CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102887_p0 (2997)

Formula C₃₁H₃₁Br₂N₃O

MW 621.41

InChIKey MQXUGPXFUUIGLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.51

logP 7.7111

PSA 45.23

MR 162.584

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.81718

PM7_Total_Energy_ev -5524.49216

PM7_Electronic_Energy_ev -55053.25765

PM7_Dipole_Debye 3.82841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 528.22

PM7_COSMO_Volue_cubic_ang 658.13

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.029

PM7_Global_Hardness_ev 4.0145

PM7_Global_Softness_ev 0.24909702329057168

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -1.003625

PM7_Electrophilicity_ev 3.228717430564205

OPENEYE_Name [(2~{R},4~{S})-2-[(3,5-dibromophenyl)methyl]-4-(4-quinolylmethylamino)-1-piperidyl]-(3,5-dimethylphenyl)methanone

SMILES c1ccc2c(c1)c(ccn2)CNC3CCN(C(C3)Cc4cc(cc(c4)Br)Br)C(=O)c5cc(cc(c5)C)C

Canonical_SMILES Brc1cc(cc(c1)Br)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)NCc1ccnc2c1cccc2

InChI 1/C31H31Br2N3O/c1-20-11-21(2)13-24(12-20)31(37)36-10-8-27(18-28(36)16-22-14-25(32)17-26(33)15-22)35-19-23-7-9-34-30-6-4-3-5-29(23)30/h3-7,9,11-15,17,27-28,35H,8,10,16,18-19H2,1-2H3

InChI_3D 1S/C31H31Br2N3O/c1-20-11-21(2)13-24(12-20)31(37)36-10-8-27(18-28(36)16-22-14-25(32)17-26(33)15-22)35-19-23-7-9-34-30-6-4-3-5-29(23)30/h3-7,9,11-15,17,27-28,35H,8,10,16,18-19H2,1-2H3/t27-,28+/m0/s1

AuxInfo 1/0/N:28,29,1,2,3,4,5,23,12,25,8,6,7,9,10,30,11,24,31,16,17,18,15,14,20,21,26,27,13,19,22,36,37,32,34,33,35/E:(1,2)(12,13)(14,15)(20,21)(25,26)(32,33)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;;s5;d3;d6s7;d5s13;s6d8;d7s8;d9s10;d4s13;s9d11;d10s11;s14;;;s23;s23s24;s24;s16;s17;s18s27;s15;d12s19;s22s25s27;s26s31;d22;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;5.3674,-4.4389,0;5.0608,-6.1467,0;6.6931,-5.5584,0;3.4848,1.0014,0;1.7371,0,0;-.3101,-5.9897,0;2.6039,-.5053,0;-1.6448,-7.0981,0;-1.944,-5.38,0;4.72,-5.2011,0;1.7414,1.0089,0;6.3522,-4.6128,0;6.0491,-6.3302,0;.6758,-5.8225,0;.7375,-3.1648,0;2.364,-3.7688,0;.3875,-4.1071,0;1.724,-3.0004,0;2.014,-4.7111,0;-1.9903,-8.0366,0;-2.5829,-4.6107,0;3.736,-5.0229,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.024,-4.8851,0;2.5927,-2.5053,0;1.3136,-6.5927,0;6.9963,-3.8478,0;6.3882,-7.2709,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;5.1979,-3.9685,0;4.7371,-6.5278,0;7.1854,-5.6453,0;3.9191,1.2491,0;.7418,-2.6648,0;.2458,-3.0743,0;2.7956,-4.0212,0;2.6871,-3.3873,0;-.0433,-3.8534,0;.0622,-4.4867,0;1.5565,-2.5293,0;2.0127,-5.2111,0;-2.4595,-7.8639,0;-1.521,-8.2093,0;-2.163,-8.5058,0;-2.1982,-4.2913,0;-2.9675,-4.9302,0;-2.9023,-4.2261,0;3.8251,-4.5309,0;3.6469,-5.5149,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0244,-2.7577,0;

Duplicates CHEMBL102887_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p0.sdf

