CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08458_p0 (8063)

Formula C₂₁H₂₂BrNO₂

MW 400.31

InChIKey JAZMZJDLZUDIDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 4.7093

PSA 29.54

MR 104.466

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.53637

PM7_Total_Energy_ev -3873.11703

PM7_Electronic_Energy_ev -28037.40668

PM7_Dipole_Debye 4.73071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 409.88

PM7_COSMO_Volue_cubic_ang 448.14

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.986

PM7_Electronigativity_ev 4.986

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 3.04286364749082

OPENEYE_Name (4-bromophenyl)-[4-[(~{E})-4-[cyclopropyl(methyl)amino]but-2-enoxy]phenyl]methanone

SMILES c1cc(ccc1C(=O)c2ccc(cc2)Br)OCC=CCN(C3CC3)C

Canonical_SMILES CN(C1CC1)C/C=C/COc1ccc(cc1)C(=O)c1ccc(cc1)Br

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

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/b3-2+

AuxInfo 1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.6242,5.9024,0;-5.9666,4.9629,0;-4.9796,5.1354,0;-3.4641,7.0104,0;-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;-6.0572,6.1524,0;-5.3029,6.2856,0;-5.9671,4.4629,0;-6.4589,5.05,0;-4.809,4.6654,0;-3.9641,7.0104,0;-2.9641,7.0104,0;-3.4641,7.5104,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates DB08458_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p0.sdf

Formula	C₂₁H₂₂BrNO₂
MW	400.31
InChIKey	JAZMZJDLZUDIDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	4.7093
PSA	29.54
MR	104.466
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.53637
PM7_Total_Energy_ev	-3873.11703
PM7_Electronic_Energy_ev	-28037.40668
PM7_Dipole_Debye	4.73071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	409.88
PM7_COSMO_Volue_cubic_ang	448.14
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.986
PM7_Electronigativity_ev	4.986
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	3.04286364749082
OPENEYE_Name	(4-bromophenyl)-[4-[(~{E})-4-[cyclopropyl(methyl)amino]but-2-enoxy]phenyl]methanone
SMILES	c1cc(ccc1C(=O)c2ccc(cc2)Br)OCC=CCN(C3CC3)C
Canonical_SMILES	CN(C1CC1)C/C=C/COc1ccc(cc1)C(=O)c1ccc(cc1)Br
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
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/b3-2+
AuxInfo	1/0/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)/rA:47cCCCCCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.6242,5.9024,0;-5.9666,4.9629,0;-4.9796,5.1354,0;-3.4641,7.0104,0;-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;-6.0572,6.1524,0;-5.3029,6.2856,0;-5.9671,4.4629,0;-6.4589,5.05,0;-4.809,4.6654,0;-3.9641,7.0104,0;-2.9641,7.0104,0;-3.4641,7.5104,0;-2.8481,5.0774,0;-2.3481,5.9434,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	DB08458_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08458_p0.sdf