.58

InChIKey FBVFZWUMDDXLLG-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 6

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.5287

PSA 86.19

MR 132.703

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.06432

PM7_Total_Energy_ev -4749.46743

PM7_Electronic_Energy_ev -41141.18787

PM7_Dipole_Debye 5.54785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.63

PM7_LUMO_Energy_ev -3.754

PM7_COSMO_Area_square_ang 446.1

PM7_COSMO_Volue_cubic_ang 523.15

PM7_Electron_Affinity_ev 3.754

PM7_Ionization_Energy_ev 10.63

PM7_Energy_Gap_ev 6.876

PM7_Global_Hardness_ev 3.438

PM7_Global_Softness_ev 0.29086678301337987

PM7_Chemical_Potential_ev -7.192

PM7_Electronigativity_ev 7.192

PM7_Back_Donation_Energy_ev -0.8595

PM7_Electrophilicity_ev 7.522522396742292

OPENEYE_Name (3~{a}~{R},7~{a}~{S})-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]butyl]-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione

SMILES c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)CCCCN4C(=O)C5CCCCC5C4=O

Canonical_SMILES O=C1N(CCCC[NH+]2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1CCCC2

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/h3-4,9-10,17-18H,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/h3-4,9-10,17-18H,1-2,5-8,11-16H2/p+1/t17-,18+

AuxInfo 1/1/N:10,11,1,2,21,20,12,13,3,4,23,22,16,17,14,15,18,19,5,6,7,8,9,24,27,25,26,28,29,30/E:(1,2)(7,8)(13,14)(15,16)(17,18)(22,23)(28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s10;s10;s11;;;s14;s15;s8s12;s9s13s18;;s20;s20;s21;d7;s7s14s15;s8s9s22;s16s17s23;d8;d9;s6s24;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;8.578,-7.2178,0;9.439,-5.8344,0;11.0294,-8.3771,0;11.5609,-7.5232,0;10.0241,-8.3497,0;11.087,-6.6418,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;9.5556,-7.4598,0;10.0877,-6.6048,0;6.8078,-5.1567,0;5.9587,-4.6284,0;7.6568,-5.6851,0;5.1097,-4.1001,0;3.2858,.5022,0;3.0028,-1.2637,0;8.5059,-6.2134,0;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;11.4937,-8.5627,0;10.9283,-8.8667,0;11.9537,-7.2139,0;11.9334,-7.8567,0;10.0956,-8.8445,0;9.5486,-8.5041,0;11.0174,-6.1467,0;11.5622,-6.4862,0;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;10.0552,-7.4778,0;10.307,-6.1554,0;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;

Duplicates DB08922_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p7_t0.sdf

Formula	C₂₃H₃₁N₄O₂S
MW	427.58
InChIKey	FBVFZWUMDDXLLG-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	6
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.5287
PSA	86.19
MR	132.703
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.06432
PM7_Total_Energy_ev	-4749.46743
PM7_Electronic_Energy_ev	-41141.18787
PM7_Dipole_Debye	5.54785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.63
PM7_LUMO_Energy_ev	-3.754
PM7_COSMO_Area_square_ang	446.1
PM7_COSMO_Volue_cubic_ang	523.15
PM7_Electron_Affinity_ev	3.754
PM7_Ionization_Energy_ev	10.63
PM7_Energy_Gap_ev	6.876
PM7_Global_Hardness_ev	3.438
PM7_Global_Softness_ev	0.29086678301337987
PM7_Chemical_Potential_ev	-7.192
PM7_Electronigativity_ev	7.192
PM7_Back_Donation_Energy_ev	-0.8595
PM7_Electrophilicity_ev	7.522522396742292
OPENEYE_Name	(3~{a}~{R},7~{a}~{S})-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-ium-1-yl]butyl]-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
SMILES	c1ccc2c(c1)c(ns2)N3CC[NH+](CC3)CCCCN4C(=O)C5CCCCC5C4=O
Canonical_SMILES	O=C1N(CCCC[NH+]2CCN(CC2)c2nsc3c2cccc3)C(=O)[C@@H]2[C@H]1CCCC2
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/h3-4,9-10,17-18H,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/h3-4,9-10,17-18H,1-2,5-8,11-16H2/p+1/t17-,18+
AuxInfo	1/1/N:10,11,1,2,21,20,12,13,3,4,23,22,16,17,14,15,18,19,5,6,7,8,9,24,27,25,26,28,29,30/E:(1,2)(7,8)(13,14)(15,16)(17,18)(22,23)(28,29)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s10;s10;s11;;;s14;s15;s8s12;s9s13s18;;s20;s20;s21;d7;s7s14s15;s8s9s22;s16s17s23;d8;d9;s6s24;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s27;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;8.578,-7.2178,0;9.439,-5.8344,0;11.0294,-8.3771,0;11.5609,-7.5232,0;10.0241,-8.3497,0;11.087,-6.6418,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;9.5556,-7.4598,0;10.0877,-6.6048,0;6.8078,-5.1567,0;5.9587,-4.6284,0;7.6568,-5.6851,0;5.1097,-4.1001,0;3.2858,.5022,0;3.0028,-1.2637,0;8.5059,-6.2134,0;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;11.4937,-8.5627,0;10.9283,-8.8667,0;11.9537,-7.2139,0;11.9334,-7.8567,0;10.0956,-8.8445,0;9.5486,-8.5041,0;11.0174,-6.1467,0;11.5622,-6.4862,0;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;10.0552,-7.4778,0;10.307,-6.1554,0;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;
Duplicates	DB08922_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p7_t0.sdf