CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12262_p7 (10012)

Formula C₁₉H₂₀Br₂N₃O₂S

MW 514.25

InChIKey NNTYBKTXMKBRFA-ZRCWUDILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 4.52

logP 4.0768

PSA 98.97

MR 119.304

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.51999

PM7_Total_Energy_ev -4366.98081

PM7_Electronic_Energy_ev -38921.23291

PM7_Dipole_Debye 15.71927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.117

PM7_LUMO_Energy_ev -4.159

PM7_COSMO_Area_square_ang 361.69

PM7_COSMO_Volue_cubic_ang 488.19

PM7_Electron_Affinity_ev 4.159

PM7_Ionization_Energy_ev 11.117

PM7_Energy_Gap_ev 6.958

PM7_Global_Hardness_ev 3.479

PM7_Global_Softness_ev 0.2874389192296637

PM7_Chemical_Potential_ev -7.638

PM7_Electronigativity_ev 7.638

PM7_Back_Donation_Energy_ev -0.86975

PM7_Electrophilicity_ev 8.384455878125898

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

SMILES c1csc2c1[nH]c(cc2=O)NCCC[NH2+]C3c4cc(cc(c4OCC3)Br)Br

Canonical_SMILES Brc1cc(Br)c2c(c1)[C@H]([NH2+]CCCNc1cc(=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)/p+1/fC19H20Br2N3O2S/h22-24H/q+1

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)/p+1/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:47cCCCCCCCCCCCCCCCCCCCNNN+OOSBrBrHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:2.6938,-.3125,0;.47,-4.3854,0;2.1036,-4.9731,0;3.2858,.5023,0;.1278,-5.3251,0;1.736,-.0012,0;.7769,-6.0948,0;1.4542,-4.2051,0;1.7688,-5.9215,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;;-1.2025,-6.4467,0;-.5533,-7.2165,0;-.8581,-5.5012,0;-.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;.4404,-7.0409,0;2.6938,1.3169,0;1.7914,-3.2636,0;2.4147,-6.6849,0;2.8483,-.788,0;.1474,-4.0034,0;2.5954,-4.8829,0;3.7858,.5023,0;-.4337,1.2545,0;-1.5233,-6.8303,0;-1.6357,-6.197,0;-.3818,-7.6862,0;-.9859,-7.4673,0;-1.3505,-5.4147,0;-.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;-1.3595,-4.502,0;-.3595,-4.5005,0;

Duplicates DB12262_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p7.sdf

Formula	C₁₉H₂₀Br₂N₃O₂S
MW	514.25
InChIKey	NNTYBKTXMKBRFA-ZRCWUDILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	4.52
logP	4.0768
PSA	98.97
MR	119.304
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.51999
PM7_Total_Energy_ev	-4366.98081
PM7_Electronic_Energy_ev	-38921.23291
PM7_Dipole_Debye	15.71927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.117
PM7_LUMO_Energy_ev	-4.159
PM7_COSMO_Area_square_ang	361.69
PM7_COSMO_Volue_cubic_ang	488.19
PM7_Electron_Affinity_ev	4.159
PM7_Ionization_Energy_ev	11.117
PM7_Energy_Gap_ev	6.958
PM7_Global_Hardness_ev	3.479
PM7_Global_Softness_ev	0.2874389192296637
PM7_Chemical_Potential_ev	-7.638
PM7_Electronigativity_ev	7.638
PM7_Back_Donation_Energy_ev	-0.86975
PM7_Electrophilicity_ev	8.384455878125898
OPENEYE_Name	[(4~{R})-6,8-dibromochroman-4-yl]-[3-[(7-oxo-4~{H}-thieno[3,2-b]pyridin-5-yl)amino]propyl]ammonium
SMILES	c1csc2c1[nH]c(cc2=O)NCCC[NH2+]C3c4cc(cc(c4OCC3)Br)Br
Canonical_SMILES	Brc1cc(Br)c2c(c1)[C@H]([NH2+]CCCNc1cc(=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)/p+1/fC19H20Br2N3O2S/h22-24H/q+1
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)/p+1/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:47cCCCCCCCCCCCCCCCCCCCNNN+OOSBrBrHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:2.6938,-.3125,0;.47,-4.3854,0;2.1036,-4.9731,0;3.2858,.5023,0;.1278,-5.3251,0;1.736,-.0012,0;.7769,-6.0948,0;1.4542,-4.2051,0;1.7688,-5.9215,0;1.736,1.0058,0;0,1.0058,0;.868,1.5138,0;;-1.2025,-6.4467,0;-.5533,-7.2165,0;-.8581,-5.5012,0;-.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;.4404,-7.0409,0;2.6938,1.3169,0;1.7914,-3.2636,0;2.4147,-6.6849,0;2.8483,-.788,0;.1474,-4.0034,0;2.5954,-4.8829,0;3.7858,.5023,0;-.4337,1.2545,0;-1.5233,-6.8303,0;-1.6357,-6.197,0;-.3818,-7.6862,0;-.9859,-7.4673,0;-1.3505,-5.4147,0;-.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;-1.3595,-4.502,0;-.3595,-4.5005,0;
Duplicates	DB12262_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12262_p7.sdf