CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110809_p0 (11702)

Formula C₂₇H₃₅BrN₂O

MW 483.49

InChIKey INGBRKRPMVCKOQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 69

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 6.34

logP 5.8911

PSA 23.55

MR 141.065

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.12221

PM7_Total_Energy_ev -4679.73767

PM7_Electronic_Energy_ev -45093.88811

PM7_Dipole_Debye 5.18339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 462.44

PM7_COSMO_Volue_cubic_ang 573.07

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.392

PM7_Global_Hardness_ev 4.196

PM7_Global_Softness_ev 0.23832221163012393

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -1.049

PM7_Electrophilicity_ev 2.3427497616777884

OPENEYE_Name [4-[4-[(3-bromophenyl)methyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Cc4cccc(c4)Br)C

Canonical_SMILES Brc1cccc(c1)C[C@@H]1CCN(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

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

AuxInfo 1/0/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)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;3.3963,-2.7009,0;2.119,9.9954,0;.4874,9.4051,0;2.7509,-1.9371,0;3.0529,-3.6457,0;1.4223,-3.0531,0;1.8142,8.2873,0;1.7656,-2.1083,0;2.4619,9.056,0;.8237,8.4579,0;2.0642,-3.8266,0;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;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;1.7226,-4.7664,0;.9656,10.6443,0;3.8885,-2.6132,0;2.4411,10.3778,0;-.0046,9.4944,0;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;.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;.7402,-1.6627,0;1.5069,-1.0206,0;

Duplicates CHEMBL110809_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p0.sdf

Formula	C₂₇H₃₅BrN₂O
MW	483.49
InChIKey	INGBRKRPMVCKOQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	69
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	6.34
logP	5.8911
PSA	23.55
MR	141.065
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.12221
PM7_Total_Energy_ev	-4679.73767
PM7_Electronic_Energy_ev	-45093.88811
PM7_Dipole_Debye	5.18339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	462.44
PM7_COSMO_Volue_cubic_ang	573.07
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.392
PM7_Global_Hardness_ev	4.196
PM7_Global_Softness_ev	0.23832221163012393
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-1.049
PM7_Electrophilicity_ev	2.3427497616777884
OPENEYE_Name	[4-[4-[(3-bromophenyl)methyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)Cc4cccc(c4)Br)C
Canonical_SMILES	Brc1cccc(c1)C[C@@H]1CCN(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
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
AuxInfo	1/0/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)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.135,10.1739,0;3.3963,-2.7009,0;2.119,9.9954,0;.4874,9.4051,0;2.7509,-1.9371,0;3.0529,-3.6457,0;1.4223,-3.0531,0;1.8142,8.2873,0;1.7656,-2.1083,0;2.4619,9.056,0;.8237,8.4579,0;2.0642,-3.8266,0;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;1.1236,-1.3417,0;1.2908,5.3017,0;0,2.0104,0;3.3993,6.4707,0;1.7226,-4.7664,0;.9656,10.6443,0;3.8885,-2.6132,0;2.4411,10.3778,0;-.0046,9.4944,0;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;.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;.7402,-1.6627,0;1.5069,-1.0206,0;
Duplicates	CHEMBL110809_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110809_p0.sdf