CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107154_p7 (7611)

Formula C₂₈H₃₆BrN₂O

MW 496.51

InChIKey ZPSNELIJNCRWKW-IVHRGDOHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

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 6.66

logP 6.576

PSA 24.75

MR 147.152

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.80637

PM7_Total_Energy_ev -4809.34597

PM7_Electronic_Energy_ev -48577.11657

PM7_Dipole_Debye 16.44625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.546

PM7_LUMO_Energy_ev -3.514

PM7_COSMO_Area_square_ang 468.53

PM7_COSMO_Volue_cubic_ang 592.7

PM7_Electron_Affinity_ev 3.514

PM7_Ionization_Energy_ev 11.546

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -7.53

PM7_Electronigativity_ev 7.53

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 7.059375

OPENEYE_Name [4-[4-[1-(4-bromophenyl)vinyl]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(=C)c4ccc(cc4)Br)C

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

InChI 1/C28H35BrN2O/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/h5-11,24H,3,12-19H2,1-2,4H3/p+1/fC28H36BrN2O/h31H/q+1

InChI_3D 1S/C28H35BrN2O/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/h5-11,24H,3,12-19H2,1-2,4H3/p+1

AuxInfo 1/1/N:26,27,13,28,1,4,5,2,3,6,7,16,17,18,19,20,21,22,23,10,11,14,8,24,12,9,15,25,32,29,30,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;;s8d13;s9;;;;;s16;s17;s18;s19;s14s16s17;s18s19;s10;s11;s25;s15s22s23;s20s21s25;d15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;/rC:-7.2355,1.1133,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-6.2494,.9464,0;-7.583,2.0565,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;.0912,-4.1695,0;2.1086,-1.169,0;1.1236,-1.3417,0;-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;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;-.2517,-5.1089,0;-7.5548,.7285,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-6.0766,.4772,0;-8.076,2.1399,0;1.4024,-4.3725,0;-1.0423,-3.48,0;2.28,-.6993,0;2.4296,-1.5523,0;-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;.3221,2.3928,0;

Duplicates CHEMBL107154_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p7.sdf

Formula	C₂₈H₃₆BrN₂O
MW	496.51
InChIKey	ZPSNELIJNCRWKW-IVHRGDOHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
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	6.66
logP	6.576
PSA	24.75
MR	147.152
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.80637
PM7_Total_Energy_ev	-4809.34597
PM7_Electronic_Energy_ev	-48577.11657
PM7_Dipole_Debye	16.44625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.546
PM7_LUMO_Energy_ev	-3.514
PM7_COSMO_Area_square_ang	468.53
PM7_COSMO_Volue_cubic_ang	592.7
PM7_Electron_Affinity_ev	3.514
PM7_Ionization_Energy_ev	11.546
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-7.53
PM7_Electronigativity_ev	7.53
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	7.059375
OPENEYE_Name	[4-[4-[1-(4-bromophenyl)vinyl]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(=C)c4ccc(cc4)Br)C
Canonical_SMILES	Brc1ccc(cc1)C(=C)[C@@H]1CC[N@H+](CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C28H35BrN2O/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/h5-11,24H,3,12-19H2,1-2,4H3/p+1/fC28H36BrN2O/h31H/q+1
InChI_3D	1S/C28H35BrN2O/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/h5-11,24H,3,12-19H2,1-2,4H3/p+1
AuxInfo	1/1/N:26,27,13,28,1,4,5,2,3,6,7,16,17,18,19,20,21,22,23,10,11,14,8,24,12,9,15,25,32,29,30,31/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;;s8d13;s9;;;;;s16;s17;s18;s19;s14s16s17;s18s19;s10;s11;s25;s15s22s23;s20s21s25;d15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s30;/rC:-7.2355,1.1133,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-6.2494,.9464,0;-7.583,2.0565,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;.0912,-4.1695,0;2.1086,-1.169,0;1.1236,-1.3417,0;-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;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;-.2517,-5.1089,0;-7.5548,.7285,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-6.0766,.4772,0;-8.076,2.1399,0;1.4024,-4.3725,0;-1.0423,-3.48,0;2.28,-.6993,0;2.4296,-1.5523,0;-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;.3221,2.3928,0;
Duplicates	CHEMBL107154_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p7.sdf