CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02339_p7 (2605)

Formula C₂₄H₂₉BrNO₂

MW 443.4

InChIKey JYNZIOFUHBJABQ-KNSQEWIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.4

logP 5.5022

PSA 26.81

MR 122.785

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.06437

PM7_Total_Energy_ev -4330.4579

PM7_Electronic_Energy_ev -34094.47037

PM7_Dipole_Debye 48.2473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.009

PM7_LUMO_Energy_ev -4.139

PM7_COSMO_Area_square_ang 461.96

PM7_COSMO_Volue_cubic_ang 513.38

PM7_Electron_Affinity_ev 4.139

PM7_Ionization_Energy_ev 10.009

PM7_Energy_Gap_ev 5.87

PM7_Global_Hardness_ev 2.935

PM7_Global_Softness_ev 0.34071550255536626

PM7_Chemical_Potential_ev -7.074

PM7_Electronigativity_ev 7.074

PM7_Back_Donation_Energy_ev -0.73375

PM7_Electrophilicity_ev 8.52495332197615

OPENEYE_Name (~{R})-allyl-[6-[3-(4-bromophenyl)benzofuran-6-yl]oxyhexyl]-methyl-ammonium

SMILES c1cc(cc2c1c(co2)c3ccc(cc3)Br)OCCCCCC[NH+](C)CC=C

Canonical_SMILES C=CC[N@@H+](CCCCCCOc1ccc2c(c1)occ2c1ccc(cc1)Br)C

InChI 1/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3/p+1/fC24H29BrNO2/h26H/q+1

InChI_3D 1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3/p+1

AuxInfo 1/1/N:15,17,16,19,20,21,22,2,3,5,6,4,1,18,23,24,7,8,10,14,13,9,11,12,28,25,27,26/E:(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;s2d3;d8s9s10;s7d9;s4d7;s5d6;;d15;;s16;;s19;s19;s20;s21;s22;s17s18s23;s8s12;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:.868,-.4978,0;3.9815,-1.4687,0;2.3314,-2.0048,0;;4.2921,-2.4247,0;2.642,-2.9608,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.6239,-3.1756,0;-8.6454,-4.0198,0;-8.6484,-3.0198,0;-6.4168,-2.8792,0;-7.7839,-2.5172,0;-4.3257,-.507,0;-3.4611,-.0044,0;-5.1902,-1.0095,0;-2.5966,.4981,0;-6.0548,-1.5121,0;-1.732,1.0007,0;-6.9193,-2.0147,0;2.6938,1.3169,0;-.8675,1.5032,0;3.9329,-4.1267,0;.8677,-.9978,0;4.3156,-1.0967,0;1.8425,-1.9001,0;-.4327,-.2506,0;4.7815,-2.5273,0;2.3063,-3.3313,0;.868,2.0138,0;3.7858,.5023,0;-9.0777,-4.271,0;-8.2117,-4.2685,0;-9.0822,-2.771,0;-5.9845,-2.6279,0;-6.849,-3.1305,0;-6.1655,-3.3115,0;-7.5326,-2.9495,0;-8.0351,-2.0849,0;-4.0744,-.9393,0;-4.577,-.0747,0;-3.7124,.4278,0;-3.2099,-.4367,0;-4.9389,-1.4418,0;-5.4415,-.5773,0;-2.8479,.9304,0;-2.3453,.0659,0;-5.8035,-1.9444,0;-6.306,-1.0798,0;-1.9833,1.433,0;-1.4808,.5684,0;-7.1706,-1.5824,0;

Duplicates DB02339_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p7.sdf

Formula	C₂₄H₂₉BrNO₂
MW	443.4
InChIKey	JYNZIOFUHBJABQ-KNSQEWIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.4
logP	5.5022
PSA	26.81
MR	122.785
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.06437
PM7_Total_Energy_ev	-4330.4579
PM7_Electronic_Energy_ev	-34094.47037
PM7_Dipole_Debye	48.2473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.009
PM7_LUMO_Energy_ev	-4.139
PM7_COSMO_Area_square_ang	461.96
PM7_COSMO_Volue_cubic_ang	513.38
PM7_Electron_Affinity_ev	4.139
PM7_Ionization_Energy_ev	10.009
PM7_Energy_Gap_ev	5.87
PM7_Global_Hardness_ev	2.935
PM7_Global_Softness_ev	0.34071550255536626
PM7_Chemical_Potential_ev	-7.074
PM7_Electronigativity_ev	7.074
PM7_Back_Donation_Energy_ev	-0.73375
PM7_Electrophilicity_ev	8.52495332197615
OPENEYE_Name	(~{R})-allyl-[6-[3-(4-bromophenyl)benzofuran-6-yl]oxyhexyl]-methyl-ammonium
SMILES	c1cc(cc2c1c(co2)c3ccc(cc3)Br)OCCCCCC[NH+](C)CC=C
Canonical_SMILES	C=CC[N@@H+](CCCCCCOc1ccc2c(c1)occ2c1ccc(cc1)Br)C
InChI	1/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3/p+1/fC24H29BrNO2/h26H/q+1
InChI_3D	1S/C24H28BrNO2/c1-3-14-26(2)15-6-4-5-7-16-27-21-12-13-22-23(18-28-24(22)17-21)19-8-10-20(25)11-9-19/h3,8-13,17-18H,1,4-7,14-16H2,2H3/p+1
AuxInfo	1/1/N:15,17,16,19,20,21,22,2,3,5,6,4,1,18,23,24,7,8,10,14,13,9,11,12,28,25,27,26/E:(8,9)(10,11)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;s2d3;d8s9s10;s7d9;s4d7;s5d6;;d15;;s16;;s19;s19;s20;s21;s22;s17s18s23;s8s12;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:.868,-.4978,0;3.9815,-1.4687,0;2.3314,-2.0048,0;;4.2921,-2.4247,0;2.642,-2.9608,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;3.0028,-1.2636,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;3.6239,-3.1756,0;-8.6454,-4.0198,0;-8.6484,-3.0198,0;-6.4168,-2.8792,0;-7.7839,-2.5172,0;-4.3257,-.507,0;-3.4611,-.0044,0;-5.1902,-1.0095,0;-2.5966,.4981,0;-6.0548,-1.5121,0;-1.732,1.0007,0;-6.9193,-2.0147,0;2.6938,1.3169,0;-.8675,1.5032,0;3.9329,-4.1267,0;.8677,-.9978,0;4.3156,-1.0967,0;1.8425,-1.9001,0;-.4327,-.2506,0;4.7815,-2.5273,0;2.3063,-3.3313,0;.868,2.0138,0;3.7858,.5023,0;-9.0777,-4.271,0;-8.2117,-4.2685,0;-9.0822,-2.771,0;-5.9845,-2.6279,0;-6.849,-3.1305,0;-6.1655,-3.3115,0;-7.5326,-2.9495,0;-8.0351,-2.0849,0;-4.0744,-.9393,0;-4.577,-.0747,0;-3.7124,.4278,0;-3.2099,-.4367,0;-4.9389,-1.4418,0;-5.4415,-.5773,0;-2.8479,.9304,0;-2.3453,.0659,0;-5.8035,-1.9444,0;-6.306,-1.0798,0;-1.9833,1.433,0;-1.4808,.5684,0;-7.1706,-1.5824,0;
Duplicates	DB02339_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p7.sdf