CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110185_p0 (10997)

Formula C₂₇H₃₅BrN₂O

MW 483.49

InChIKey DOECUUJDDMDCMT-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 -24.45104

PM7_Total_Energy_ev -4679.69011

PM7_Electronic_Energy_ev -45255.88101

PM7_Dipole_Debye 3.70956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.581

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 455.25

PM7_COSMO_Volue_cubic_ang 571

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.581

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 2.3176459205646607

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

SMILES c1ccc(c(c1)CC2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cccc4C)C)C)Br

Canonical_SMILES Brc1ccccc1C[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

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

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

AuxInfo 1/0/N:24,25,26,1,2,3,5,6,4,7,14,15,16,17,18,19,20,21,27,9,10,22,11,12,8,13,23,31,28,29,30/E:(1,2)(7,8)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d6s8;d4;d7s11;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s9;s10;s23;s11s22;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:3.3973,-2.6985,0;3.0599,-3.6399,0;1.135,10.1739,0;2.7552,-1.9318,0;2.119,9.9954,0;.4874,9.4051,0;2.0703,-3.8164,0;1.8142,8.2873,0;2.4619,9.056,0;.8237,8.4579,0;1.7656,-2.1083,0;1.4182,-3.0515,0;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;.4337,-3.2271,0;3.8895,-2.6107,0;3.3826,-4.0218,0;.9656,10.6443,0;2.926,-1.4619,0;2.4411,10.3778,0;-.0046,9.4944,0;1.9016,-4.2871,0;-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 CHEMBL110185_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110185_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110185_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110185_p0.sdf

Formula	C₂₇H₃₅BrN₂O
MW	483.49
InChIKey	DOECUUJDDMDCMT-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	-24.45104
PM7_Total_Energy_ev	-4679.69011
PM7_Electronic_Energy_ev	-45255.88101
PM7_Dipole_Debye	3.70956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.581
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	455.25
PM7_COSMO_Volue_cubic_ang	571
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.581
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	2.3176459205646607
OPENEYE_Name	[4-[4-[(2-bromophenyl)methyl]-1-piperidyl]-4-methyl-1-piperidyl]-(2,6-dimethylphenyl)methanone
SMILES	c1ccc(c(c1)CC2CCN(CC2)C3(CCN(CC3)C(=O)c4c(cccc4C)C)C)Br
Canonical_SMILES	Brc1ccccc1C[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C27H35BrN2O/c1-20-7-6-8-21(2)25(20)26(31)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)19-23-9-4-5-10-24(23)28/h4-10,22H,11-19H2,1-3H3
InChI_3D	1S/C27H35BrN2O/c1-20-7-6-8-21(2)25(20)26(31)29-17-13-27(3,14-18-29)30-15-11-22(12-16-30)19-23-9-4-5-10-24(23)28/h4-10,22H,11-19H2,1-3H3
AuxInfo	1/0/N:24,25,26,1,2,3,5,6,4,7,14,15,16,17,18,19,20,21,27,9,10,22,11,12,8,13,23,31,28,29,30/E:(1,2)(7,8)(11,12)(13,14)(15,16)(17,18)(20,21)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;s5d8;d6s8;d4;d7s11;s8;;;;;s14;s15;s16;s17;s14s15;s16s17;s9;s10;s23;s11s22;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:3.3973,-2.6985,0;3.0599,-3.6399,0;1.135,10.1739,0;2.7552,-1.9318,0;2.119,9.9954,0;.4874,9.4051,0;2.0703,-3.8164,0;1.8142,8.2873,0;2.4619,9.056,0;.8237,8.4579,0;1.7656,-2.1083,0;1.4182,-3.0515,0;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;.4337,-3.2271,0;3.8895,-2.6107,0;3.3826,-4.0218,0;.9656,10.6443,0;2.926,-1.4619,0;2.4411,10.3778,0;-.0046,9.4944,0;1.9016,-4.2871,0;-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	CHEMBL110185_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110185_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110185_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110185_p0.sdf