CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12958_p0 (10722)

Formula C₁₆H₁₉N₃S

MW 285.41

InChIKey JTTAUPUMOLRVRA-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 4

Unbranched_Chain 3

Chiral_Centers 0

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 3.15

logP 3.701

PSA 44.67

MR 87.864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.78516

PM7_Total_Energy_ev -2956.45062

PM7_Electronic_Energy_ev -22275.0801

PM7_Dipole_Debye 2.48917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.664

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 307.54

PM7_COSMO_Volue_cubic_ang 352.35

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 7.664

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -4.059

PM7_Electronigativity_ev 4.059

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 2.2850875173370317

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

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

Canonical_SMILES CN(CCCN1c2ccccc2Sc2c1nccc2)C

InChI 1/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3

InChI_3D 1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,14,4,5,6,7,16,15,8,9,10,11,17,19,18,20/E:(1,2)/rA:39nCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;;;;s14;s14;d7s11;s8s11s15;s12s13s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;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;-3.4922,5.0016,0;-1.7602,5.0062,0;-2.6195,2.5039,0;-2.6169,1.5039,0;-2.6222,3.5039,0;-4.3475,.5051,0;-2.6142,.5039,0;-2.6249,4.5039,0;-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;-3.7411,4.5679,0;-3.2434,5.4352,0;-3.9259,5.2504,0;-2.0114,5.4385,0;-1.509,4.5739,0;-1.3279,5.2574,0;-3.1195,2.5026,0;-2.1195,2.5052,0;-2.1169,1.5052,0;-3.1169,1.5026,0;-3.1222,3.5026,0;-2.1222,3.5052,0;

Duplicates DB12958_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p0.sdf

Formula	C₁₆H₁₉N₃S
MW	285.41
InChIKey	JTTAUPUMOLRVRA-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	4
Unbranched_Chain	3
Chiral_Centers	0
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	3.15
logP	3.701
PSA	44.67
MR	87.864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.78516
PM7_Total_Energy_ev	-2956.45062
PM7_Electronic_Energy_ev	-22275.0801
PM7_Dipole_Debye	2.48917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.664
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	307.54
PM7_COSMO_Volue_cubic_ang	352.35
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	7.664
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-4.059
PM7_Electronigativity_ev	4.059
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	2.2850875173370317
OPENEYE_Name	~{N},~{N}-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-yl-propan-1-amine
SMILES	c1ccc2c(c1)N(c3c(cccn3)S2)CCCN(C)C
Canonical_SMILES	CN(CCCN1c2ccccc2Sc2c1nccc2)C
InChI	1/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3
InChI_3D	1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,14,4,5,6,7,16,15,8,9,10,11,17,19,18,20/E:(1,2)/rA:39nCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;d5s8;s6;d10;;;;s14;s14;d7s11;s8s11s15;s12s13s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;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;-3.4922,5.0016,0;-1.7602,5.0062,0;-2.6195,2.5039,0;-2.6169,1.5039,0;-2.6222,3.5039,0;-4.3475,.5051,0;-2.6142,.5039,0;-2.6249,4.5039,0;-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;-3.7411,4.5679,0;-3.2434,5.4352,0;-3.9259,5.2504,0;-2.0114,5.4385,0;-1.509,4.5739,0;-1.3279,5.2574,0;-3.1195,2.5026,0;-2.1195,2.5052,0;-2.1169,1.5052,0;-3.1169,1.5026,0;-3.1222,3.5026,0;-2.1222,3.5052,0;
Duplicates	DB12958_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12958_p0.sdf