CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110871_s0_p0 (11775)

Formula C₂₈H₃₇BrN₂O

MW 497.52

InChIKey UHYXGTUWXYIOFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 6.76

logP 6.4521

PSA 23.55

MR 145.871

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.27684

PM7_Total_Energy_ev -4829.63025

PM7_Electronic_Energy_ev -47705.42782

PM7_Dipole_Debye 3.56915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.204

PM7_COSMO_Area_square_ang 474.74

PM7_COSMO_Volue_cubic_ang 593.35

PM7_Electron_Affinity_ev 0.204

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 2.315937826293308

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

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

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

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/t22-/m1/s1

AuxInfo 1/0/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)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;2.119,9.9954,0;.4874,9.4051,0;3.2317,-2.5078,0;1.9015,-3.6217,0;3.877,-3.2784,0;2.5469,-4.3924,0;1.8142,8.2873,0;2.2472,-2.6833,0;2.4619,9.056,0;.8237,8.4579,0;3.5379,-4.2246,0;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;.3569,-1.9837,0;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;4.18,-4.9913,0;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;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;.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;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;1.5069,-1.0206,0;

Duplicates CHEMBL110871_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p0.sdf

Formula	C₂₈H₃₇BrN₂O
MW	497.52
InChIKey	UHYXGTUWXYIOFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	6.76
logP	6.4521
PSA	23.55
MR	145.871
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.27684
PM7_Total_Energy_ev	-4829.63025
PM7_Electronic_Energy_ev	-47705.42782
PM7_Dipole_Debye	3.56915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.204
PM7_COSMO_Area_square_ang	474.74
PM7_COSMO_Volue_cubic_ang	593.35
PM7_Electron_Affinity_ev	0.204
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	2.315937826293308
OPENEYE_Name	[4-[4-[(1~{S})-1-(4-bromophenyl)ethyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(c4ccc(cc4)Br)C)C
Canonical_SMILES	Brc1ccc(cc1)[C@H]([C@@H]1CCN(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
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/t22-/m1/s1
AuxInfo	1/0/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)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;2.119,9.9954,0;.4874,9.4051,0;3.2317,-2.5078,0;1.9015,-3.6217,0;3.877,-3.2784,0;2.5469,-4.3924,0;1.8142,8.2873,0;2.2472,-2.6833,0;2.4619,9.056,0;.8237,8.4579,0;3.5379,-4.2246,0;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;.3569,-1.9837,0;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;4.18,-4.9913,0;.9656,10.6443,0;2.4411,10.3778,0;-.0046,9.4944,0;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;.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;.6779,-2.367,0;.0359,-1.6004,0;-.0264,-2.3047,0;1.5069,-1.0206,0;
Duplicates	CHEMBL110871_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110871_s0_p0.sdf