CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186452_p7 (2528305)

Formula C₁₈H₂₈BrN₂O

MW 368.34

InChIKey AJALCZAMMRJQJB-ZJIPPBCKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 3.0027

PSA 27.91

MR 103.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.70755

PM7_Total_Energy_ev -3472.74939

PM7_Electronic_Energy_ev -27441.68063

PM7_Dipole_Debye 10.21051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.76

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 367.9

PM7_COSMO_Volue_cubic_ang 420.03

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 11.76

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -7.7055

PM7_Electronigativity_ev 7.7055

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 7.322077968923418

OPENEYE_Name (1~{S},2~{S})-2-[4-[2-(4-bromophenyl)ethyl]piperazin-4-ium-1-yl]cyclohexanol

SMILES c1cc(ccc1CC[NH+]2CCN(CC2)C3CCCCC3O)Br

Canonical_SMILES O[C@H]1CCCC[C@@H]1N1CC[N@H+](CC1)CCc1ccc(cc1)Br

InChI 1/C18H27BrN2O/c19-16-7-5-15(6-8-16)9-10-20-11-13-21(14-12-20)17-3-1-2-4-18(17)22/h5-8,17-18,22H,1-4,9-14H2/p+1/fC18H28BrN2O/h20H/q+1

InChI_3D 1S/C18H27BrN2O/c19-16-7-5-15(6-8-16)9-10-20-11-13-21(14-12-20)17-3-1-2-4-18(17)22/h5-8,17-18,22H,1-4,9-14H2/p+1/t17-,18-/m0/s1

AuxInfo 1/1/N:7,8,9,10,1,2,3,4,17,18,13,14,11,12,5,6,15,16,22,20,19,21/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;;;s11;s12;s9;s10s15;s5;s17;s11s12s15;s13s14s18;s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s21;s20;/rC:-2.5326,4.2022,0;-1.2056,5.32,0;-3.1802,4.971,0;-1.8532,6.0888,0;-1.5486,4.3806,0;-2.8438,5.9182,0;.5729,-3.9576,0;-.4131,-3.7906,0;1.2149,-3.1908,0;-.7606,-2.8474,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;-.1221,-2.0711,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.6428,-1.2051,0;-3.4881,6.683,0;-2.702,3.7318,0;-.7133,5.4071,0;-3.6722,4.8818,0;-1.6818,6.5585,0;1.0066,-4.2063,0;.4042,-4.4282,0;-.4102,-4.2906,0;-.9051,-3.8799,0;1.6472,-2.9395,0;1.5371,-3.5732,0;-1.1922,-3.1,0;-1.085,-2.4669,0;-.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;1.3596,-2.1598,0;.048,-1.6009,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0743,-1.4576,0;1.1895,1.895,0;

Duplicates CHEMBL5186452_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p7.sdf

Formula	C₁₈H₂₈BrN₂O
MW	368.34
InChIKey	AJALCZAMMRJQJB-ZJIPPBCKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	3.0027
PSA	27.91
MR	103.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.70755
PM7_Total_Energy_ev	-3472.74939
PM7_Electronic_Energy_ev	-27441.68063
PM7_Dipole_Debye	10.21051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.76
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	367.9
PM7_COSMO_Volue_cubic_ang	420.03
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	11.76
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-7.7055
PM7_Electronigativity_ev	7.7055
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	7.322077968923418
OPENEYE_Name	(1~{S},2~{S})-2-[4-[2-(4-bromophenyl)ethyl]piperazin-4-ium-1-yl]cyclohexanol
SMILES	c1cc(ccc1CC[NH+]2CCN(CC2)C3CCCCC3O)Br
Canonical_SMILES	O[C@H]1CCCC[C@@H]1N1CC[N@H+](CC1)CCc1ccc(cc1)Br
InChI	1/C18H27BrN2O/c19-16-7-5-15(6-8-16)9-10-20-11-13-21(14-12-20)17-3-1-2-4-18(17)22/h5-8,17-18,22H,1-4,9-14H2/p+1/fC18H28BrN2O/h20H/q+1
InChI_3D	1S/C18H27BrN2O/c19-16-7-5-15(6-8-16)9-10-20-11-13-21(14-12-20)17-3-1-2-4-18(17)22/h5-8,17-18,22H,1-4,9-14H2/p+1/t17-,18-/m0/s1
AuxInfo	1/1/N:7,8,9,10,1,2,3,4,17,18,13,14,11,12,5,6,15,16,22,20,19,21/E:(5,6)(7,8)(11,12)(13,14)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;;;s11;s12;s9;s10s15;s5;s17;s11s12s15;s13s14s18;s16;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s18;s21;s20;/rC:-2.5326,4.2022,0;-1.2056,5.32,0;-3.1802,4.971,0;-1.8532,6.0888,0;-1.5486,4.3806,0;-2.8438,5.9182,0;.5729,-3.9576,0;-.4131,-3.7906,0;1.2149,-3.1908,0;-.7606,-2.8474,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;-.1221,-2.0711,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.6428,-1.2051,0;-3.4881,6.683,0;-2.702,3.7318,0;-.7133,5.4071,0;-3.6722,4.8818,0;-1.6818,6.5585,0;1.0066,-4.2063,0;.4042,-4.4282,0;-.4102,-4.2906,0;-.9051,-3.8799,0;1.6472,-2.9395,0;1.5371,-3.5732,0;-1.1922,-3.1,0;-1.085,-2.4669,0;-.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;1.3596,-2.1598,0;.048,-1.6009,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-2.0743,-1.4576,0;1.1895,1.895,0;
Duplicates	CHEMBL5186452_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p7.sdf