CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190969_p7 (2533234)

Formula C₂₃H₃₁BrN₃O₂

MW 461.42

InChIKey ICWISHUNHXKOMC-RYYUQTNYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.8596

PSA 46.01

MR 128.981

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.21918

PM7_Total_Energy_ev -4608.49042

PM7_Electronic_Energy_ev -39427.25114

PM7_Dipole_Debye 18.92918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.121

PM7_LUMO_Energy_ev -3.56

PM7_COSMO_Area_square_ang 456.88

PM7_COSMO_Volue_cubic_ang 532.72

PM7_Electron_Affinity_ev 3.56

PM7_Ionization_Energy_ev 11.121

PM7_Energy_Gap_ev 7.561

PM7_Global_Hardness_ev 3.7805

PM7_Global_Softness_ev 0.264515275757175

PM7_Chemical_Potential_ev -7.3405

PM7_Electronigativity_ev 7.3405

PM7_Back_Donation_Energy_ev -0.945125

PM7_Electrophilicity_ev 7.126430399418067

OPENEYE_Name ~{N}-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]-2-(4-bromo-2,6-dimethyl-phenoxy)acetamide

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCNC(=O)COc3c(cc(cc3C)Br)C

Canonical_SMILES O=C(COc1c(C)cc(cc1C)Br)NCC[NH+]1CCN(CC1)Cc1ccccc1

InChI 1/C23H30BrN3O2/c1-18-14-21(24)15-19(2)23(18)29-17-22(28)25-8-9-26-10-12-27(13-11-26)16-20-6-4-3-5-7-20/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,25,28)/p+1/fC23H31BrN3O2/h25-26H/q+1

InChI_3D 1S/C23H30BrN3O2/c1-18-14-21(24)15-19(2)23(18)29-17-22(28)25-8-9-26-10-12-27(13-11-26)16-20-6-4-3-5-7-20/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,25,28)/p+1

AuxInfo 1/1/N:18,19,1,2,3,4,5,23,22,16,17,14,15,6,7,20,21,9,10,8,12,13,11,29,26,25,24,27,28/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;s14;s15;s9;s10;s8;s13;;s22;s14s15s20;s16s17s22;s13s23;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s25;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-6.8715,4.3097,0;-7.1761,6.0177,0;.8674,-2.4976,0;-5.8819,4.4861,0;-6.1865,6.1942,0;-5.5444,5.4275,0;-7.5236,5.0746,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.7525,3.1493,0;-5.8449,7.134,0;.8674,-1.4976,0;-3.1773,4.9699,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-3.8216,5.7347,0;-8.5081,4.899,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-7.0402,3.839,0;-7.4971,6.4011,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.3706,3.472,0;-5.1344,2.8267,0;-4.4298,2.7674,0;-5.375,6.9632,0;-6.3148,7.3048,0;-5.6741,7.604,0;.3674,-1.4976,0;1.3674,-1.4976,0;-3.5597,4.6477,0;-2.7949,5.292,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;

Duplicates CHEMBL5190969_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p7.sdf

Formula	C₂₃H₃₁BrN₃O₂
MW	461.42
InChIKey	ICWISHUNHXKOMC-RYYUQTNYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.8596
PSA	46.01
MR	128.981
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.21918
PM7_Total_Energy_ev	-4608.49042
PM7_Electronic_Energy_ev	-39427.25114
PM7_Dipole_Debye	18.92918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.121
PM7_LUMO_Energy_ev	-3.56
PM7_COSMO_Area_square_ang	456.88
PM7_COSMO_Volue_cubic_ang	532.72
PM7_Electron_Affinity_ev	3.56
PM7_Ionization_Energy_ev	11.121
PM7_Energy_Gap_ev	7.561
PM7_Global_Hardness_ev	3.7805
PM7_Global_Softness_ev	0.264515275757175
PM7_Chemical_Potential_ev	-7.3405
PM7_Electronigativity_ev	7.3405
PM7_Back_Donation_Energy_ev	-0.945125
PM7_Electrophilicity_ev	7.126430399418067
OPENEYE_Name	~{N}-[2-(4-benzylpiperazin-1-ium-1-yl)ethyl]-2-(4-bromo-2,6-dimethyl-phenoxy)acetamide
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCNC(=O)COc3c(cc(cc3C)Br)C
Canonical_SMILES	O=C(COc1c(C)cc(cc1C)Br)NCC[NH+]1CCN(CC1)Cc1ccccc1
InChI	1/C23H30BrN3O2/c1-18-14-21(24)15-19(2)23(18)29-17-22(28)25-8-9-26-10-12-27(13-11-26)16-20-6-4-3-5-7-20/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,25,28)/p+1/fC23H31BrN3O2/h25-26H/q+1
InChI_3D	1S/C23H30BrN3O2/c1-18-14-21(24)15-19(2)23(18)29-17-22(28)25-8-9-26-10-12-27(13-11-26)16-20-6-4-3-5-7-20/h3-7,14-15H,8-13,16-17H2,1-2H3,(H,25,28)/p+1
AuxInfo	1/1/N:18,19,1,2,3,4,5,23,22,16,17,14,15,6,7,20,21,9,10,8,12,13,11,29,26,25,24,27,28/E:(1,2)(4,5)(6,7)(10,11)(12,13)(14,15)(18,19)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;s14;s15;s9;s10;s8;s13;;s22;s14s15s20;s16s17s22;s13s23;d13;s11s21;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s25;/rC:.8674,-4.508,0;-.0001,-4.0105,0;1.7349,-4.0105,0;-.0001,-3.0053,0;1.7349,-3.0053,0;-6.8715,4.3097,0;-7.1761,6.0177,0;.8674,-2.4976,0;-5.8819,4.4861,0;-6.1865,6.1942,0;-5.5444,5.4275,0;-7.5236,5.0746,0;-2.5331,4.2051,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.7525,3.1493,0;-5.8449,7.134,0;.8674,-1.4976,0;-3.1773,4.9699,0;-.2601,2.851,0;-.9043,3.6158,0;.8674,-.4976,0;.8674,1.5126,0;-1.5486,4.3806,0;-2.8733,3.2647,0;-3.8216,5.7347,0;-8.5081,4.899,0;.8674,-5.008,0;-.4328,-4.2611,0;2.1675,-4.2611,0;-.4338,-2.7566,0;2.1686,-2.7566,0;-7.0402,3.839,0;-7.4971,6.4011,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-4.3706,3.472,0;-5.1344,2.8267,0;-4.4298,2.7674,0;-5.375,6.9632,0;-6.3148,7.3048,0;-5.6741,7.604,0;.3674,-1.4976,0;1.3674,-1.4976,0;-3.5597,4.6477,0;-2.7949,5.292,0;.1223,3.1731,0;-.6425,2.5289,0;-1.2867,3.2937,0;-.5219,3.9379,0;-1.3785,4.8508,0;1.1895,1.895,0;
Duplicates	CHEMBL5190969_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190969_p7.sdf