CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12262_p0 (10011)

Formula C₁₉H₁₉Br₂N₃O₂S

MW 513.25

InChIKey NNTYBKTXMKBRFA-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.52

logP 5.4939

PSA 94.39

MR 118.046

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.82725

PM7_Total_Energy_ev -4359.95464

PM7_Electronic_Energy_ev -36078.50029

PM7_Dipole_Debye 6.84304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -0.776

PM7_COSMO_Area_square_ang 398.43

PM7_COSMO_Volue_cubic_ang 483.58

PM7_Electron_Affinity_ev 0.776

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.5715

PM7_Electronigativity_ev 4.5715

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 2.7530776248188644

OPENEYE_Name 5-[3-[[(4~{R})-6,8-dibromochroman-4-yl]amino]propylamino]-4~{H}-thieno[3,2-b]pyridin-7-one

SMILES c1csc2c1[nH]c(cc2=O)NCCCNC3c4cc(cc(c4OCC3)Br)Br

Canonical_SMILES Brc1cc(Br)c2c(c1)[C@H](NCCCNc1cc(=O)c3c([nH]1)ccs3)CCO2

InChI 1/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/f/h23-24H

InChI_3D 1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1

AuxInfo 1/1/N:17,14,1,19,18,15,4,2,3,11,8,5,9,16,6,12,13,7,10,26,27,22,21,20,23,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOSBrBrHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s5;s2d3;s3d7;d6;;s10s11;d11;;s14;s5s14;;s17;s17;s6s13;s13s18;s16s19;d12;s7s15;s4s10;s8;s9;s1;s2;s3;s4;s11;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:2.6938,-.3125,0;-4.0046,-4.7874,0;-5.3364,-5.901,0;3.2858,.5023,0;-3.3601,-5.5521,0;1.736,-.0012,0;-3.7048,-6.4981,0;-4.9908,-4.9566,0;-4.6959,-6.6765,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;;-1.7252,-6.1478,0;-2.07,-7.0939,0;-2.3738,-5.3784,0;-.8624,-2.5012,0;-.8639,-1.5013,0;-.861,-3.5012,0;.868,-.4978,0;-.8653,-.5013,0;-.8595,-4.5012,0;.868,2.5138,0;-3.0635,-7.2708,0;2.6938,1.3169,0;-5.6312,-4.1885,0;-5.0399,-7.6155,0;2.8483,-.788,0;-3.833,-4.3178,0;-5.8292,-5.9855,0;3.7858,.5023,0;-.4337,1.2545,0;-1.2921,-6.3976,0;-1.4043,-5.7643,0;-2.0696,-7.5939,0;-1.5776,-7.1806,0;-2.5451,-4.9087,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.361,-3.5005,0;-1.361,-3.502,0;.8677,-.9978,0;-1.2987,-.2519,0;-.4261,-4.7506,0;

Duplicates DB12262_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p0.sdf

Formula	C₁₉H₁₉Br₂N₃O₂S
MW	513.25
InChIKey	NNTYBKTXMKBRFA-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.52
logP	5.4939
PSA	94.39
MR	118.046
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.82725
PM7_Total_Energy_ev	-4359.95464
PM7_Electronic_Energy_ev	-36078.50029
PM7_Dipole_Debye	6.84304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-0.776
PM7_COSMO_Area_square_ang	398.43
PM7_COSMO_Volue_cubic_ang	483.58
PM7_Electron_Affinity_ev	0.776
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.5715
PM7_Electronigativity_ev	4.5715
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	2.7530776248188644
OPENEYE_Name	5-[3-[[(4~{R})-6,8-dibromochroman-4-yl]amino]propylamino]-4~{H}-thieno[3,2-b]pyridin-7-one
SMILES	c1csc2c1[nH]c(cc2=O)NCCCNC3c4cc(cc(c4OCC3)Br)Br
Canonical_SMILES	Brc1cc(Br)c2c(c1)[C@H](NCCCNc1cc(=O)c3c([nH]1)ccs3)CCO2
InChI	1/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/f/h23-24H
InChI_3D	1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1
AuxInfo	1/1/N:17,14,1,19,18,15,4,2,3,11,8,5,9,16,6,12,13,7,10,26,27,22,21,20,23,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOSBrBrHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;s5;s2d3;s3d7;d6;;s10s11;d11;;s14;s5s14;;s17;s17;s6s13;s13s18;s16s19;d12;s7s15;s4s10;s8;s9;s1;s2;s3;s4;s11;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;/rC:2.6938,-.3125,0;-4.0046,-4.7874,0;-5.3364,-5.901,0;3.2858,.5023,0;-3.3601,-5.5521,0;1.736,-.0012,0;-3.7048,-6.4981,0;-4.9908,-4.9566,0;-4.6959,-6.6765,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;;-1.7252,-6.1478,0;-2.07,-7.0939,0;-2.3738,-5.3784,0;-.8624,-2.5012,0;-.8639,-1.5013,0;-.861,-3.5012,0;.868,-.4978,0;-.8653,-.5013,0;-.8595,-4.5012,0;.868,2.5138,0;-3.0635,-7.2708,0;2.6938,1.3169,0;-5.6312,-4.1885,0;-5.0399,-7.6155,0;2.8483,-.788,0;-3.833,-4.3178,0;-5.8292,-5.9855,0;3.7858,.5023,0;-.4337,1.2545,0;-1.2921,-6.3976,0;-1.4043,-5.7643,0;-2.0696,-7.5939,0;-1.5776,-7.1806,0;-2.5451,-4.9087,0;-.3624,-2.5005,0;-1.3624,-2.502,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.361,-3.5005,0;-1.361,-3.502,0;.8677,-.9978,0;-1.2987,-.2519,0;-.4261,-4.7506,0;
Duplicates	DB12262_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p0.sdf