CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188726_p7 (2530725)

Formula C₂₀H₂₆BrN₂O

MW 390.34

InChIKey OIUZJPQISPNITN-XGRAHQLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.8512

PSA 29.46

MR 107.117

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.20897

PM7_Total_Energy_ev -3691.15957

PM7_Electronic_Energy_ev -32081.21659

PM7_Dipole_Debye 13.36226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.697

PM7_LUMO_Energy_ev -3.231

PM7_COSMO_Area_square_ang 348.69

PM7_COSMO_Volue_cubic_ang 415.82

PM7_Electron_Affinity_ev 3.231

PM7_Ionization_Energy_ev 10.697

PM7_Energy_Gap_ev 7.466

PM7_Global_Hardness_ev 3.733

PM7_Global_Softness_ev 0.2678810608090008

PM7_Chemical_Potential_ev -6.964

PM7_Electronigativity_ev 6.964

PM7_Back_Donation_Energy_ev -0.93325

PM7_Electrophilicity_ev 6.495753549424056

OPENEYE_Name (1~{R},13~{S},15~{R},17~{S},18~{S})-8-bromo-17-ethyl-7-methoxy-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene

SMILES c1cc(c(c2c1[nH]c3c2CC[NH+]4CC5CC3C4C(C5)CC)Br)OC

Canonical_SMILES CC[C@H]1C[C@H]2C[N@H+]3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)c(Br)c(cc2)OC

InChI 1/C20H25BrN2O/c1-3-12-8-11-9-14-19-13(6-7-23(10-11)20(12)14)17-15(22-19)4-5-16(24-2)18(17)21/h4-5,11-12,14,20,22H,3,6-10H2,1-2H3/p+1/fC20H26BrN2O/h23H/q+1

InChI_3D 1S/C20H25BrN2O/c1-3-12-8-11-9-14-19-13(6-7-23(10-11)20(12)14)17-15(22-19)4-5-16(24-2)18(17)21/h4-5,11-12,14,20,22H,3,6-10H2,1-2H3/p+1/t11-,12+,14+,20+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,9,12,11,10,13,15,16,4,14,5,6,3,7,8,17,24,21,22,23/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2;s3d6;d4;s4;;;s9;;s8s10;s10s11s13;s11;s14s16;;;s16s18;s5s8;s12s13s17;s6s19;s7;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;/rC:;-.5,-.866,0;1.5,-.866,0;2.4781,-.6581,0;1,0,0;0,-1.7321,0;1,-1.7321,0;2.5827,.3364,0;3.1905,-1.3599,0;3.2321,1.8559,0;4.9315,2.1906,0;4.1834,-1.2405,0;4.0625,-1.1527,0;3.4254,.8748,0;3.9852,2.5138,0;5.1248,1.2095,0;4.3717,.5515,0;7.6897,2.2014,0;-1.5,-2.5981,0;6.757,1.8407,0;1.6691,.7431,0;4.7091,-.3898,0;-.5,-2.5981,0;1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;3.3592,-1.8306,0;2.7692,-1.6291,0;2.7658,1.6756,0;2.9736,2.2838,0;5.0085,2.6847,0;5.4314,2.2006,0;4.6565,-1.4021,0;4.1311,-1.7378,0;4.4942,-1.4048,0;3.8891,-1.6217,0;3.4851,.3783,0;4.3617,2.8428,0;5.3834,.7815,0;4.2751,1.0421,0;7.5093,2.6677,0;7.87,1.7351,0;8.156,2.3817,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;6.5766,2.307,0;6.9373,1.3744,0;1.5652,1.2322,0;5.2063,-.4421,0;

Duplicates CHEMBL5188726_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188726_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188726_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188726_p7.sdf

Formula	C₂₀H₂₆BrN₂O
MW	390.34
InChIKey	OIUZJPQISPNITN-XGRAHQLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.8512
PSA	29.46
MR	107.117
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.20897
PM7_Total_Energy_ev	-3691.15957
PM7_Electronic_Energy_ev	-32081.21659
PM7_Dipole_Debye	13.36226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.697
PM7_LUMO_Energy_ev	-3.231
PM7_COSMO_Area_square_ang	348.69
PM7_COSMO_Volue_cubic_ang	415.82
PM7_Electron_Affinity_ev	3.231
PM7_Ionization_Energy_ev	10.697
PM7_Energy_Gap_ev	7.466
PM7_Global_Hardness_ev	3.733
PM7_Global_Softness_ev	0.2678810608090008
PM7_Chemical_Potential_ev	-6.964
PM7_Electronigativity_ev	6.964
PM7_Back_Donation_Energy_ev	-0.93325
PM7_Electrophilicity_ev	6.495753549424056
OPENEYE_Name	(1~{R},13~{S},15~{R},17~{S},18~{S})-8-bromo-17-ethyl-7-methoxy-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4(9),5,7-tetraene
SMILES	c1cc(c(c2c1[nH]c3c2CC[NH+]4CC5CC3C4C(C5)CC)Br)OC
Canonical_SMILES	CC[C@H]1C[C@H]2C[N@H+]3[C@@H]1[C@@H](C2)c1[nH]c2c(c1CC3)c(Br)c(cc2)OC
InChI	1/C20H25BrN2O/c1-3-12-8-11-9-14-19-13(6-7-23(10-11)20(12)14)17-15(22-19)4-5-16(24-2)18(17)21/h4-5,11-12,14,20,22H,3,6-10H2,1-2H3/p+1/fC20H26BrN2O/h23H/q+1
InChI_3D	1S/C20H25BrN2O/c1-3-12-8-11-9-14-19-13(6-7-23(10-11)20(12)14)17-15(22-19)4-5-16(24-2)18(17)21/h4-5,11-12,14,20,22H,3,6-10H2,1-2H3/p+1/t11-,12+,14+,20+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,9,12,11,10,13,15,16,4,14,5,6,3,7,8,17,24,21,22,23/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2;s3d6;d4;s4;;;s9;;s8s10;s10s11s13;s11;s14s16;;;s16s18;s5s8;s12s13s17;s6s19;s7;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;/rC:;-.5,-.866,0;1.5,-.866,0;2.4781,-.6581,0;1,0,0;0,-1.7321,0;1,-1.7321,0;2.5827,.3364,0;3.1905,-1.3599,0;3.2321,1.8559,0;4.9315,2.1906,0;4.1834,-1.2405,0;4.0625,-1.1527,0;3.4254,.8748,0;3.9852,2.5138,0;5.1248,1.2095,0;4.3717,.5515,0;7.6897,2.2014,0;-1.5,-2.5981,0;6.757,1.8407,0;1.6691,.7431,0;4.7091,-.3898,0;-.5,-2.5981,0;1.5,-2.5981,0;-.25,.433,0;-1,-.866,0;3.3592,-1.8306,0;2.7692,-1.6291,0;2.7658,1.6756,0;2.9736,2.2838,0;5.0085,2.6847,0;5.4314,2.2006,0;4.6565,-1.4021,0;4.1311,-1.7378,0;4.4942,-1.4048,0;3.8891,-1.6217,0;3.4851,.3783,0;4.3617,2.8428,0;5.3834,.7815,0;4.2751,1.0421,0;7.5093,2.6677,0;7.87,1.7351,0;8.156,2.3817,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;6.5766,2.307,0;6.9373,1.3744,0;1.5652,1.2322,0;5.2063,-.4421,0;
Duplicates	CHEMBL5188726_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188726_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188726_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188726_p7.sdf