CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03771_p0 (4054)

Formula C₂₂H₂₂BrNO₂

MW 412.33

InChIKey KCNKJCHARANTIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.17

logP 5.9151

PSA 25.61

MR 111.439

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.99361

PM7_Total_Energy_ev -3995.56811

PM7_Electronic_Energy_ev -29378.20245

PM7_Dipole_Debye 3.3418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.715

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 419.5

PM7_COSMO_Volue_cubic_ang 458.97

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.715

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 2.6876022039757994

OPENEYE_Name (~{E})-~{N}-allyl-4-[3-(4-bromophenyl)benzofuran-6-yl]oxy-~{N}-methyl-but-2-en-1-amine

SMILES c1cc(cc2c1c(co2)c3ccc(cc3)Br)OCC=CCN(C)CC=C

Canonical_SMILES C=CCN(C/C=C/COc1ccc2c(c1)occ2c1ccc(cc1)Br)C

InChI 1/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3

InChI_3D 1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+

AuxInfo 1/0/N:15,19,16,17,18,2,3,5,6,4,1,20,21,22,7,8,10,14,13,9,11,12,26,23,25,24/E:(6,7)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;s2d3;d8s9s10;s7d9;s4d7;s5d6;;d15;;w17;;s16;s17;s18;s19s20s21;s8s12;s13s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/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;-6.9311,1.9853,0;-6.9282,.9853,0;-3.4641,.9956,0;-2.5966,.4981,0;-5.1902,-1.0095,0;-6.0607,.4879,0;-4.3286,.493,0;-1.732,1.0007,0;-5.1932,-.0095,0;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;-7.3649,2.2341,0;-6.4989,2.2366,0;-7.3604,.7341,0;-3.4656,1.4956,0;-2.5951,-.0019,0;-4.6902,-1.0081,0;-5.6902,-1.011,0;-5.1887,-1.5095,0;-5.812,.9216,0;-6.3094,.0541,0;-4.0774,.0607,0;-4.5799,.9253,0;-1.9833,1.433,0;-1.4808,.5684,0;

Duplicates DB03771_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03771_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03771_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03771_p0.sdf

Formula	C₂₂H₂₂BrNO₂
MW	412.33
InChIKey	KCNKJCHARANTIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.17
logP	5.9151
PSA	25.61
MR	111.439
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.99361
PM7_Total_Energy_ev	-3995.56811
PM7_Electronic_Energy_ev	-29378.20245
PM7_Dipole_Debye	3.3418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.715
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	419.5
PM7_COSMO_Volue_cubic_ang	458.97
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.715
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	2.6876022039757994
OPENEYE_Name	(~{E})-~{N}-allyl-4-[3-(4-bromophenyl)benzofuran-6-yl]oxy-~{N}-methyl-but-2-en-1-amine
SMILES	c1cc(cc2c1c(co2)c3ccc(cc3)Br)OCC=CCN(C)CC=C
Canonical_SMILES	C=CCN(C/C=C/COc1ccc2c(c1)occ2c1ccc(cc1)Br)C
InChI	1/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3
InChI_3D	1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+
AuxInfo	1/0/N:15,19,16,17,18,2,3,5,6,4,1,20,21,22,7,8,10,14,13,9,11,12,26,23,25,24/E:(6,7)(8,9)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;s2d3;d8s9s10;s7d9;s4d7;s5d6;;d15;;w17;;s16;s17;s18;s19s20s21;s8s12;s13s22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;/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;-6.9311,1.9853,0;-6.9282,.9853,0;-3.4641,.9956,0;-2.5966,.4981,0;-5.1902,-1.0095,0;-6.0607,.4879,0;-4.3286,.493,0;-1.732,1.0007,0;-5.1932,-.0095,0;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;-7.3649,2.2341,0;-6.4989,2.2366,0;-7.3604,.7341,0;-3.4656,1.4956,0;-2.5951,-.0019,0;-4.6902,-1.0081,0;-5.6902,-1.011,0;-5.1887,-1.5095,0;-5.812,.9216,0;-6.3094,.0541,0;-4.0774,.0607,0;-4.5799,.9253,0;-1.9833,1.433,0;-1.4808,.5684,0;
Duplicates	DB03771_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03771_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03771_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03771_p0.sdf