CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188278_p0 (102629)

Formula C₁₇H₁₇N₃S

MW 295.4

InChIKey JLOAJISUHPIQOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 2.837

PSA 52.93

MR 98.2287

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.82814

PM7_Total_Energy_ev -3051.97967

PM7_Electronic_Energy_ev -23416.16436

PM7_Dipole_Debye 2.46347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 303.7

PM7_COSMO_Volue_cubic_ang 352.39

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 7.755

PM7_Global_Hardness_ev 3.8775

PM7_Global_Softness_ev 0.2578981302385558

PM7_Chemical_Potential_ev -4.4915

PM7_Electronigativity_ev 4.4915

PM7_Back_Donation_Energy_ev -0.969375

PM7_Electrophilicity_ev 2.601363281753707

OPENEYE_Name 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

SMILES c1ccc2c(c1)C(=Nc3ccccc3S2)N4CCNCC4

Canonical_SMILES N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2

InChI 1/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2

InChI_3D 1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,14,15,16,17,9,10,11,12,13,19,18,20,21/E:(9,10)(11,12)/rA:38nCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;;s14;s15;s10d13;s14s15;s13s16s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;/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;-.1327,3.7164,0;-1.6963,4.4679,0;-.5681,2.8105,0;-2.1317,3.562,0;-3.332,1.1502,0;-.6989,4.5406,0;-1.5698,2.7289,0;-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;.2243,4.0664,0;.2737,3.4252,0;-2.1776,4.6034,0;-1.646,4.9654,0;-.0865,2.6764,0;-.6156,2.3128,0;-2.4907,3.214,0;-2.5373,3.8544,0;-.4823,4.9913,0;

Duplicates ChEBI188278_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188278_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188278_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188278_p0.sdf

Formula	C₁₇H₁₇N₃S
MW	295.4
InChIKey	JLOAJISUHPIQOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	2.837
PSA	52.93
MR	98.2287
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.82814
PM7_Total_Energy_ev	-3051.97967
PM7_Electronic_Energy_ev	-23416.16436
PM7_Dipole_Debye	2.46347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	303.7
PM7_COSMO_Volue_cubic_ang	352.39
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	7.755
PM7_Global_Hardness_ev	3.8775
PM7_Global_Softness_ev	0.2578981302385558
PM7_Chemical_Potential_ev	-4.4915
PM7_Electronigativity_ev	4.4915
PM7_Back_Donation_Energy_ev	-0.969375
PM7_Electrophilicity_ev	2.601363281753707
OPENEYE_Name	6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILES	c1ccc2c(c1)C(=Nc3ccccc3S2)N4CCNCC4
Canonical_SMILES	N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
InChI	1/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
InChI_3D	1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,14,15,16,17,9,10,11,12,13,19,18,20,21/E:(9,10)(11,12)/rA:38nCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;;;s14;s15;s10d13;s14s15;s13s16s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s19;/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;-.1327,3.7164,0;-1.6963,4.4679,0;-.5681,2.8105,0;-2.1317,3.562,0;-3.332,1.1502,0;-.6989,4.5406,0;-1.5698,2.7289,0;-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;.2243,4.0664,0;.2737,3.4252,0;-2.1776,4.6034,0;-1.646,4.9654,0;-.0865,2.6764,0;-.6156,2.3128,0;-2.4907,3.214,0;-2.5373,3.8544,0;-.4823,4.9913,0;
Duplicates	ChEBI188278_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188278_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188278_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188278_p0.sdf