CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08922_p0_t0 (8540)

Formula C₂₃H₃₀N₄O₂S

MW 426.58

InChIKey FBVFZWUMDDXLLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 2

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 3.48

logP 3.3145

PSA 84.99

MR 131.74

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.22963

PM7_Total_Energy_ev -4742.10122

PM7_Electronic_Energy_ev -40716.38333

PM7_Dipole_Debye 5.39719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.873

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 443.37

PM7_COSMO_Volue_cubic_ang 517.44

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 7.873

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -4.2275

PM7_Electronigativity_ev 4.2275

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 2.4512078247154028

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

SMILES c1ccc2c(c1)c(ns2)N3CCN(CC3)CCCCN4C(=O)C5CCCCC5C4=O

Canonical_SMILES O=C1N(CCCCN2CCN(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

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/t17-,18+

AuxInfo 1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5768,-8.7456,0;6.1265,-8.2422,0;5.7048,-11.2115,0;6.6614,-10.9008,0;4.9536,-10.5429,0;6.8668,-9.9215,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;5.1685,-9.5604,0;6.1263,-9.2493,0;4.5508,-6.0287,0;4.2418,-5.0777,0;4.8597,-6.9798,0;3.9328,-4.1266,0;3.2858,.5022,0;3.0028,-1.2637,0;5.1687,-7.9309,0;3.6239,-3.1755,0;3.5768,-8.7454,0;6.9356,-7.6546,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.9403,-11.6526,0;5.3119,-11.5209,0;7.1611,-10.9174,0;6.7314,-11.3959,0;4.6894,-10.9674,0;4.4904,-10.3546,0;7.1325,-9.4979,0;7.3305,-10.1086,0;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;5.5391,-9.8961,0;6.5835,-9.0469,0;5.0263,-5.8742,0;4.0752,-6.1832,0;3.7663,-5.2321,0;4.7173,-4.9232,0;5.3353,-6.8253,0;4.3842,-7.1343,0;3.4573,-4.2811,0;4.4084,-3.9721,0;

Duplicates DB08922_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t0.sdf

Formula	C₂₃H₃₀N₄O₂S
MW	426.58
InChIKey	FBVFZWUMDDXLLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	2
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	3.48
logP	3.3145
PSA	84.99
MR	131.74
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.22963
PM7_Total_Energy_ev	-4742.10122
PM7_Electronic_Energy_ev	-40716.38333
PM7_Dipole_Debye	5.39719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.873
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	443.37
PM7_COSMO_Volue_cubic_ang	517.44
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	7.873
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-4.2275
PM7_Electronigativity_ev	4.2275
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	2.4512078247154028
OPENEYE_Name	(3~{a}~{R},7~{a}~{S})-2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
SMILES	c1ccc2c(c1)c(ns2)N3CCN(CC3)CCCCN4C(=O)C5CCCCC5C4=O
Canonical_SMILES	O=C1N(CCCCN2CCN(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
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/t17-,18+
AuxInfo	1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.5768,-8.7456,0;6.1265,-8.2422,0;5.7048,-11.2115,0;6.6614,-10.9008,0;4.9536,-10.5429,0;6.8668,-9.9215,0;3.9815,-1.4689,0;2.3316,-2.0049,0;4.292,-2.4248,0;2.6421,-2.9608,0;5.1685,-9.5604,0;6.1263,-9.2493,0;4.5508,-6.0287,0;4.2418,-5.0777,0;4.8597,-6.9798,0;3.9328,-4.1266,0;3.2858,.5022,0;3.0028,-1.2637,0;5.1687,-7.9309,0;3.6239,-3.1755,0;3.5768,-8.7454,0;6.9356,-7.6546,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;5.9403,-11.6526,0;5.3119,-11.5209,0;7.1611,-10.9174,0;6.7314,-11.3959,0;4.6894,-10.9674,0;4.4904,-10.3546,0;7.1325,-9.4979,0;7.3305,-10.1086,0;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;5.5391,-9.8961,0;6.5835,-9.0469,0;5.0263,-5.8742,0;4.0752,-6.1832,0;3.7663,-5.2321,0;4.7173,-4.9232,0;5.3353,-6.8253,0;4.3842,-7.1343,0;3.4573,-4.2811,0;4.4084,-3.9721,0;
Duplicates	DB08922_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08922_p0_t0.sdf