CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08802_s0_p7 (8438)

Formula C₁₆H₂₀N₃S

MW 286.41

InChIKey OQJBSDFFQWMKBQ-PIMCCVEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 2.2823

PSA 45.87

MR 89.1217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.14799

PM7_Total_Energy_ev -2963.56397

PM7_Electronic_Energy_ev -23066.89976

PM7_Dipole_Debye 15.45005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.264

PM7_LUMO_Energy_ev -3.876

PM7_COSMO_Area_square_ang 301.96

PM7_COSMO_Volue_cubic_ang 354.3

PM7_Electron_Affinity_ev 3.876

PM7_Ionization_Energy_ev 10.264

PM7_Energy_Gap_ev 6.388

PM7_Global_Hardness_ev 3.194

PM7_Global_Softness_ev 0.31308703819661865

PM7_Chemical_Potential_ev -7.07

PM7_Electronigativity_ev 7.07

PM7_Back_Donation_Energy_ev -0.7985

PM7_Electrophilicity_ev 7.824812147777082

OPENEYE_Name dimethyl-[(1~{S})-1-methyl-2-pyrido[3,2-b][1,4]benzothiazin-10-yl-ethyl]ammonium

SMILES c1ccc2c(c1)N(c3c(cccn3)S2)CC(C)[NH+](C)C

Canonical_SMILES C[NH+]([C@H](CN1c2ccccc2Sc2c1nccc2)C)C

InChI 1/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3/p+1/fC16H20N3S/h18H/q+1

InChI_3D 1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,3,4,5,6,7,15,16,8,9,10,11,17,19,18,20/E:(2,3)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;;;;;s12s15;d7s11;s8s11s15;s13s14s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;/rC:;.0004,-1.0081,0;-5.2154,-1.0085,0;-.8739,.5066,0;-.8732,-1.5096,0;-4.3475,-1.5061,0;-5.2154,-.0028,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0085,0;-3.4796,-.0028,0;-1.6195,2.5066,0;-3.6222,3.5012,0;-4.6195,2.4986,0;-2.6169,1.5039,0;-2.6195,2.5039,0;-4.3475,.5051,0;-2.6142,.5039,0;-3.6195,2.5012,0;-2.6116,-1.5074,0;.4332,.2497,0;.4332,-1.2585,0;-5.648,-1.2592,0;-.8748,1.0066,0;-.8737,-2.0096,0;-4.3477,-2.0061,0;-5.6491,.2459,0;-1.6182,2.0066,0;-1.6209,3.0066,0;-1.1195,2.5079,0;-3.1222,3.5026,0;-4.1222,3.4999,0;-3.6235,4.0012,0;-4.6209,2.9985,0;-4.6182,1.9986,0;-5.1195,2.4972,0;-2.1169,1.5052,0;-3.1169,1.5026,0;-2.6209,3.0039,0;-3.6182,2.0012,0;

Duplicates DB08802_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p7.sdf

Formula	C₁₆H₂₀N₃S
MW	286.41
InChIKey	OQJBSDFFQWMKBQ-PIMCCVEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	2.2823
PSA	45.87
MR	89.1217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.14799
PM7_Total_Energy_ev	-2963.56397
PM7_Electronic_Energy_ev	-23066.89976
PM7_Dipole_Debye	15.45005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.264
PM7_LUMO_Energy_ev	-3.876
PM7_COSMO_Area_square_ang	301.96
PM7_COSMO_Volue_cubic_ang	354.3
PM7_Electron_Affinity_ev	3.876
PM7_Ionization_Energy_ev	10.264
PM7_Energy_Gap_ev	6.388
PM7_Global_Hardness_ev	3.194
PM7_Global_Softness_ev	0.31308703819661865
PM7_Chemical_Potential_ev	-7.07
PM7_Electronigativity_ev	7.07
PM7_Back_Donation_Energy_ev	-0.7985
PM7_Electrophilicity_ev	7.824812147777082
OPENEYE_Name	dimethyl-[(1~{S})-1-methyl-2-pyrido[3,2-b][1,4]benzothiazin-10-yl-ethyl]ammonium
SMILES	c1ccc2c(c1)N(c3c(cccn3)S2)CC(C)[NH+](C)C
Canonical_SMILES	C[NH+]([C@H](CN1c2ccccc2Sc2c1nccc2)C)C
InChI	1/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3/p+1/fC16H20N3S/h18H/q+1
InChI_3D	1S/C16H19N3S/c1-12(18(2)3)11-19-13-7-4-5-8-14(13)20-15-9-6-10-17-16(15)19/h4-10,12H,11H2,1-3H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,3,4,5,6,7,15,16,8,9,10,11,17,19,18,20/E:(2,3)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;;;;;s12s15;d7s11;s8s11s15;s13s14s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s19;/rC:;.0004,-1.0081,0;-5.2154,-1.0085,0;-.8739,.5066,0;-.8732,-1.5096,0;-4.3475,-1.5061,0;-5.2154,-.0028,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0085,0;-3.4796,-.0028,0;-1.6195,2.5066,0;-3.6222,3.5012,0;-4.6195,2.4986,0;-2.6169,1.5039,0;-2.6195,2.5039,0;-4.3475,.5051,0;-2.6142,.5039,0;-3.6195,2.5012,0;-2.6116,-1.5074,0;.4332,.2497,0;.4332,-1.2585,0;-5.648,-1.2592,0;-.8748,1.0066,0;-.8737,-2.0096,0;-4.3477,-2.0061,0;-5.6491,.2459,0;-1.6182,2.0066,0;-1.6209,3.0066,0;-1.1195,2.5079,0;-3.1222,3.5026,0;-4.1222,3.4999,0;-3.6235,4.0012,0;-4.6209,2.9985,0;-4.6182,1.9986,0;-5.1195,2.4972,0;-2.1169,1.5052,0;-3.1169,1.5026,0;-2.6209,3.0039,0;-3.6182,2.0012,0;
Duplicates	DB08802_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p7.sdf