CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13876_p7 (11681)

Formula C₁₄H₁₇BrNO₂

MW 311.2

InChIKey WZXHSWVDAYOFPE-HPXCPJEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.2139

PSA 38.98

MR 80.1654

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.94883

PM7_Total_Energy_ev -2940.71166

PM7_Electronic_Energy_ev -19930.61425

PM7_Dipole_Debye 21.97099

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.117

PM7_LUMO_Energy_ev -3.828

PM7_COSMO_Area_square_ang 292.3

PM7_COSMO_Volue_cubic_ang 318.44

PM7_Electron_Affinity_ev 3.828

PM7_Ionization_Energy_ev 11.117

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -7.4725

PM7_Electronigativity_ev 7.4725

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 7.660619598024421

OPENEYE_Name 4-(7-bromo-5-methoxy-benzofuran-2-yl)piperidin-1-ium

SMILES c1c2cc(oc2c(cc1OC)Br)C3CC[NH2+]CC3

Canonical_SMILES COc1cc2cc(oc2c(c1)Br)C1CC[NH2+]CC1

InChI 1/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3/p+1/fC14H17BrNO2/h16H/q+1

InChI_3D 1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3/p+1

AuxInfo 1/1/N:14,9,10,11,12,1,2,3,13,4,6,7,8,5,18,15,17,16/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;s1d3;s3d5;d2;;;s9;s10;s8s9s10;;s11s12;s5s8;s6s14;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;/rC:1.9093,-3.8374,0;.879,-2.3187,0;3.6194,-3.5374,0;1.7327,-2.8531,0;2.5047,-2.2065,0;2.8483,-4.1832,0;3.4515,-2.5457,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.2521,-5.8094,0;0,2.0104,0;2.1282,-1.2725,0;3.0196,-5.1684,0;4.2181,-1.9037,0;1.5262,-4.1586,0;.4153,-2.5056,0;4.0885,-3.7102,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.9316,-5.4256,0;2.5725,-6.1931,0;1.8683,-6.1299,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB13876_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13876_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13876_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13876_p7.sdf

Formula	C₁₄H₁₇BrNO₂
MW	311.2
InChIKey	WZXHSWVDAYOFPE-HPXCPJEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.2139
PSA	38.98
MR	80.1654
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.94883
PM7_Total_Energy_ev	-2940.71166
PM7_Electronic_Energy_ev	-19930.61425
PM7_Dipole_Debye	21.97099
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.117
PM7_LUMO_Energy_ev	-3.828
PM7_COSMO_Area_square_ang	292.3
PM7_COSMO_Volue_cubic_ang	318.44
PM7_Electron_Affinity_ev	3.828
PM7_Ionization_Energy_ev	11.117
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-7.4725
PM7_Electronigativity_ev	7.4725
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	7.660619598024421
OPENEYE_Name	4-(7-bromo-5-methoxy-benzofuran-2-yl)piperidin-1-ium
SMILES	c1c2cc(oc2c(cc1OC)Br)C3CC[NH2+]CC3
Canonical_SMILES	COc1cc2cc(oc2c(c1)Br)C1CC[NH2+]CC1
InChI	1/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3/p+1/fC14H17BrNO2/h16H/q+1
InChI_3D	1S/C14H16BrNO2/c1-17-11-6-10-7-13(9-2-4-16-5-3-9)18-14(10)12(15)8-11/h6-9,16H,2-5H2,1H3/p+1
AuxInfo	1/1/N:14,9,10,11,12,1,2,3,13,4,6,7,8,5,18,15,17,16/E:(2,3)(4,5)/F:m/E:m/rA:35nCCCCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHH/rB:;;d1s2;s4;s1d3;s3d5;d2;;;s9;s10;s8s9s10;;s11s12;s5s8;s6s14;s7;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;/rC:1.9093,-3.8374,0;.879,-2.3187,0;3.6194,-3.5374,0;1.7327,-2.8531,0;2.5047,-2.2065,0;2.8483,-4.1832,0;3.4515,-2.5457,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.2521,-5.8094,0;0,2.0104,0;2.1282,-1.2725,0;3.0196,-5.1684,0;4.2181,-1.9037,0;1.5262,-4.1586,0;.4153,-2.5056,0;4.0885,-3.7102,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.9316,-5.4256,0;2.5725,-6.1931,0;1.8683,-6.1299,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB13876_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13876_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13876_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13876_p7.sdf