CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110871_s0_p7 (11776)

Formula C₂₈H₃₈BrN₂O

MW 498.53

InChIKey UHYXGTUWXYIOFH-LCEUIGQRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.76

logP 6.6663

PSA 24.75

MR 146.834

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.22002

PM7_Total_Energy_ev -4837.09617

PM7_Electronic_Energy_ev -48360.12227

PM7_Dipole_Debye 9.96833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.428

PM7_LUMO_Energy_ev -3.484

PM7_COSMO_Area_square_ang 475.89

PM7_COSMO_Volue_cubic_ang 597.26

PM7_Electron_Affinity_ev 3.484

PM7_Ionization_Energy_ev 11.428

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -7.456

PM7_Electronigativity_ev 7.456

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 6.997977844914401

OPENEYE_Name [4-[4-[(1~{S})-1-(4-bromophenyl)ethyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(c4ccc(cc4)Br)C)C

Canonical_SMILES Brc1ccc(cc1)[C@H]([C@@H]1CC[N@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C)C

InChI 1/C28H37BrN2O/c1-20-6-5-7-21(2)26(20)27(32)30-18-14-28(4,15-19-30)31-16-12-24(13-17-31)22(3)23-8-10-25(29)11-9-23/h5-11,22,24H,12-19H2,1-4H3/p+1/fC28H38BrN2O/h31H/q+1

InChI_3D 1S/C28H37BrN2O/c1-20-6-5-7-21(2)26(20)27(32)30-18-14-28(4,15-19-30)31-16-12-24(13-17-31)22(3)23-8-10-25(29)11-9-23/h5-11,22,24H,12-19H2,1-4H3/p+1/t22-/m1/s1

AuxInfo 1/1/N:24,25,27,26,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,10,11,28,9,22,12,8,13,23,32,29,30,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s10;s11;s23;;s9s22s27;s13s20s21;s18s19s23;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s30;/rC:-7.2355,1.1133,0;-6.2494,.9464,0;-7.583,2.0565,0;3.2317,-2.5078,0;1.9015,-3.6217,0;3.877,-3.2784,0;2.5469,-4.3924,0;-5.955,2.6563,0;2.2472,-2.6833,0;-5.6074,1.7131,0;-6.9445,2.8328,0;3.5379,-4.2246,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;.3569,-1.9837,0;1.1236,-1.3417,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;4.18,-4.9913,0;-7.5548,.7285,0;-6.0766,.4772,0;-8.076,2.1399,0;3.4024,-2.0378,0;1.4089,-3.7074,0;4.3693,-3.1906,0;2.374,-4.8615,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL110871_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p7.sdf

Formula	C₂₈H₃₈BrN₂O
MW	498.53
InChIKey	UHYXGTUWXYIOFH-LCEUIGQRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.76
logP	6.6663
PSA	24.75
MR	146.834
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.22002
PM7_Total_Energy_ev	-4837.09617
PM7_Electronic_Energy_ev	-48360.12227
PM7_Dipole_Debye	9.96833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.428
PM7_LUMO_Energy_ev	-3.484
PM7_COSMO_Area_square_ang	475.89
PM7_COSMO_Volue_cubic_ang	597.26
PM7_Electron_Affinity_ev	3.484
PM7_Ionization_Energy_ev	11.428
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-7.456
PM7_Electronigativity_ev	7.456
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	6.997977844914401
OPENEYE_Name	[4-[4-[(1~{S})-1-(4-bromophenyl)ethyl]piperidin-1-ium-1-yl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(c4ccc(cc4)Br)C)C
Canonical_SMILES	Brc1ccc(cc1)[C@H]([C@@H]1CC[N@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C)C
InChI	1/C28H37BrN2O/c1-20-6-5-7-21(2)26(20)27(32)30-18-14-28(4,15-19-30)31-16-12-24(13-17-31)22(3)23-8-10-25(29)11-9-23/h5-11,22,24H,12-19H2,1-4H3/p+1/fC28H38BrN2O/h31H/q+1
InChI_3D	1S/C28H37BrN2O/c1-20-6-5-7-21(2)26(20)27(32)30-18-14-28(4,15-19-30)31-16-12-24(13-17-31)22(3)23-8-10-25(29)11-9-23/h5-11,22,24H,12-19H2,1-4H3/p+1/t22-/m1/s1
AuxInfo	1/1/N:24,25,27,26,1,2,3,4,5,6,7,14,15,16,17,18,19,20,21,10,11,28,9,22,12,8,13,23,32,29,30,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;s4d5;s2d8;d3s8;s6d7;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s10;s11;s23;;s9s22s27;s13s20s21;s18s19s23;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s30;/rC:-7.2355,1.1133,0;-6.2494,.9464,0;-7.583,2.0565,0;3.2317,-2.5078,0;1.9015,-3.6217,0;3.877,-3.2784,0;2.5469,-4.3924,0;-5.955,2.6563,0;2.2472,-2.6833,0;-5.6074,1.7131,0;-6.9445,2.8328,0;3.5379,-4.2246,0;-4.8314,3.998,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;.3569,-1.9837,0;1.1236,-1.3417,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;4.18,-4.9913,0;-7.5548,.7285,0;-6.0766,.4772,0;-8.076,2.1399,0;3.4024,-2.0378,0;1.4089,-3.7074,0;4.3693,-3.1906,0;2.374,-4.8615,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL110871_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p7.sdf