Formula	C₃₁H₃₁Br₂N₃O
MW	621.41
InChIKey	MQXUGPXFUUIGLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.51
logP	7.7111
PSA	45.23
MR	162.584
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.81718
PM7_Total_Energy_ev	-5524.49216
PM7_Electronic_Energy_ev	-55053.25765
PM7_Dipole_Debye	3.82841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	528.22
PM7_COSMO_Volue_cubic_ang	658.13
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.029
PM7_Global_Hardness_ev	4.0145
PM7_Global_Softness_ev	0.24909702329057168
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-1.003625
PM7_Electrophilicity_ev	3.228717430564205
OPENEYE_Name	[(2~{R},4~{S})-2-[(3,5-dibromophenyl)methyl]-4-(4-quinolylmethylamino)-1-piperidyl]-(3,5-dimethylphenyl)methanone
SMILES	c1ccc2c(c1)c(ccn2)CNC3CCN(C(C3)Cc4cc(cc(c4)Br)Br)C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Brc1cc(cc(c1)Br)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)NCc1ccnc2c1cccc2
InChI	1/C31H31Br2N3O/c1-20-11-21(2)13-24(12-20)31(37)36-10-8-27(18-28(36)16-22-14-25(32)17-26(33)15-22)35-19-23-7-9-34-30-6-4-3-5-29(23)30/h3-7,9,11-15,17,27-28,35H,8,10,16,18-19H2,1-2H3
InChI_3D	1S/C31H31Br2N3O/c1-20-11-21(2)13-24(12-20)31(37)36-10-8-27(18-28(36)16-22-14-25(32)17-26(33)15-22)35-19-23-7-9-34-30-6-4-3-5-29(23)30/h3-7,9,11-15,17,27-28,35H,8,10,16,18-19H2,1-2H3/t27-,28+/m0/s1
AuxInfo	1/0/N:28,29,1,2,3,4,5,23,12,25,8,6,7,9,10,30,11,24,31,16,17,18,15,14,20,21,26,27,13,19,22,36,37,32,34,33,35/E:(1,2)(12,13)(14,15)(20,21)(25,26)(32,33)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOBrBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;;;s5;d3;d6s7;d5s13;s6d8;d7s8;d9s10;d4s13;s9d11;d10s11;s14;;;s23;s23s24;s24;s16;s17;s18s27;s15;d12s19;s22s25s27;s26s31;d22;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s34;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;5.3674,-4.4389,0;5.0608,-6.1467,0;6.6931,-5.5584,0;3.4848,1.0014,0;1.7371,0,0;-.3101,-5.9897,0;2.6039,-.5053,0;-1.6448,-7.0981,0;-1.944,-5.38,0;4.72,-5.2011,0;1.7414,1.0089,0;6.3522,-4.6128,0;6.0491,-6.3302,0;.6758,-5.8225,0;.7375,-3.1648,0;2.364,-3.7688,0;.3875,-4.1071,0;1.724,-3.0004,0;2.014,-4.7111,0;-1.9903,-8.0366,0;-2.5829,-4.6107,0;3.736,-5.0229,0;2.5983,-1.5053,0;2.6125,1.5125,0;1.024,-4.8851,0;2.5927,-2.5053,0;1.3136,-6.5927,0;6.9963,-3.8478,0;6.3882,-7.2709,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;5.1979,-3.9685,0;4.7371,-6.5278,0;7.1854,-5.6453,0;3.9191,1.2491,0;.7418,-2.6648,0;.2458,-3.0743,0;2.7956,-4.0212,0;2.6871,-3.3873,0;-.0433,-3.8534,0;.0622,-4.4867,0;1.5565,-2.5293,0;2.0127,-5.2111,0;-2.4595,-7.8639,0;-1.521,-8.2093,0;-2.163,-8.5058,0;-2.1982,-4.2913,0;-2.9675,-4.9302,0;-2.9023,-4.2261,0;3.8251,-4.5309,0;3.6469,-5.5149,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0244,-2.7577,0;
Duplicates	CHEMBL102887_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102887_p0.sdf