CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04832_p7 (5168)

Formula C₁₆H₁₈BrN₂

MW 318.24

InChIKey OYPPVKRFBIWMSX-DXUHVYMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.1

logP 2.4203

PSA 17.33

MR 85.0897

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 216.41743

PM7_Total_Energy_ev -2795.39183

PM7_Electronic_Energy_ev -20135.72324

PM7_Dipole_Debye 19.8681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.787

PM7_LUMO_Energy_ev -4.173

PM7_COSMO_Area_square_ang 308.26

PM7_COSMO_Volue_cubic_ang 355.65

PM7_Electron_Affinity_ev 4.173

PM7_Ionization_Energy_ev 11.787

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -7.98

PM7_Electronigativity_ev 7.98

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 8.363593380614658

OPENEYE_Name [(~{Z})-3-(4-bromophenyl)-3-(3-pyridyl)allyl]-dimethyl-ammonium

SMILES c1cc(cnc1)C(=CC[NH+](C)C)c2ccc(cc2)Br

Canonical_SMILES C[NH+](C/C=C(c1cccnc1)/c1ccc(cc1)Br)C

InChI 1/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/p+1/fC16H18BrN2/h19H/q+1

InChI_3D 1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/p+1/b16-9-

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,12,7,16,8,9,10,11,13,19,17,18/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s9s10w12;;;s12;d7s8;s14s15s16;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:-.8675,.4975,0;;3.2471,-1.8785,0;1.5121,-1.8759,0;3.2456,-2.8837,0;1.5106,-2.8811,0;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;2.3774,-3.3901,0;3.2485,.119,0;2.3818,-.3797,0;4.2514,2.1176,0;3.2529,3.119,0;3.25,1.119,0;0,2.0104,0;3.2514,2.119,0;2.376,-4.3901,0;-1.3001,.2469,0;0,-.5,0;3.6801,-1.6285,0;1.0798,-1.6247,0;3.679,-3.133,0;1.0765,-3.1292,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;4.2521,2.6176,0;4.2507,1.6176,0;4.7514,2.1169,0;3.7529,3.1183,0;2.7529,3.1198,0;3.2536,3.619,0;3.75,1.1183,0;2.75,1.1198,0;2.7514,2.1198,0;

Duplicates DB04832_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p7.sdf

Formula	C₁₆H₁₈BrN₂
MW	318.24
InChIKey	OYPPVKRFBIWMSX-DXUHVYMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.1
logP	2.4203
PSA	17.33
MR	85.0897
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	216.41743
PM7_Total_Energy_ev	-2795.39183
PM7_Electronic_Energy_ev	-20135.72324
PM7_Dipole_Debye	19.8681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.787
PM7_LUMO_Energy_ev	-4.173
PM7_COSMO_Area_square_ang	308.26
PM7_COSMO_Volue_cubic_ang	355.65
PM7_Electron_Affinity_ev	4.173
PM7_Ionization_Energy_ev	11.787
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-7.98
PM7_Electronigativity_ev	7.98
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	8.363593380614658
OPENEYE_Name	[(~{Z})-3-(4-bromophenyl)-3-(3-pyridyl)allyl]-dimethyl-ammonium
SMILES	c1cc(cnc1)C(=CC[NH+](C)C)c2ccc(cc2)Br
Canonical_SMILES	C[NH+](C/C=C(c1cccnc1)/c1ccc(cc1)Br)C
InChI	1/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/p+1/fC16H18BrN2/h19H/q+1
InChI_3D	1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/p+1/b16-9-
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,12,7,16,8,9,10,11,13,19,17,18/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNN+BrHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8;s5d6;;s9s10w12;;;s12;d7s8;s14s15s16;s11;s1;s2;s3;s4;s5;s6;s7;s8;s12;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:-.8675,.4975,0;;3.2471,-1.8785,0;1.5121,-1.8759,0;3.2456,-2.8837,0;1.5106,-2.8811,0;-.8675,1.5027,0;.8675,1.5027,0;2.3803,-1.3797,0;.8675,.4975,0;2.3774,-3.3901,0;3.2485,.119,0;2.3818,-.3797,0;4.2514,2.1176,0;3.2529,3.119,0;3.25,1.119,0;0,2.0104,0;3.2514,2.119,0;2.376,-4.3901,0;-1.3001,.2469,0;0,-.5,0;3.6801,-1.6285,0;1.0798,-1.6247,0;3.679,-3.133,0;1.0765,-3.1292,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6812,-.1316,0;4.2521,2.6176,0;4.2507,1.6176,0;4.7514,2.1169,0;3.7529,3.1183,0;2.7529,3.1198,0;3.2536,3.619,0;3.75,1.1183,0;2.75,1.1198,0;2.7514,2.1198,0;
Duplicates	DB04832_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04832_p7.sdf