CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196435_p0 (2539226)

Formula C₁₇H₂₅BrN₂O

MW 353.3

InChIKey PRWKIEGJVVWLOP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

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 2.63

logP 2.3984

PSA 26.71

MR 97.7338

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.55611

PM7_Total_Energy_ev -3315.40141

PM7_Electronic_Energy_ev -25043.54871

PM7_Dipole_Debye 2.5747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 350.75

PM7_COSMO_Volue_cubic_ang 394.16

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.412

PM7_Electronigativity_ev 4.412

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 2.298741615493623

OPENEYE_Name (1~{S},2~{S})-2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]cyclopentanol

SMILES c1cc(cc(c1)Br)CCN2CCN(CC2)C3CCCC3O

Canonical_SMILES O[C@H]1CCC[C@@H]1N1CCN(CC1)CCc1cccc(c1)Br

InChI 1/C17H25BrN2O/c18-15-4-1-3-14(13-15)7-8-19-9-11-20(12-10-19)16-5-2-6-17(16)21/h1,3-4,13,16-17,21H,2,5-12H2

InChI_3D 1S/C17H25BrN2O/c18-15-4-1-3-14(13-15)7-8-19-9-11-20(12-10-19)16-5-2-6-17(16)21/h1,3-4,13,16-17,21H,2,5-12H2/t16-,17-/m0/s1

AuxInfo 1/0/N:1,7,2,3,8,9,16,17,12,13,10,11,4,5,6,14,15,21,19,18,20/E:(9,10)(11,12)/rA:46cCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;;;s10;s11;s8;s9s14;s5;s16;s10s11s14;s12s13s17;s15;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s20;/rC:-.0023,6.0139,0;.0021,5.0139,0;.8675,6.5178,0;1.7372,5.0165,0;.8674,4.5126,0;1.7417,6.0216,0;.2041,-3.7276,0;1.0738,-3.2306,0;-.5386,-3.0559,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;-.1275,-2.1443,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-1.7903,-1.5989,0;2.607,6.5229,0;-.436,6.2626,0;-.4306,4.7632,0;.8653,7.0178,0;2.1698,4.7658,0;.4965,-4.1332,0;-.1685,-4.0611,0;1.5498,-3.0776,0;1.2754,-3.6882,0;-.8338,-3.4595,0;-.9707,-2.8042,0;-.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;1.3647,-2.196,0;-.0232,-1.6553,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.8929,-1.1095,0;

Duplicates CHEMBL5196435_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p0.sdf

Formula	C₁₇H₂₅BrN₂O
MW	353.3
InChIKey	PRWKIEGJVVWLOP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
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	2.63
logP	2.3984
PSA	26.71
MR	97.7338
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.55611
PM7_Total_Energy_ev	-3315.40141
PM7_Electronic_Energy_ev	-25043.54871
PM7_Dipole_Debye	2.5747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	350.75
PM7_COSMO_Volue_cubic_ang	394.16
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.412
PM7_Electronigativity_ev	4.412
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	2.298741615493623
OPENEYE_Name	(1~{S},2~{S})-2-[4-[2-(3-bromophenyl)ethyl]piperazin-1-yl]cyclopentanol
SMILES	c1cc(cc(c1)Br)CCN2CCN(CC2)C3CCCC3O
Canonical_SMILES	O[C@H]1CCC[C@@H]1N1CCN(CC1)CCc1cccc(c1)Br
InChI	1/C17H25BrN2O/c18-15-4-1-3-14(13-15)7-8-19-9-11-20(12-10-19)16-5-2-6-17(16)21/h1,3-4,13,16-17,21H,2,5-12H2
InChI_3D	1S/C17H25BrN2O/c18-15-4-1-3-14(13-15)7-8-19-9-11-20(12-10-19)16-5-2-6-17(16)21/h1,3-4,13,16-17,21H,2,5-12H2/t16-,17-/m0/s1
AuxInfo	1/0/N:1,7,2,3,8,9,16,17,12,13,10,11,4,5,6,14,15,21,19,18,20/E:(9,10)(11,12)/rA:46cCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;;;s10;s11;s8;s9s14;s5;s16;s10s11s14;s12s13s17;s15;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s20;/rC:-.0023,6.0139,0;.0021,5.0139,0;.8675,6.5178,0;1.7372,5.0165,0;.8674,4.5126,0;1.7417,6.0216,0;.2041,-3.7276,0;1.0738,-3.2306,0;-.5386,-3.0559,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-2.2476,0;-.1275,-2.1443,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-1.7903,-1.5989,0;2.607,6.5229,0;-.436,6.2626,0;-.4306,4.7632,0;.8653,7.0178,0;2.1698,4.7658,0;.4965,-4.1332,0;-.1685,-4.0611,0;1.5498,-3.0776,0;1.2754,-3.6882,0;-.8338,-3.4595,0;-.9707,-2.8042,0;-.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;1.3647,-2.196,0;-.0232,-1.6553,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.8929,-1.1095,0;
Duplicates	CHEMBL5196435_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p0.sdf