CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01731_p7 (1964)

Formula C₁₇H₁₉Br₂N₂O

MW 427.16

InChIKey XUBJEDZHBUPBKL-XMSZXMHINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 2.8249

PSA 29.6

MR 100.649

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.62893

PM7_Total_Energy_ev -3449.83814

PM7_Electronic_Energy_ev -26757.65504

PM7_Dipole_Debye 22.95322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.02

PM7_LUMO_Energy_ev -4.07

PM7_COSMO_Area_square_ang 352.16

PM7_COSMO_Volue_cubic_ang 405.25

PM7_Electron_Affinity_ev 4.07

PM7_Ionization_Energy_ev 11.02

PM7_Energy_Gap_ev 6.95

PM7_Global_Hardness_ev 3.475

PM7_Global_Softness_ev 0.28776978417266186

PM7_Chemical_Potential_ev -7.545

PM7_Electronigativity_ev 7.545

PM7_Back_Donation_Energy_ev -0.86875

PM7_Electrophilicity_ev 8.190938848920863

OPENEYE_Name [(2~{R})-3-(3,6-dibromocarbazol-9-yl)-2-hydroxy-propyl]-dimethyl-ammonium

SMILES c1cc(cc2c1n(c3c2cc(cc3)Br)CC(C[NH+](C)C)O)Br

Canonical_SMILES C[NH+](C[C@@H](Cn1c2ccc(cc2c2c1ccc(c2)Br)Br)O)C

InChI 1/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/p+1/fC17H19Br2N2O/h20H/q+1

InChI_3D 1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:13,14,3,4,1,2,5,6,16,15,11,12,17,7,8,9,10,21,22,19,18,20/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNN+OBrBrHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d7;s2d8;s3d5;s4d6;;;;;s15s16;s9s10s15;s13s14s16;s17;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;s19;/rC:.6786,.7423,0;4.2719,.7349,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;.3065,-.9587,0;4.6229,-.9863,0;1.4611,5.1206,0;2.4597,6.122,0;2.4652,2.122,0;2.4625,4.122,0;2.4638,3.122,0;2.4666,1.122,0;2.4611,5.122,0;1.4638,3.1206,0;-.3669,-1.698,0;5.2851,-1.7356,0;.527,1.2188,0;4.4295,1.2094,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;1.4618,4.6206,0;1.4604,5.6206,0;.9611,5.1199,0;1.9597,6.1213,0;2.9597,6.1227,0;2.459,6.622,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9625,4.1213,0;2.9625,4.1227,0;2.9638,3.1227,0;1.2144,2.6873,0;2.9611,5.1227,0;

Duplicates DB01731_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p7.sdf

Formula	C₁₇H₁₉Br₂N₂O
MW	427.16
InChIKey	XUBJEDZHBUPBKL-XMSZXMHINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	2.8249
PSA	29.6
MR	100.649
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.62893
PM7_Total_Energy_ev	-3449.83814
PM7_Electronic_Energy_ev	-26757.65504
PM7_Dipole_Debye	22.95322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.02
PM7_LUMO_Energy_ev	-4.07
PM7_COSMO_Area_square_ang	352.16
PM7_COSMO_Volue_cubic_ang	405.25
PM7_Electron_Affinity_ev	4.07
PM7_Ionization_Energy_ev	11.02
PM7_Energy_Gap_ev	6.95
PM7_Global_Hardness_ev	3.475
PM7_Global_Softness_ev	0.28776978417266186
PM7_Chemical_Potential_ev	-7.545
PM7_Electronigativity_ev	7.545
PM7_Back_Donation_Energy_ev	-0.86875
PM7_Electrophilicity_ev	8.190938848920863
OPENEYE_Name	[(2~{R})-3-(3,6-dibromocarbazol-9-yl)-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1cc(cc2c1n(c3c2cc(cc3)Br)CC(C[NH+](C)C)O)Br
Canonical_SMILES	C[NH+](C[C@@H](Cn1c2ccc(cc2c2c1ccc(c2)Br)Br)O)C
InChI	1/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/p+1/fC17H19Br2N2O/h20H/q+1
InChI_3D	1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:13,14,3,4,1,2,5,6,16,15,11,12,17,7,8,9,10,21,22,19,18,20/E:(1,2)(3,4)(5,6)(7,8)(11,12)(14,15)(16,17)(18,19)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCNN+OBrBrHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6s7;s1d7;s2d8;s3d5;s4d6;;;;;s15s16;s9s10s15;s13s14s16;s17;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s20;s19;/rC:.6786,.7423,0;4.2719,.7349,0;;4.9434,-.0258,0;1.2916,-1.175,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;.3065,-.9587,0;4.6229,-.9863,0;1.4611,5.1206,0;2.4597,6.122,0;2.4652,2.122,0;2.4625,4.122,0;2.4638,3.122,0;2.4666,1.122,0;2.4611,5.122,0;1.4638,3.1206,0;-.3669,-1.698,0;5.2851,-1.7356,0;.527,1.2188,0;4.4295,1.2094,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;3.4721,-1.6603,0;1.4618,4.6206,0;1.4604,5.6206,0;.9611,5.1199,0;1.9597,6.1213,0;2.9597,6.1227,0;2.459,6.622,0;2.9652,2.1227,0;1.9652,2.1213,0;1.9625,4.1213,0;2.9625,4.1227,0;2.9638,3.1227,0;1.2144,2.6873,0;2.9611,5.1227,0;
Duplicates	DB01731_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p7.sdf