CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01237_s0_p7 (1455)

Formula C₁₇H₂₁BrNO

MW 335.26

InChIKey NUNIWXHYABYXKF-ZIVUKZMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 2.6996

PSA 13.67

MR 88.0617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.14621

PM7_Total_Energy_ev -3067.87014

PM7_Electronic_Energy_ev -22577.73545

PM7_Dipole_Debye 23.21101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.5

PM7_LUMO_Energy_ev -4.26

PM7_COSMO_Area_square_ang 341.29

PM7_COSMO_Volue_cubic_ang 380.07

PM7_Electron_Affinity_ev 4.26

PM7_Ionization_Energy_ev 11.5

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -7.88

PM7_Electronigativity_ev 7.88

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 8.57657458563536

OPENEYE_Name 2-[(~{S})-(4-bromophenyl)-phenyl-methoxy]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccc(cc2)Br)OCC[NH+](C)C

Canonical_SMILES C[NH+](CCO[C@H](c1ccc(cc1)Br)c1ccccc1)C

InChI 1/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/p+1/fC17H21BrNO/h19H/q+1

InChI_3D 1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,15,16,10,11,12,17,20,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s15;s10s11;s13s14s15;s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;-4,4.0104,0;-5,3.0104,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-3.5,4.0104,0;-4.5,4.0104,0;-4,4.5104,0;-5,3.5104,0;-5,2.5104,0;-5.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-4,2.5104,0;

Duplicates DB01237_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p7.sdf

Formula	C₁₇H₂₁BrNO
MW	335.26
InChIKey	NUNIWXHYABYXKF-ZIVUKZMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	2.6996
PSA	13.67
MR	88.0617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.14621
PM7_Total_Energy_ev	-3067.87014
PM7_Electronic_Energy_ev	-22577.73545
PM7_Dipole_Debye	23.21101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.5
PM7_LUMO_Energy_ev	-4.26
PM7_COSMO_Area_square_ang	341.29
PM7_COSMO_Volue_cubic_ang	380.07
PM7_Electron_Affinity_ev	4.26
PM7_Ionization_Energy_ev	11.5
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-7.88
PM7_Electronigativity_ev	7.88
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	8.57657458563536
OPENEYE_Name	2-[(~{S})-(4-bromophenyl)-phenyl-methoxy]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(cc2)Br)OCC[NH+](C)C
Canonical_SMILES	C[NH+](CCO[C@H](c1ccc(cc1)Br)c1ccccc1)C
InChI	1/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/p+1/fC17H21BrNO/h19H/q+1
InChI_3D	1S/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,15,16,10,11,12,17,20,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;s15;s10s11;s13s14s15;s16s17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5079,0;.8675,4.5079,0;-.8675,5.5131,0;.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;-4,4.0104,0;-5,3.0104,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-4,3.0104,0;-1,3.0104,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,4.2573,0;1.3001,4.2573,0;-1.3012,5.7618,0;1.3012,5.7618,0;-3.5,4.0104,0;-4.5,4.0104,0;-4,4.5104,0;-5,3.5104,0;-5,2.5104,0;-5.5,3.0104,0;-3,3.5104,0;-3,2.5104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-4,2.5104,0;
Duplicates	DB01237_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01237_s0_p7.sdf