CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191856_p0 (2534198)

Formula C₁₉H₂₉BrN₂O

MW 381.35

InChIKey ZZGFDLNZKJPSSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 3

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 3.62

logP 3.1786

PSA 26.71

MR 107.348

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.48899

PM7_Total_Energy_ev -3615.2407

PM7_Electronic_Energy_ev -29691.76657

PM7_Dipole_Debye 0.84679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.297

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 371.87

PM7_COSMO_Volue_cubic_ang 438.2

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.297

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 2.1481474390243904

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

SMILES c1ccc(c(c1)CCCN2CCN(CC2)C3CCCCC3O)Br

Canonical_SMILES O[C@H]1CCCC[C@@H]1N1CCN(CC1)CCCc1ccccc1Br

InChI 1/C19H29BrN2O/c20-17-8-2-1-6-16(17)7-5-11-21-12-14-22(15-13-21)18-9-3-4-10-19(18)23/h1-2,6,8,18-19,23H,3-5,7,9-15H2

InChI_3D 1S/C19H29BrN2O/c20-17-8-2-1-6-16(17)7-5-11-21-12-14-22(15-13-21)18-9-3-4-10-19(18)23/h1-2,6,8,18-19,23H,3-5,7,9-15H2/t18-,19-/m0/s1

AuxInfo 1/0/N:1,2,7,8,18,3,17,4,9,10,19,13,14,11,12,5,6,15,16,23,21,20,22/E:(12,13)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;;;s11;s12;s9;s10s15;s5;s17;s18;s11s12s15;s13s14s19;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;s19;s19;s22;/rC:-.0047,7.0127,0;.8585,7.5177,0;-.0046,6.0126,0;1.7305,7.0177,0;.8674,5.5126,0;1.7394,6.0126,0;.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;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-1.6428,-1.2051,0;2.6069,5.5152,0;-.4384,7.2614,0;.8563,8.0177,0;-.4372,5.762,0;2.162,7.2703,0;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;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-2.0743,-1.4576,0;

Duplicates CHEMBL5191856_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p0.sdf

Formula	C₁₉H₂₉BrN₂O
MW	381.35
InChIKey	ZZGFDLNZKJPSSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	3
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	3.62
logP	3.1786
PSA	26.71
MR	107.348
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.48899
PM7_Total_Energy_ev	-3615.2407
PM7_Electronic_Energy_ev	-29691.76657
PM7_Dipole_Debye	0.84679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.297
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	371.87
PM7_COSMO_Volue_cubic_ang	438.2
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.297
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	2.1481474390243904
OPENEYE_Name	(1~{S},2~{S})-2-[4-[3-(2-bromophenyl)propyl]piperazin-1-yl]cyclohexanol
SMILES	c1ccc(c(c1)CCCN2CCN(CC2)C3CCCCC3O)Br
Canonical_SMILES	O[C@H]1CCCC[C@@H]1N1CCN(CC1)CCCc1ccccc1Br
InChI	1/C19H29BrN2O/c20-17-8-2-1-6-16(17)7-5-11-21-12-14-22(15-13-21)18-9-3-4-10-19(18)23/h1-2,6,8,18-19,23H,3-5,7,9-15H2
InChI_3D	1S/C19H29BrN2O/c20-17-8-2-1-6-16(17)7-5-11-21-12-14-22(15-13-21)18-9-3-4-10-19(18)23/h1-2,6,8,18-19,23H,3-5,7,9-15H2/t18-,19-/m0/s1
AuxInfo	1/0/N:1,2,7,8,18,3,17,4,9,10,19,13,14,11,12,5,6,15,16,23,21,20,22/E:(12,13)(14,15)/rA:52cCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;;;s11;s12;s9;s10s15;s5;s17;s18;s11s12s15;s13s14s19;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;s19;s19;s22;/rC:-.0047,7.0127,0;.8585,7.5177,0;-.0046,6.0126,0;1.7305,7.0177,0;.8674,5.5126,0;1.7394,6.0126,0;.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;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-1.6428,-1.2051,0;2.6069,5.5152,0;-.4384,7.2614,0;.8563,8.0177,0;-.4372,5.762,0;2.162,7.2703,0;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;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-2.0743,-1.4576,0;
Duplicates	CHEMBL5191856_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191856_p0.sdf