CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01224_p0 (1436)

Formula C₂₁H₂₅N₃O₂S

MW 383.51

InChIKey URKOMYMAXPYINW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.1674

PSA 73.6

MR 119.798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.51428

PM7_Total_Energy_ev -4241.3512

PM7_Electronic_Energy_ev -35296.52833

PM7_Dipole_Debye 1.2042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.362

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 401.3

PM7_COSMO_Volue_cubic_ang 462.57

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.362

PM7_Energy_Gap_ev 7.761

PM7_Global_Hardness_ev 3.8805

PM7_Global_Softness_ev 0.2576987501610617

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -0.970125

PM7_Electrophilicity_ev 2.587790523128463

OPENEYE_Name 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol

SMILES c1ccc2c(c1)C(=Nc3ccccc3S2)N4CCN(CC4)CCOCCO

Canonical_SMILES OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2

InChI 1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

InChI_3D 1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,16,17,14,15,18,20,19,21,9,10,11,12,13,22,24,23,25,26,27/E:(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;;s14;s15;;s18;;s20;s10d13;s13s14s15;s16s17s18;s20;s19s21;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;-5.6612,-.0428,0;-.2102,-.9833,0;-5.4299,-1.0265,0;-.7466,.6767,0;-4.9235,.647,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;-.2657,5.4419,0;.1675,6.3432,0;1.4671,9.0471,0;1.0339,8.1458,0;-3.332,1.1502,0;-1.5698,2.7289,0;-.6989,4.5406,0;1.9003,9.9484,0;.6007,7.2445,0;-2.8166,-1.0582,0;.4759,.1535,0;-6.1397,.1021,0;.1605,-1.3188,0;-5.7945,-1.3686,0;-.6427,1.1658,0;-5.0373,1.1339,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;.1849,5.2253,0;-.7164,5.6585,0;-.2832,6.5598,0;.6181,6.1266,0;1.0165,9.2637,0;1.9178,8.8305,0;1.4845,7.9292,0;.5832,8.3624,0;1.6183,10.3613,0;

Duplicates DB01224_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01224_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01224_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01224_p0.sdf

Formula	C₂₁H₂₅N₃O₂S
MW	383.51
InChIKey	URKOMYMAXPYINW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.1674
PSA	73.6
MR	119.798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.51428
PM7_Total_Energy_ev	-4241.3512
PM7_Electronic_Energy_ev	-35296.52833
PM7_Dipole_Debye	1.2042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.362
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	401.3
PM7_COSMO_Volue_cubic_ang	462.57
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.362
PM7_Energy_Gap_ev	7.761
PM7_Global_Hardness_ev	3.8805
PM7_Global_Softness_ev	0.2576987501610617
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-0.970125
PM7_Electrophilicity_ev	2.587790523128463
OPENEYE_Name	2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol
SMILES	c1ccc2c(c1)C(=Nc3ccccc3S2)N4CCN(CC4)CCOCCO
Canonical_SMILES	OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
InChI	1/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
InChI_3D	1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,16,17,14,15,18,20,19,21,9,10,11,12,13,22,24,23,25,26,27/E:(9,10)(11,12)/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;;s14;s15;;s18;;s20;s10d13;s13s14s15;s16s17s18;s20;s19s21;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:;-5.6612,-.0428,0;-.2102,-.9833,0;-5.4299,-1.0265,0;-.7466,.6767,0;-4.9235,.647,0;-1.1671,-1.29,0;-4.4609,-1.3206,0;-1.6992,.3634,0;-3.9613,.3569,0;-1.9095,-.62,0;-3.73,-.6268,0;-2.3279,1.1516,0;-2.136,3.5531,0;-.5724,2.8016,0;-1.7006,4.459,0;-.137,3.7075,0;-.2657,5.4419,0;.1675,6.3432,0;1.4671,9.0471,0;1.0339,8.1458,0;-3.332,1.1502,0;-1.5698,2.7289,0;-.6989,4.5406,0;1.9003,9.9484,0;.6007,7.2445,0;-2.8166,-1.0582,0;.4759,.1535,0;-6.1397,.1021,0;.1605,-1.3188,0;-5.7945,-1.3686,0;-.6427,1.1658,0;-5.0373,1.1339,0;-1.2723,-1.7788,0;-4.3458,-1.8072,0;-2.493,3.2031,0;-2.5425,3.8443,0;-.0911,2.6661,0;-.6228,2.3041,0;-2.1823,4.5931,0;-1.6531,4.9567,0;.222,4.0555,0;.2686,3.4151,0;.1849,5.2253,0;-.7164,5.6585,0;-.2832,6.5598,0;.6181,6.1266,0;1.0165,9.2637,0;1.9178,8.8305,0;1.4845,7.9292,0;.5832,8.3624,0;1.6183,10.3613,0;
Duplicates	DB01224_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01224_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01224_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01224_p0.sdf