CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08802_s0_p0 (8437)

Formula C₁₆H₁₉N₃S

MW 285.41

InChIKey OQJBSDFFQWMKBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 3.6994

PSA 44.67

MR 87.864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.24693

PM7_Total_Energy_ev -2956.48718

PM7_Electronic_Energy_ev -22699.56737

PM7_Dipole_Debye 1.92982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.665

PM7_LUMO_Energy_ev -0.465

PM7_COSMO_Area_square_ang 300.07

PM7_COSMO_Volue_cubic_ang 351.43

PM7_Electron_Affinity_ev 0.465

PM7_Ionization_Energy_ev 7.665

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -4.065

PM7_Electronigativity_ev 4.065

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 2.29503125

OPENEYE_Name (2~{S})-~{N},~{N}-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-yl-propan-2-amine

SMILES c1ccc2c(c1)N(c3c(cccn3)S2)CC(C)N(C)C

Canonical_SMILES CN([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

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/t12-/m0/s1

AuxInfo 1/0/N:12,13,14,1,2,3,4,5,6,7,15,16,8,9,10,11,17,19,18,20/E:(2,3)/rA:39cCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/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;/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;-1.7575,4.0062,0;-3.4896,4.0016,0;-2.6169,1.5039,0;-2.6195,2.5039,0;-4.3475,.5051,0;-2.6142,.5039,0;-2.6222,3.5039,0;-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;-1.5064,3.5739,0;-2.0087,4.4385,0;-1.3252,4.2574,0;-3.2407,4.4353,0;-3.7384,3.5679,0;-3.9233,4.2504,0;-2.1169,1.5052,0;-3.1169,1.5026,0;-3.1195,2.5026,0;

Duplicates DB08802_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p0.sdf

Formula	C₁₆H₁₉N₃S
MW	285.41
InChIKey	OQJBSDFFQWMKBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	3.6994
PSA	44.67
MR	87.864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.24693
PM7_Total_Energy_ev	-2956.48718
PM7_Electronic_Energy_ev	-22699.56737
PM7_Dipole_Debye	1.92982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.665
PM7_LUMO_Energy_ev	-0.465
PM7_COSMO_Area_square_ang	300.07
PM7_COSMO_Volue_cubic_ang	351.43
PM7_Electron_Affinity_ev	0.465
PM7_Ionization_Energy_ev	7.665
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-4.065
PM7_Electronigativity_ev	4.065
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	2.29503125
OPENEYE_Name	(2~{S})-~{N},~{N}-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-yl-propan-2-amine
SMILES	c1ccc2c(c1)N(c3c(cccn3)S2)CC(C)N(C)C
Canonical_SMILES	CN([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
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/t12-/m0/s1
AuxInfo	1/0/N:12,13,14,1,2,3,4,5,6,7,15,16,8,9,10,11,17,19,18,20/E:(2,3)/rA:39cCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/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;/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;-1.7575,4.0062,0;-3.4896,4.0016,0;-2.6169,1.5039,0;-2.6195,2.5039,0;-4.3475,.5051,0;-2.6142,.5039,0;-2.6222,3.5039,0;-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;-1.5064,3.5739,0;-2.0087,4.4385,0;-1.3252,4.2574,0;-3.2407,4.4353,0;-3.7384,3.5679,0;-3.9233,4.2504,0;-2.1169,1.5052,0;-3.1169,1.5026,0;-3.1195,2.5026,0;
Duplicates	DB08802_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08802_s0_p0.sdf