CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196435_p7 (2539227)

Formula C₁₇H₂₆BrN₂O

MW 354.31

InChIKey PRWKIEGJVVWLOP-YGJRXSRONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 49

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 2.63

logP 2.6126

PSA 27.91

MR 98.6965

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.23791

PM7_Total_Energy_ev -3322.7875

PM7_Electronic_Energy_ev -25458.26325

PM7_Dipole_Debye 10.00998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.864

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 352.5

PM7_COSMO_Volue_cubic_ang 398.44

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 11.864

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -7.775

PM7_Electronigativity_ev 7.775

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 7.391859256541942

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

SMILES c1cc(cc(c1)Br)CC[NH+]2CCN(CC2)C3CCCC3O

Canonical_SMILES O[C@H]1CCC[C@@H]1N1CC[N@H+](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/p+1/fC17H26BrN2O/h19H/q+1

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/p+1/t16-,17-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.1809,4.9685,0;-2.5333,4.2065,0;-2.8403,5.9142,0;-1.208,5.3264,0;-1.5486,4.3806,0;-1.8521,6.098,0;.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;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.7903,-1.5989,0;-1.5133,7.0388,0;-3.6729,4.8793,0;-2.7028,3.7361,0;-3.1641,6.2952,0;-.7156,5.4134,0;.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;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-1.8929,-1.1095,0;1.1895,1.895,0;

Duplicates CHEMBL5196435_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p7.sdf

Formula	C₁₇H₂₆BrN₂O
MW	354.31
InChIKey	PRWKIEGJVVWLOP-YGJRXSRONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	49
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	2.63
logP	2.6126
PSA	27.91
MR	98.6965
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.23791
PM7_Total_Energy_ev	-3322.7875
PM7_Electronic_Energy_ev	-25458.26325
PM7_Dipole_Debye	10.00998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.864
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	352.5
PM7_COSMO_Volue_cubic_ang	398.44
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	11.864
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-7.775
PM7_Electronigativity_ev	7.775
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	7.391859256541942
OPENEYE_Name	(1~{S},2~{S})-2-[4-[2-(3-bromophenyl)ethyl]piperazin-4-ium-1-yl]cyclopentanol
SMILES	c1cc(cc(c1)Br)CC[NH+]2CCN(CC2)C3CCCC3O
Canonical_SMILES	O[C@H]1CCC[C@@H]1N1CC[N@H+](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/p+1/fC17H26BrN2O/h19H/q+1
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/p+1/t16-,17-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.1809,4.9685,0;-2.5333,4.2065,0;-2.8403,5.9142,0;-1.208,5.3264,0;-1.5486,4.3806,0;-1.8521,6.098,0;.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;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.7903,-1.5989,0;-1.5133,7.0388,0;-3.6729,4.8793,0;-2.7028,3.7361,0;-3.1641,6.2952,0;-.7156,5.4134,0;.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;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-1.8929,-1.1095,0;1.1895,1.895,0;
Duplicates	CHEMBL5196435_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196435_p7.sdf