CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02339_p0 (2604)

Formula C₂₄H₂₈BrNO₂

MW 442.39

InChIKey JYNZIOFUHBJABQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 7

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 7.4

logP 6.9193

PSA 25.61

MR 121.527

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.26056

PM7_Total_Energy_ev -4323.24226

PM7_Electronic_Energy_ev -33692.58069

PM7_Dipole_Debye 5.00231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 460.98

PM7_COSMO_Volue_cubic_ang 511.34

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.636

PM7_Electronigativity_ev 4.636

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.655361502347418

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

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

Canonical_SMILES C=CCN(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

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

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-9.5189,-1.5223,0;-8.6543,-1.0198,0;-6.9164,-3.0146,0;-7.7868,-1.5172,0;-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;-9.9526,-1.2736,0;-9.5174,-2.0223,0;-8.6558,-.5198,0;-6.4164,-3.0132,0;-7.4164,-3.0161,0;-6.9149,-3.5146,0;-7.5381,-1.0835,0;-8.0355,-1.951,0;-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;

Duplicates DB02339_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p0.sdf

Formula	C₂₄H₂₈BrNO₂
MW	442.39
InChIKey	JYNZIOFUHBJABQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	7
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	7.4
logP	6.9193
PSA	25.61
MR	121.527
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.26056
PM7_Total_Energy_ev	-4323.24226
PM7_Electronic_Energy_ev	-33692.58069
PM7_Dipole_Debye	5.00231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	460.98
PM7_COSMO_Volue_cubic_ang	511.34
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.636
PM7_Electronigativity_ev	4.636
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.655361502347418
OPENEYE_Name	~{N}-allyl-6-[3-(4-bromophenyl)benzofuran-6-yl]oxy-~{N}-methyl-hexan-1-amine
SMILES	c1cc(cc2c1c(co2)c3ccc(cc3)Br)OCCCCCCN(C)CC=C
Canonical_SMILES	C=CCN(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
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
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-9.5189,-1.5223,0;-8.6543,-1.0198,0;-6.9164,-3.0146,0;-7.7868,-1.5172,0;-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;-9.9526,-1.2736,0;-9.5174,-2.0223,0;-8.6558,-.5198,0;-6.4164,-3.0132,0;-7.4164,-3.0161,0;-6.9149,-3.5146,0;-7.5381,-1.0835,0;-8.0355,-1.951,0;-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;
Duplicates	DB02339_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02339_p0.sdf