CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110809_p7 (11703)

Formula C₂₇H₃₆BrN₂O

MW 484.5

InChIKey INGBRKRPMVCKOQ-IJHYFDMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

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 6.34

logP 6.1053

PSA 24.75

MR 142.027

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.69974

PM7_Total_Energy_ev -4687.18949

PM7_Electronic_Energy_ev -45738.46119

PM7_Dipole_Debye 11.76763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.562

PM7_LUMO_Energy_ev -3.517

PM7_COSMO_Area_square_ang 463.33

PM7_COSMO_Volue_cubic_ang 576

PM7_Electron_Affinity_ev 3.517

PM7_Ionization_Energy_ev 11.562

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -7.5395

PM7_Electronigativity_ev 7.5395

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 7.065762616532007

OPENEYE_Name [4-[4-[(3-bromophenyl)methyl]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)Cc4cccc(c4)Br)C

Canonical_SMILES Brc1cccc(c1)C[C@@H]1CC[N@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C27H35BrN2O/c1-20-6-4-7-21(2)25(20)26(31)29-16-12-27(3,13-17-29)30-14-10-22(11-15-30)18-23-8-5-9-24(28)19-23/h4-9,19,22H,10-18H2,1-3H3/p+1/fC27H36BrN2O/h30H/q+1

InChI_3D 1S/C27H35BrN2O/c1-20-6-4-7-21(2)25(20)26(31)29-16-12-27(3,13-17-29)30-14-10-22(11-15-30)18-23-8-5-9-24(28)19-23/h4-9,19,22H,10-18H2,1-3H3/p+1

AuxInfo 1/1/N:24,25,26,1,2,3,4,5,6,14,15,16,17,18,19,20,21,27,7,10,11,22,9,12,8,13,23,31,28,29,30/E:(1,2)(6,7)(10,11)(12,13)(14,15)(16,17)(20,21)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s5d7;s3d8;d4s8;d6s7;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s10;s11;s23;s9s22;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;s29;/rC:-7.2355,1.1133,0;3.3963,-2.7009,0;-6.2494,.9464,0;-7.583,2.0565,0;2.7509,-1.9371,0;3.0529,-3.6457,0;1.4223,-3.0531,0;-5.955,2.6563,0;1.7656,-2.1083,0;-5.6074,1.7131,0;-6.9445,2.8328,0;2.0642,-3.8266,0;-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;1.1236,-1.3417,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;1.7226,-4.7664,0;-7.5548,.7285,0;3.8885,-2.6132,0;-6.0766,.4772,0;-8.076,2.1399,0;2.9217,-1.4671,0;3.3756,-4.0276,0;.9297,-3.1387,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL110809_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p7.sdf

Formula	C₂₇H₃₆BrN₂O
MW	484.5
InChIKey	INGBRKRPMVCKOQ-IJHYFDMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
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	6.34
logP	6.1053
PSA	24.75
MR	142.027
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.69974
PM7_Total_Energy_ev	-4687.18949
PM7_Electronic_Energy_ev	-45738.46119
PM7_Dipole_Debye	11.76763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.562
PM7_LUMO_Energy_ev	-3.517
PM7_COSMO_Area_square_ang	463.33
PM7_COSMO_Volue_cubic_ang	576
PM7_Electron_Affinity_ev	3.517
PM7_Ionization_Energy_ev	11.562
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-7.5395
PM7_Electronigativity_ev	7.5395
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	7.065762616532007
OPENEYE_Name	[4-[4-[(3-bromophenyl)methyl]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)Cc4cccc(c4)Br)C
Canonical_SMILES	Brc1cccc(c1)C[C@@H]1CC[N@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C27H35BrN2O/c1-20-6-4-7-21(2)25(20)26(31)29-16-12-27(3,13-17-29)30-14-10-22(11-15-30)18-23-8-5-9-24(28)19-23/h4-9,19,22H,10-18H2,1-3H3/p+1/fC27H36BrN2O/h30H/q+1
InChI_3D	1S/C27H35BrN2O/c1-20-6-4-7-21(2)25(20)26(31)29-16-12-27(3,13-17-29)30-14-10-22(11-15-30)18-23-8-5-9-24(28)19-23/h4-9,19,22H,10-18H2,1-3H3/p+1
AuxInfo	1/1/N:24,25,26,1,2,3,4,5,6,14,15,16,17,18,19,20,21,27,7,10,11,22,9,12,8,13,23,31,28,29,30/E:(1,2)(6,7)(10,11)(12,13)(14,15)(16,17)(20,21)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s5d7;s3d8;d4s8;d6s7;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s10;s11;s23;s9s22;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;s29;/rC:-7.2355,1.1133,0;3.3963,-2.7009,0;-6.2494,.9464,0;-7.583,2.0565,0;2.7509,-1.9371,0;3.0529,-3.6457,0;1.4223,-3.0531,0;-5.955,2.6563,0;1.7656,-2.1083,0;-5.6074,1.7131,0;-6.9445,2.8328,0;2.0642,-3.8266,0;-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;1.1236,-1.3417,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;1.7226,-4.7664,0;-7.5548,.7285,0;3.8885,-2.6132,0;-6.0766,.4772,0;-8.076,2.1399,0;2.9217,-1.4671,0;3.3756,-4.0276,0;.9297,-3.1387,0;-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;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL110809_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p7.sdf