CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03234_p0 (3506)

Formula C₂₄H₂₂BrNO

MW 420.35

InChIKey YATCZCSDJCQNAL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.93

logP 5.9649

PSA 20.31

MR 116.069

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.25951

PM7_Total_Energy_ev -3947.08143

PM7_Electronic_Energy_ev -30554.24304

PM7_Dipole_Debye 4.14396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 422.65

PM7_COSMO_Volue_cubic_ang 477.04

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 3.1444557871810828

OPENEYE_Name [4-[4-[[allyl(methyl)amino]methyl]phenyl]phenyl]-(4-bromophenyl)methanone

SMILES c1cc(ccc1c2ccc(cc2)CN(C)CC=C)C(=O)c3ccc(cc3)Br

Canonical_SMILES C=CCN(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

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

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.5981,-5.5104,0;-1.732,-6.0104,0;0,3.7604,0;.866,-5.5104,0;0,-4.0104,0;-.866,-5.5104,0;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;-3.0311,-5.7604,0;-2.5981,-5.0104,0;-1.732,-6.5104,0;.616,-5.9434,0;1.116,-5.0774,0;1.299,-5.7604,0;-.5,-4.0104,0;.5,-4.0104,0;-.616,-5.9434,0;-1.116,-5.0774,0;

Duplicates DB03234_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p0.sdf

Formula	C₂₄H₂₂BrNO
MW	420.35
InChIKey	YATCZCSDJCQNAL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.93
logP	5.9649
PSA	20.31
MR	116.069
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.25951
PM7_Total_Energy_ev	-3947.08143
PM7_Electronic_Energy_ev	-30554.24304
PM7_Dipole_Debye	4.14396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	422.65
PM7_COSMO_Volue_cubic_ang	477.04
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	3.1444557871810828
OPENEYE_Name	[4-[4-[[allyl(methyl)amino]methyl]phenyl]phenyl]-(4-bromophenyl)methanone
SMILES	c1cc(ccc1c2ccc(cc2)CN(C)CC=C)C(=O)c3ccc(cc3)Br
Canonical_SMILES	C=CCN(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
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
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.5981,-5.5104,0;-1.732,-6.0104,0;0,3.7604,0;.866,-5.5104,0;0,-4.0104,0;-.866,-5.5104,0;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;-3.0311,-5.7604,0;-2.5981,-5.0104,0;-1.732,-6.5104,0;.616,-5.9434,0;1.116,-5.0774,0;1.299,-5.7604,0;-.5,-4.0104,0;.5,-4.0104,0;-.616,-5.9434,0;-1.116,-5.0774,0;
Duplicates	DB03234_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03234_p0.sdf