CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08458_p7 (8064)

Formula C₂₁H₂₃BrNO₂

MW 401.32

InChIKey JAZMZJDLZUDIDG-VKTNHRPNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 3.2922

PSA 30.74

MR 105.723

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.27563

PM7_Total_Energy_ev -3880.12109

PM7_Electronic_Energy_ev -28402.71052

PM7_Dipole_Debye 39.93443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.967

PM7_LUMO_Energy_ev -4.191

PM7_COSMO_Area_square_ang 411.41

PM7_COSMO_Volue_cubic_ang 452.02

PM7_Electron_Affinity_ev 4.191

PM7_Ionization_Energy_ev 10.967

PM7_Energy_Gap_ev 6.776

PM7_Global_Hardness_ev 3.388

PM7_Global_Softness_ev 0.29515938606847697

PM7_Chemical_Potential_ev -7.579

PM7_Electronigativity_ev 7.579

PM7_Back_Donation_Energy_ev -0.847

PM7_Electrophilicity_ev 8.477160714285715

OPENEYE_Name (~{S})-[(~{E})-4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-cyclopropyl-methyl-ammonium

SMILES c1cc(ccc1C(=O)c2ccc(cc2)Br)OCC=CC[NH+](C3CC3)C

Canonical_SMILES O=C(c1ccc(cc1)Br)c1ccc(cc1)OC/C=C/C[N@@H+](C1CC1)C

InChI 1/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/p+1/fC21H23BrNO2/h23H/q+1

InChI_3D 1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/p+1/b3-2+

AuxInfo 1/1/N:19,13,14,3,4,1,2,7,8,16,17,5,6,20,21,10,9,12,18,11,15,25,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;w13;s9s10;;s16;s16s17;;s13;s14;s18s19s20;d15;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;1.7321,5.0104,0;1.7321,4.0104,0;0,-1.75,0;4.6377,7.8271,0;5.6225,7.6538,0;4.9796,6.8854,0;3.9641,5.1444,0;2.5981,5.5104,0;.866,3.5104,0;3.4641,6.0104,0;-.866,-2.25,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;1.299,5.2604,0;2.1651,3.7604,0;4.6377,8.3271,0;4.1452,7.7405,0;6.0558,7.4043,0;5.7932,8.1238,0;5.3013,6.5026,0;4.3971,5.3944,0;3.5311,4.8944,0;4.2141,4.7114,0;2.3481,5.9434,0;2.8481,5.0774,0;.616,3.9434,0;1.116,3.0774,0;3.2141,6.4434,0;

Duplicates DB08458_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p7.sdf

Formula	C₂₁H₂₃BrNO₂
MW	401.32
InChIKey	JAZMZJDLZUDIDG-VKTNHRPNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	3.2922
PSA	30.74
MR	105.723
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.27563
PM7_Total_Energy_ev	-3880.12109
PM7_Electronic_Energy_ev	-28402.71052
PM7_Dipole_Debye	39.93443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.967
PM7_LUMO_Energy_ev	-4.191
PM7_COSMO_Area_square_ang	411.41
PM7_COSMO_Volue_cubic_ang	452.02
PM7_Electron_Affinity_ev	4.191
PM7_Ionization_Energy_ev	10.967
PM7_Energy_Gap_ev	6.776
PM7_Global_Hardness_ev	3.388
PM7_Global_Softness_ev	0.29515938606847697
PM7_Chemical_Potential_ev	-7.579
PM7_Electronigativity_ev	7.579
PM7_Back_Donation_Energy_ev	-0.847
PM7_Electrophilicity_ev	8.477160714285715
OPENEYE_Name	(~{S})-[(~{E})-4-[4-(4-bromobenzoyl)phenoxy]but-2-enyl]-cyclopropyl-methyl-ammonium
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)Br)OCC=CC[NH+](C3CC3)C
Canonical_SMILES	O=C(c1ccc(cc1)Br)c1ccc(cc1)OC/C=C/C[N@@H+](C1CC1)C
InChI	1/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/p+1/fC21H23BrNO2/h23H/q+1
InChI_3D	1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/p+1/b3-2+
AuxInfo	1/1/N:19,13,14,3,4,1,2,7,8,16,17,5,6,20,21,10,9,12,18,11,15,25,22,23,24/E:(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCCCCCN+OOBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;w13;s9s10;;s16;s16s17;;s13;s14;s18s19s20;d15;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;1.7306,-1.7475,0;.8631,-3.25,0;-.8675,1.5027,0;.8675,1.5027,0;2.6012,-2.2501,0;1.7337,-3.7526,0;;.866,-2.25,0;0,2.0104,0;2.6071,-3.2552,0;1.7321,5.0104,0;1.7321,4.0104,0;0,-1.75,0;4.6377,7.8271,0;5.6225,7.6538,0;4.9796,6.8854,0;3.9641,5.1444,0;2.5981,5.5104,0;.866,3.5104,0;3.4641,6.0104,0;-.866,-2.25,0;0,3.0104,0;3.4731,-3.7552,0;-1.3001,.2469,0;1.3001,.2469,0;1.7299,-1.2475,0;.4297,-3.4994,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0334,-1.9988,0;1.7322,-4.2526,0;1.299,5.2604,0;2.1651,3.7604,0;4.6377,8.3271,0;4.1452,7.7405,0;6.0558,7.4043,0;5.7932,8.1238,0;5.3013,6.5026,0;4.3971,5.3944,0;3.5311,4.8944,0;4.2141,4.7114,0;2.3481,5.9434,0;2.8481,5.0774,0;.616,3.9434,0;1.116,3.0774,0;3.2141,6.4434,0;
Duplicates	DB08458_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p7.sdf