CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03234_p7 (3507)

Formula C₂₄H₂₃BrNO

MW 421.36

InChIKey YATCZCSDJCQNAL-LBZNJDKSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 6.93

logP 4.5478

PSA 21.51

MR 117.326

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.92568

PM7_Total_Energy_ev -3954.30359

PM7_Electronic_Energy_ev -30932.93431

PM7_Dipole_Debye 36.22162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.053

PM7_LUMO_Energy_ev -4.15

PM7_COSMO_Area_square_ang 423.79

PM7_COSMO_Volue_cubic_ang 481.32

PM7_Electron_Affinity_ev 4.15

PM7_Ionization_Energy_ev 11.053

PM7_Energy_Gap_ev 6.903

PM7_Global_Hardness_ev 3.4515

PM7_Global_Softness_ev 0.2897291032884253

PM7_Chemical_Potential_ev -7.6015

PM7_Electronigativity_ev 7.6015

PM7_Back_Donation_Energy_ev -0.862875

PM7_Electrophilicity_ev 8.370679740692452

OPENEYE_Name (~{R})-allyl-[[4-[4-(4-bromobenzoyl)phenyl]phenyl]methyl]-methyl-ammonium

SMILES c1cc(ccc1c2ccc(cc2)C[NH+](C)CC=C)C(=O)c3ccc(cc3)Br

Canonical_SMILES C=CC[N@H+](Cc1ccc(cc1)c1ccc(cc1)C(=O)c1ccc(cc1)Br)C

InChI 1/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3/p+1/fC24H23BrNO/h26H/q+1

InChI_3D 1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3/p+1

AuxInfo 1/1/N:19,22,20,9,10,3,4,1,2,5,6,7,8,11,12,24,23,17,14,13,15,16,18,21,27,25,26/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d3;s4;d7;s8;s1d2;s3d4s13;s5d6;s7d8;s9d10;s11d12;;d19;s15s16;;s17;s20;s22s23s24;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;.8675,-2.5027,0;-.8675,-2.5027,0;-2.6012,4.2605,0;-1.7337,5.763,0;;0,-1,0;0,2.0104,0;-.866,4.2604,0;0,-3.0104,0;-2.6071,5.2656,0;.866,-7.5104,0;0,-7.0104,0;0,3.7604,0;1,-5.0104,0;0,-4.0104,0;0,-6.0104,0;0,-5.0104,0;.866,4.2604,0;-3.4731,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-3.0334,4.0092,0;-1.7322,6.263,0;.866,-8.0104,0;1.299,-7.2604,0;-.433,-7.2604,0;1,-5.5104,0;1,-4.5104,0;1.5,-5.0104,0;.5,-4.0104,0;-.5,-4.0104,0;.5,-6.0104,0;-.5,-6.0104,0;-.5,-5.0104,0;

Duplicates DB03234_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p7.sdf

Formula	C₂₄H₂₃BrNO
MW	421.36
InChIKey	YATCZCSDJCQNAL-LBZNJDKSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	6.93
logP	4.5478
PSA	21.51
MR	117.326
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.92568
PM7_Total_Energy_ev	-3954.30359
PM7_Electronic_Energy_ev	-30932.93431
PM7_Dipole_Debye	36.22162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.053
PM7_LUMO_Energy_ev	-4.15
PM7_COSMO_Area_square_ang	423.79
PM7_COSMO_Volue_cubic_ang	481.32
PM7_Electron_Affinity_ev	4.15
PM7_Ionization_Energy_ev	11.053
PM7_Energy_Gap_ev	6.903
PM7_Global_Hardness_ev	3.4515
PM7_Global_Softness_ev	0.2897291032884253
PM7_Chemical_Potential_ev	-7.6015
PM7_Electronigativity_ev	7.6015
PM7_Back_Donation_Energy_ev	-0.862875
PM7_Electrophilicity_ev	8.370679740692452
OPENEYE_Name	(~{R})-allyl-[[4-[4-(4-bromobenzoyl)phenyl]phenyl]methyl]-methyl-ammonium
SMILES	c1cc(ccc1c2ccc(cc2)C[NH+](C)CC=C)C(=O)c3ccc(cc3)Br
Canonical_SMILES	C=CC[N@H+](Cc1ccc(cc1)c1ccc(cc1)C(=O)c1ccc(cc1)Br)C
InChI	1/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3/p+1/fC24H23BrNO/h26H/q+1
InChI_3D	1S/C24H22BrNO/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22/h3-15H,1,16-17H2,2H3/p+1
AuxInfo	1/1/N:19,22,20,9,10,3,4,1,2,5,6,7,8,11,12,24,23,17,14,13,15,16,18,21,27,25,26/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;;;d3;s4;d7;s8;s1d2;s3d4s13;s5d6;s7d8;s9d10;s11d12;;d19;s15s16;;s17;s20;s22s23s24;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-.8631,5.2604,0;.8675,-2.5027,0;-.8675,-2.5027,0;-2.6012,4.2605,0;-1.7337,5.763,0;;0,-1,0;0,2.0104,0;-.866,4.2604,0;0,-3.0104,0;-2.6071,5.2656,0;.866,-7.5104,0;0,-7.0104,0;0,3.7604,0;1,-5.0104,0;0,-4.0104,0;0,-6.0104,0;0,-5.0104,0;.866,4.2604,0;-3.4731,5.7656,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-.4297,5.5098,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-3.0334,4.0092,0;-1.7322,6.263,0;.866,-8.0104,0;1.299,-7.2604,0;-.433,-7.2604,0;1,-5.5104,0;1,-4.5104,0;1.5,-5.0104,0;.5,-4.0104,0;-.5,-4.0104,0;.5,-6.0104,0;-.5,-6.0104,0;-.5,-5.0104,0;
Duplicates	DB03234_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p7.sdf