CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186452_p0 (2528304)

Formula C₁₈H₂₇BrN₂O

MW 367.33

InChIKey AJALCZAMMRJQJB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 2.7885

PSA 26.71

MR 102.541

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.78885

PM7_Total_Energy_ev -3465.35085

PM7_Electronic_Energy_ev -27014.88708

PM7_Dipole_Debye 3.98615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.425

PM7_LUMO_Energy_ev -0.175

PM7_COSMO_Area_square_ang 365.65

PM7_COSMO_Volue_cubic_ang 414.95

PM7_Electron_Affinity_ev 0.175

PM7_Ionization_Energy_ev 8.425

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 2.241212121212121

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

SMILES c1cc(ccc1CCN2CCN(CC2)C3CCCCC3O)Br

Canonical_SMILES O[C@H]1CCCC[C@@H]1N1CCN(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

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/t17-,18-/m0/s1

AuxInfo 1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.0001,5.0101,0;1.7349,5.0101,0;-.0001,6.0153,0;1.7349,6.0153,0;.8674,4.5126,0;.8674,6.523,0;.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;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-1.6428,-1.2051,0;.8674,7.523,0;-.4327,4.7595,0;2.1676,4.7595,0;-.4338,6.264,0;2.1686,6.264,0;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;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-2.0743,-1.4576,0;

Duplicates CHEMBL5186452_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p0.sdf

Formula	C₁₈H₂₇BrN₂O
MW	367.33
InChIKey	AJALCZAMMRJQJB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	2.7885
PSA	26.71
MR	102.541
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.78885
PM7_Total_Energy_ev	-3465.35085
PM7_Electronic_Energy_ev	-27014.88708
PM7_Dipole_Debye	3.98615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.425
PM7_LUMO_Energy_ev	-0.175
PM7_COSMO_Area_square_ang	365.65
PM7_COSMO_Volue_cubic_ang	414.95
PM7_Electron_Affinity_ev	0.175
PM7_Ionization_Energy_ev	8.425
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	2.241212121212121
OPENEYE_Name	(1~{S},2~{S})-2-[4-[2-(4-bromophenyl)ethyl]piperazin-1-yl]cyclohexanol
SMILES	c1cc(ccc1CCN2CCN(CC2)C3CCCCC3O)Br
Canonical_SMILES	O[C@H]1CCCC[C@@H]1N1CCN(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
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/t17-,18-/m0/s1
AuxInfo	1/0/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)/rA:49cCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.0001,5.0101,0;1.7349,5.0101,0;-.0001,6.0153,0;1.7349,6.0153,0;.8674,4.5126,0;.8674,6.523,0;.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;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-1.6428,-1.2051,0;.8674,7.523,0;-.4327,4.7595,0;2.1676,4.7595,0;-.4338,6.264,0;2.1686,6.264,0;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;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-2.0743,-1.4576,0;
Duplicates	CHEMBL5186452_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186452_p0.sdf