CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198312_p7 (2541230)

Formula C₁₈H₂₈BrN₂O

MW 368.34

InChIKey VYPTWQVDNSGMES-ZJIPPBCKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 3

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 3.12

logP 3.0027

PSA 27.91

MR 103.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.62232

PM7_Total_Energy_ev -3472.75988

PM7_Electronic_Energy_ev -27408.63863

PM7_Dipole_Debye 13.15366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.518

PM7_LUMO_Energy_ev -3.637

PM7_COSMO_Area_square_ang 368.2

PM7_COSMO_Volue_cubic_ang 422.09

PM7_Electron_Affinity_ev 3.637

PM7_Ionization_Energy_ev 11.518

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -7.5775

PM7_Electronigativity_ev 7.5775

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 7.285687888592818

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

SMILES c1cc(ccc1CCC[NH+]2CCN(CC2)C3CCCC3O)Br

Canonical_SMILES O[C@H]1CCC[C@@H]1N1CC[N@H+](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/p+1/fC18H28BrN2O/h20H/q+1

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/p+1/t17-,18-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-3.1768,4.967,0;-1.8499,6.0848,0;-3.8244,5.7358,0;-2.4975,6.8536,0;-2.1928,5.1454,0;-3.4881,6.683,0;.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;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.7903,-1.5989,0;-4.1323,7.4478,0;-3.3463,4.4966,0;-1.3575,6.1719,0;-4.3164,5.6466,0;-2.326,7.3233,0;.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;-1.1662,4.7027,0;-1.931,4.0585,0;-.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 CHEMBL5198312_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p7.sdf

Formula	C₁₈H₂₈BrN₂O
MW	368.34
InChIKey	VYPTWQVDNSGMES-ZJIPPBCKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	3
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	3.12
logP	3.0027
PSA	27.91
MR	103.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.62232
PM7_Total_Energy_ev	-3472.75988
PM7_Electronic_Energy_ev	-27408.63863
PM7_Dipole_Debye	13.15366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.518
PM7_LUMO_Energy_ev	-3.637
PM7_COSMO_Area_square_ang	368.2
PM7_COSMO_Volue_cubic_ang	422.09
PM7_Electron_Affinity_ev	3.637
PM7_Ionization_Energy_ev	11.518
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-7.5775
PM7_Electronigativity_ev	7.5775
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	7.285687888592818
OPENEYE_Name	(1~{S},2~{S})-2-[4-[3-(4-bromophenyl)propyl]piperazin-4-ium-1-yl]cyclopentanol
SMILES	c1cc(ccc1CCC[NH+]2CCN(CC2)C3CCCC3O)Br
Canonical_SMILES	O[C@H]1CCC[C@@H]1N1CC[N@H+](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/p+1/fC18H28BrN2O/h20H/q+1
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/p+1/t17-,18-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:-3.1768,4.967,0;-1.8499,6.0848,0;-3.8244,5.7358,0;-2.4975,6.8536,0;-2.1928,5.1454,0;-3.4881,6.683,0;.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;-1.5486,4.3806,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;-1.7903,-1.5989,0;-4.1323,7.4478,0;-3.3463,4.4966,0;-1.3575,6.1719,0;-4.3164,5.6466,0;-2.326,7.3233,0;.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;-1.1662,4.7027,0;-1.931,4.0585,0;-.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	CHEMBL5198312_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198312_p7.sdf