CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198312_p0 (2541229)

Formula C₁₈H₂₇BrN₂O

MW 367.33

InChIKey VYPTWQVDNSGMES-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 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 3.12

logP 2.7885

PSA 26.71

MR 102.541

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.62574

PM7_Total_Energy_ev -3465.35059

PM7_Electronic_Energy_ev -26963.70477

PM7_Dipole_Debye 4.17486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.641

PM7_LUMO_Energy_ev -0.069

PM7_COSMO_Area_square_ang 367.63

PM7_COSMO_Volue_cubic_ang 418.25

PM7_Electron_Affinity_ev 0.069

PM7_Ionization_Energy_ev 8.641

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.2125554129724687

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

SMILES c1cc(ccc1CCCN2CCN(CC2)C3CCCC3O)Br

Canonical_SMILES O[C@H]1CCC[C@@H]1N1CCN(CC1)CCCc1ccc(cc1)Br

InChI 1/C18H27BrN2O/c19-16-8-6-15(7-9-16)3-2-10-20-11-13-21(14-12-20)17-4-1-5-18(17)22/h6-9,17-18,22H,1-5,10-14H2

InChI_3D 1S/C18H27BrN2O/c19-16-8-6-15(7-9-16)3-2-10-20-11-13-21(14-12-20)17-4-1-5-18(17)22/h6-9,17-18,22H,1-5,10-14H2/t17-,18-/m0/s1

AuxInfo 1/0/N:7,17,16,8,9,1,2,3,4,18,12,13,10,11,5,6,14,15,22,20,19,21/E:(6,7)(8,9)(11,12)(13,14)/rA:49cCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;s10;s11;s8;s9s14;s5;s16;s17;s10s11s14;s12s13s18;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;s18;s18;s21;/rC:-.0001,6.0101,0;1.7349,6.0101,0;-.0001,7.0153,0;1.7349,7.0153,0;.8674,5.5126,0;.8674,7.523,0;.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;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-1.7903,-1.5989,0;.8674,8.523,0;-.4327,5.7595,0;2.1676,5.7595,0;-.4338,7.264,0;2.1686,7.264,0;.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;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.8929,-1.1095,0;

Duplicates CHEMBL5198312_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p0.sdf

Formula	C₁₈H₂₇BrN₂O
MW	367.33
InChIKey	VYPTWQVDNSGMES-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	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	3.12
logP	2.7885
PSA	26.71
MR	102.541
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.62574
PM7_Total_Energy_ev	-3465.35059
PM7_Electronic_Energy_ev	-26963.70477
PM7_Dipole_Debye	4.17486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.641
PM7_LUMO_Energy_ev	-0.069
PM7_COSMO_Area_square_ang	367.63
PM7_COSMO_Volue_cubic_ang	418.25
PM7_Electron_Affinity_ev	0.069
PM7_Ionization_Energy_ev	8.641
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.2125554129724687
OPENEYE_Name	(1~{S},2~{S})-2-[4-[3-(4-bromophenyl)propyl]piperazin-1-yl]cyclopentanol
SMILES	c1cc(ccc1CCCN2CCN(CC2)C3CCCC3O)Br
Canonical_SMILES	O[C@H]1CCC[C@@H]1N1CCN(CC1)CCCc1ccc(cc1)Br
InChI	1/C18H27BrN2O/c19-16-8-6-15(7-9-16)3-2-10-20-11-13-21(14-12-20)17-4-1-5-18(17)22/h6-9,17-18,22H,1-5,10-14H2
InChI_3D	1S/C18H27BrN2O/c19-16-8-6-15(7-9-16)3-2-10-20-11-13-21(14-12-20)17-4-1-5-18(17)22/h6-9,17-18,22H,1-5,10-14H2/t17-,18-/m0/s1
AuxInfo	1/0/N:7,17,16,8,9,1,2,3,4,18,12,13,10,11,5,6,14,15,22,20,19,21/E:(6,7)(8,9)(11,12)(13,14)/rA:49cCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;s10;s11;s8;s9s14;s5;s16;s17;s10s11s14;s12s13s18;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;s18;s18;s21;/rC:-.0001,6.0101,0;1.7349,6.0101,0;-.0001,7.0153,0;1.7349,7.0153,0;.8674,5.5126,0;.8674,7.523,0;.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;.8674,4.5126,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-1.7903,-1.5989,0;.8674,8.523,0;-.4327,5.7595,0;2.1676,5.7595,0;-.4338,7.264,0;2.1686,7.264,0;.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;1.3674,4.5126,0;.3674,4.5126,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;-1.8929,-1.1095,0;
Duplicates	CHEMBL5198312_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p0.sdf