CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107154_p0 (7610)

Formula C₂₈H₃₅BrN₂O

MW 495.5

InChIKey ZPSNELIJNCRWKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.66

logP 6.3618

PSA 23.55

MR 146.189

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.62191

PM7_Total_Energy_ev -4801.89161

PM7_Electronic_Energy_ev -47665.16237

PM7_Dipole_Debye 6.54894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -0.265

PM7_COSMO_Area_square_ang 468.45

PM7_COSMO_Volue_cubic_ang 586.26

PM7_Electron_Affinity_ev 0.265

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.452

PM7_Electronigativity_ev 4.452

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.3668860759493673

OPENEYE_Name [4-[4-[1-(4-bromophenyl)vinyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=C)c4ccc(cc4)Br)C

Canonical_SMILES Brc1ccc(cc1)C(=C)[C@@H]1CCN(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

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

AuxInfo 1/0/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)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;1.4249,-3.0459,0;-.2049,-2.4509,0;2.119,9.9954,0;.4874,9.4051,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;1.8142,8.2873,0;2.4619,9.056,0;.8237,8.4579,0;.0912,-4.1695,0;2.1086,-1.169,0;1.1236,-1.3417,0;2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;.9845,3.5848,0;-.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;1.6299,4.3555,0;.2997,5.4694,0;;0,3.7604,0;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;-.2517,-5.1089,0;.9656,10.6443,0;1.9173,-2.9588,0;-.5253,-2.0671,0;2.4411,10.3778,0;-.0046,9.4944,0;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;.813,3.1152,0;1.4175,3.3348,0;-.6678,5.0812,0;-.778,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9509,3.9722,0;2.0636,4.6042,0;.4684,5.9401,0;-.134,5.7182,0;-.321,-.3833,0;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;

Duplicates CHEMBL107154_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p0.sdf

Formula	C₂₈H₃₅BrN₂O
MW	495.5
InChIKey	ZPSNELIJNCRWKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.66
logP	6.3618
PSA	23.55
MR	146.189
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.62191
PM7_Total_Energy_ev	-4801.89161
PM7_Electronic_Energy_ev	-47665.16237
PM7_Dipole_Debye	6.54894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-0.265
PM7_COSMO_Area_square_ang	468.45
PM7_COSMO_Volue_cubic_ang	586.26
PM7_Electron_Affinity_ev	0.265
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.452
PM7_Electronigativity_ev	4.452
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.3668860759493673
OPENEYE_Name	[4-[4-[1-(4-bromophenyl)vinyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=C)c4ccc(cc4)Br)C
Canonical_SMILES	Brc1ccc(cc1)C(=C)[C@@H]1CCN(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
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
AuxInfo	1/0/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)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;1.4249,-3.0459,0;-.2049,-2.4509,0;2.119,9.9954,0;.4874,9.4051,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;1.8142,8.2873,0;2.4619,9.056,0;.8237,8.4579,0;.0912,-4.1695,0;2.1086,-1.169,0;1.1236,-1.3417,0;2.4144,6.6434,0;-.8675,.4975,0;.8675,.4975,0;.9845,3.5848,0;-.3457,4.6988,0;-.8675,1.5027,0;.8675,1.5027,0;1.6299,4.3555,0;.2997,5.4694,0;;0,3.7604,0;3.4466,8.8818,0;.1794,7.6931,0;-1.7228,3.4532,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;-.2517,-5.1089,0;.9656,10.6443,0;1.9173,-2.9588,0;-.5253,-2.0671,0;2.4411,10.3778,0;-.0046,9.4944,0;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;.813,3.1152,0;1.4175,3.3348,0;-.6678,5.0812,0;-.778,4.4475,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9509,3.9722,0;2.0636,4.6042,0;.4684,5.9401,0;-.134,5.7182,0;-.321,-.3833,0;3.3595,8.3895,0;3.5337,9.3742,0;3.939,8.7947,0;.5618,7.371,0;-.203,8.0153,0;-.1428,7.3108,0;-1.8106,3.9454,0;-1.635,2.9609,0;-2.2151,3.3654,0;
Duplicates	CHEMBL107154_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107154_p0.sdf