CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01731_p0 (1963)

Formula C₁₇H₁₈Br₂N₂O

MW 426.15

InChIKey XUBJEDZHBUPBKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.242

PSA 28.4

MR 99.3918

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.37596

PM7_Total_Energy_ev -3442.8638

PM7_Electronic_Energy_ev -26293.25553

PM7_Dipole_Debye 3.23611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 348.05

PM7_COSMO_Volue_cubic_ang 402.37

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.754

PM7_Electronigativity_ev 4.754

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.935131948051948

OPENEYE_Name (2~{S})-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol

SMILES c1cc(cc2c1n(c3c2cc(cc3)Br)CC(CN(C)C)O)Br

Canonical_SMILES CN(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

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/t13-/m0/s1

AuxInfo 1/0/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)/rA:40cCCCCCCCCCCCCCCCCCNNOBrBrHHHHHHHHHHHHHHHHHH/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;/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;1.5944,5.6208,0;3.3264,5.6232,0;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;1.345,5.1874,0;1.8438,6.0542,0;1.161,5.8702,0;3.0758,6.0559,0;3.577,5.1905,0;3.7591,5.8738,0;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;

Duplicates DB01731_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p0.sdf

Formula	C₁₇H₁₈Br₂N₂O
MW	426.15
InChIKey	XUBJEDZHBUPBKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.242
PSA	28.4
MR	99.3918
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.37596
PM7_Total_Energy_ev	-3442.8638
PM7_Electronic_Energy_ev	-26293.25553
PM7_Dipole_Debye	3.23611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	348.05
PM7_COSMO_Volue_cubic_ang	402.37
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.754
PM7_Electronigativity_ev	4.754
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.935131948051948
OPENEYE_Name	(2~{S})-1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol
SMILES	c1cc(cc2c1n(c3c2cc(cc3)Br)CC(CN(C)C)O)Br
Canonical_SMILES	CN(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
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/t13-/m0/s1
AuxInfo	1/0/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)/rA:40cCCCCCCCCCCCCCCCCCNNOBrBrHHHHHHHHHHHHHHHHHH/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;/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;1.5944,5.6208,0;3.3264,5.6232,0;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;1.345,5.1874,0;1.8438,6.0542,0;1.161,5.8702,0;3.0758,6.0559,0;3.577,5.1905,0;3.7591,5.8738,0;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;
Duplicates	DB01731_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01731_p0.sdf