CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105779_p0 (6012)

Formula C₃₁H₄₀BrN₃O₄

MW 598.58

InChIKey LUPDFQMYNBOGLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 5.6324

PSA 71.44

MR 166.348

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.93077

PM7_Total_Energy_ev -6308.90932

PM7_Electronic_Energy_ev -64349.71274

PM7_Dipole_Debye 4.72886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 564.83

PM7_COSMO_Volue_cubic_ang 700.27

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 2.575477441515039

OPENEYE_Name ethyl 2-[(~{Z})-[(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-piperidyl]methylene]amino]oxyacetate

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

Canonical_SMILES CCOC(=O)CO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C

InChI 1/C31H40BrN3O4/c1-5-38-27(36)21-39-33-29(24-9-11-26(32)12-10-24)25-13-17-35(18-14-25)31(4)15-19-34(20-16-31)30(37)28-22(2)7-6-8-23(28)3/h6-12,25H,5,13-21H2,1-4H3

InChI_3D 1S/C31H40BrN3O4/c1-5-38-27(36)21-39-33-29(24-9-11-26(32)12-10-24)25-13-17-35(18-14-25)31(4)15-19-34(20-16-31)30(37)28-22(2)7-6-8-23(28)3/h6-12,25H,5,13-21H2,1-4H3/b33-29+

AuxInfo 1/0/N:29,26,27,28,31,1,4,5,2,3,6,7,16,17,18,19,20,21,22,23,30,10,11,8,24,12,15,9,13,14,25,39,32,33,34,36,35,37,38/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;;s16;s17;s18;s19;s13s16s17;s18s19;s10;s11;s25;;s15;s29;w13;s14s22s23;s20s21s25;d14;d15;s15s31;s30s32;s12;s1;s2;s3;s4;s5;s6;s7;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;s29;s29;s29;s30;s30;s31;s31;/rC:-1.1182,10.1677,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-.4806,9.3973,0;-2.1088,9.9971,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-1.8142,8.2873,0;-.8236,8.4579,0;-2.4618,9.056,0;.0912,-4.1695,0;1.1236,-1.3417,0;-2.4144,6.6434,0;4.7206,-1.5902,0;-.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;-.1827,7.6903,0;-3.4473,8.8862,0;1.7228,3.4532,0;7.3326,-2.0115,0;3.7356,-1.7629,0;6.3476,-2.1842,0;2.1086,-1.169,0;-1.2908,5.3017,0;0,2.0104,0;-3.3993,6.4707,0;5.0635,-.6509,0;5.3626,-2.3569,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-.9447,10.6367,0;1.9173,-2.9588,0;-.5253,-2.0671,0;.0121,9.4822,0;-2.4276,10.3823,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-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;.7779,4.4475,0;-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;-.5665,7.3698,0;.2011,8.0107,0;.1377,7.3065,0;-3.5322,9.3789,0;-3.3624,8.3934,0;-3.9401,8.8013,0;1.8106,3.9454,0;1.635,2.9609,0;2.2151,3.3654,0;7.4189,-2.504,0;7.2462,-1.519,0;7.825,-1.9252,0;3.6492,-1.2705,0;3.8219,-2.2554,0;6.2612,-1.6917,0;6.4339,-2.6767,0;

Duplicates CHEMBL105779_p0;CHEMBL141802_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p0.sdf

Formula	C₃₁H₄₀BrN₃O₄
MW	598.58
InChIKey	LUPDFQMYNBOGLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	5.6324
PSA	71.44
MR	166.348
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.93077
PM7_Total_Energy_ev	-6308.90932
PM7_Electronic_Energy_ev	-64349.71274
PM7_Dipole_Debye	4.72886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	564.83
PM7_COSMO_Volue_cubic_ang	700.27
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	2.575477441515039
OPENEYE_Name	ethyl 2-[(~{Z})-[(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-piperidyl]methylene]amino]oxyacetate
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)C(=NOCC(=O)OCC)c4ccc(cc4)Br)C
Canonical_SMILES	CCOC(=O)CO/N=C(c1ccc(cc1)Br)/[C@@H]1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
InChI	1/C31H40BrN3O4/c1-5-38-27(36)21-39-33-29(24-9-11-26(32)12-10-24)25-13-17-35(18-14-25)31(4)15-19-34(20-16-31)30(37)28-22(2)7-6-8-23(28)3/h6-12,25H,5,13-21H2,1-4H3
InChI_3D	1S/C31H40BrN3O4/c1-5-38-27(36)21-39-33-29(24-9-11-26(32)12-10-24)25-13-17-35(18-14-25)31(4)15-19-34(20-16-31)30(37)28-22(2)7-6-8-23(28)3/h6-12,25H,5,13-21H2,1-4H3/b33-29+
AuxInfo	1/0/N:29,26,27,28,31,1,4,5,2,3,6,7,16,17,18,19,20,21,22,23,30,10,11,8,24,12,15,9,13,14,25,39,32,33,34,36,35,37,38/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;d5s9;s6d7;s8;s9;;;;;;s16;s17;s18;s19;s13s16s17;s18s19;s10;s11;s25;;s15;s29;w13;s14s22s23;s20s21s25;d14;d15;s15s31;s30s32;s12;s1;s2;s3;s4;s5;s6;s7;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;s29;s29;s29;s30;s30;s31;s31;/rC:-1.1182,10.1677,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-.4806,9.3973,0;-2.1088,9.9971,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-1.8142,8.2873,0;-.8236,8.4579,0;-2.4618,9.056,0;.0912,-4.1695,0;1.1236,-1.3417,0;-2.4144,6.6434,0;4.7206,-1.5902,0;-.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;-.1827,7.6903,0;-3.4473,8.8862,0;1.7228,3.4532,0;7.3326,-2.0115,0;3.7356,-1.7629,0;6.3476,-2.1842,0;2.1086,-1.169,0;-1.2908,5.3017,0;0,2.0104,0;-3.3993,6.4707,0;5.0635,-.6509,0;5.3626,-2.3569,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-.9447,10.6367,0;1.9173,-2.9588,0;-.5253,-2.0671,0;.0121,9.4822,0;-2.4276,10.3823,0;1.4024,-4.3725,0;-1.0423,-3.48,0;-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;.7779,4.4475,0;-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;-.5665,7.3698,0;.2011,8.0107,0;.1377,7.3065,0;-3.5322,9.3789,0;-3.3624,8.3934,0;-3.9401,8.8013,0;1.8106,3.9454,0;1.635,2.9609,0;2.2151,3.3654,0;7.4189,-2.504,0;7.2462,-1.519,0;7.825,-1.9252,0;3.6492,-1.2705,0;3.8219,-2.2554,0;6.2612,-1.6917,0;6.4339,-2.6767,0;
Duplicates	CHEMBL105779_p0;CHEMBL141802_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p0.sdf