CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105779_p7 (6013)

Formula C₃₁H₄₁BrN₃O₄

MW 599.59

InChIKey LUPDFQMYNBOGLB-KMSUPPEANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 5.8466

PSA 72.64

MR 167.31

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.91639

PM7_Total_Energy_ev -6316.44062

PM7_Electronic_Energy_ev -65155.05107

PM7_Dipole_Debye 8.73196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.432

PM7_LUMO_Energy_ev -3.338

PM7_COSMO_Area_square_ang 565.86

PM7_COSMO_Volue_cubic_ang 705.87

PM7_Electron_Affinity_ev 3.338

PM7_Ionization_Energy_ev 11.432

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -7.385

PM7_Electronigativity_ev 7.385

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 6.738105386706202

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

SMILES c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NOCC(=O)OCC)c4ccc(cc4)Br)C

Canonical_SMILES CCOC(=O)CO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](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/p+1/fC31H41BrN3O4/h35H/q+1

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/p+1/b33-29+

AuxInfo 1/1/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)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-7.2355,1.1133,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-6.2494,.9464,0;-7.583,2.0565,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;.0912,-4.1695,0;1.1236,-1.3417,0;-4.8314,3.998,0;4.7206,-1.5902,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;7.3326,-2.0115,0;3.7356,-1.7629,0;6.3476,-2.1842,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;5.0635,-.6509,0;5.3626,-2.3569,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-7.5548,.7285,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-6.0766,.4772,0;-8.076,2.1399,0;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;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;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;.3221,2.3928,0;

Duplicates CHEMBL105779_p7;CHEMBL141802_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p7.sdf

Formula	C₃₁H₄₁BrN₃O₄
MW	599.59
InChIKey	LUPDFQMYNBOGLB-KMSUPPEANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	5.8466
PSA	72.64
MR	167.31
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.91639
PM7_Total_Energy_ev	-6316.44062
PM7_Electronic_Energy_ev	-65155.05107
PM7_Dipole_Debye	8.73196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.432
PM7_LUMO_Energy_ev	-3.338
PM7_COSMO_Area_square_ang	565.86
PM7_COSMO_Volue_cubic_ang	705.87
PM7_Electron_Affinity_ev	3.338
PM7_Ionization_Energy_ev	11.432
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-7.385
PM7_Electronigativity_ev	7.385
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	6.738105386706202
OPENEYE_Name	ethyl 2-[(~{Z})-[(4-bromophenyl)-[1-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]piperidin-1-ium-4-yl]methylene]amino]oxyacetate
SMILES	c1cc(c(c(c1)C)C(=O)N2CCC(CC2)(C)[NH+]3CCC(CC3)C(=NOCC(=O)OCC)c4ccc(cc4)Br)C
Canonical_SMILES	CCOC(=O)CO/N=C(c1ccc(cc1)Br)/[C@@H]1CC[N@@H+](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/p+1/fC31H41BrN3O4/h35H/q+1
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/p+1/b33-29+
AuxInfo	1/1/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)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:-7.2355,1.1133,0;1.4249,-3.0459,0;-.2049,-2.4509,0;-6.2494,.9464,0;-7.583,2.0565,0;1.0802,-3.9901,0;-.5496,-3.3951,0;.7807,-2.281,0;-5.955,2.6563,0;-5.6074,1.7131,0;-6.9445,2.8328,0;.0912,-4.1695,0;1.1236,-1.3417,0;-4.8314,3.998,0;4.7206,-1.5902,0;-.8675,.4975,0;.8675,.4975,0;-1.7673,2.5802,0;-1.4678,4.2891,0;-.8675,1.5027,0;.8675,1.5027,0;-2.7574,2.7538,0;-2.4579,4.4627,0;;-1.1275,3.3488,0;-3.8833,1.4136,0;-7.2902,3.7711,0;.388,4.2238,0;7.3326,-2.0115,0;3.7356,-1.7629,0;6.3476,-2.1842,0;2.1086,-1.169,0;-3.1077,3.6959,0;0,2.0104,0;-5.1744,4.9374,0;5.0635,-.6509,0;5.3626,-2.3569,0;2.7506,-1.9356,0;-.2517,-5.1089,0;-7.5548,.7285,0;1.9173,-2.9588,0;-.5253,-2.0671,0;-6.0766,.4772,0;-8.076,2.1399,0;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;-1.3336,2.3315,0;-1.9374,2.11,0;-1.4678,4.7891,0;-.9753,4.3755,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.7559,2.2538,0;-3.2494,2.6645,0;-2.8901,4.714,0;-2.2864,4.9324,0;-.321,-.3833,0;-3.7977,1.9062,0;-3.9689,.9209,0;-3.3907,1.328,0;-7.7594,3.5983,0;-6.8211,3.944,0;-7.4631,4.2403,0;.638,3.7908,0;.138,4.6568,0;.821,4.4738,0;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;.3221,2.3928,0;
Duplicates	CHEMBL105779_p7;CHEMBL141802_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105779_p7.sdf