CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105201_p0 (5394)

Formula C₃₅H₃₅N₃O

MW 513.68

InChIKey LEKNVQXTSOHTEK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 79

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 6.97

logP 7.3393

PSA 45.23

MR 164.69

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.13185

PM7_Total_Energy_ev -5624.76578

PM7_Electronic_Energy_ev -58274.01941

PM7_Dipole_Debye 4.44164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 523.2

PM7_COSMO_Volue_cubic_ang 657.9

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 3.060964220123311

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

SMILES c1ccc2cc(ccc2c1)CC3CC(CCN3C(=O)c4cc(cc(c4)C)C)NCc5ccnc6c5cccc6

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc2c(c1)cccc2)NCc1ccnc2c1cccc2

InChI 1/C35H35N3O/c1-24-17-25(2)19-30(18-24)35(39)38-16-14-31(37-23-29-13-15-36-34-10-6-5-9-33(29)34)22-32(38)21-26-11-12-27-7-3-4-8-28(27)20-26/h3-13,15,17-20,31-32,37H,14,16,21-23H2,1-2H3

InChI_3D 1S/C35H35N3O/c1-24-17-25(2)19-30(18-24)35(39)38-16-14-31(37-23-29-13-15-36-34-10-6-5-9-33(29)34)22-32(38)21-26-11-12-27-7-3-4-8-28(27)20-26/h3-13,15,17-20,31-32,37H,14,16,21-23H2,1-2H3/t31-,32+/m0/s1

AuxInfo 1/0/N:32,33,1,2,3,4,5,6,7,10,9,8,11,27,16,29,15,13,14,12,34,28,35,23,24,21,17,18,22,20,30,31,19,25,26,36,38,37,39/E:(1,2)(18,19)(24,25)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;;;;s11;d5s8;d6s12s17;d7;d13s14;s9d12;d11s19;s13d15;d14s15;d10s19;s20;;;s27;s27s28;s28;s23;s24;s21s31;s22;d16s25;s26s29s31;s30s35;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s38;/rC:8.3297,-4.9757,0;7.9899,-4.0292,0;;0,1.0089,0;7.6812,-5.7375,0;7.0014,-3.8446,0;.8707,-.4993,0;6.0478,-6.3253,0;5.0587,-6.148,0;.8707,1.5185,0;3.4805,-.0073,0;5.3705,-4.4314,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;3.4848,1.0014,0;6.6949,-5.5628,0;6.3562,-4.6158,0;1.7371,0,0;-.3101,-5.9897,0;4.72,-5.2011,0;2.6039,-.5053,0;-1.6448,-7.0981,0;-1.944,-5.38,0;1.7414,1.0089,0;.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;8.8216,-5.0654,0;8.314,-3.6485,0;-.4326,-.2506,0;-.4338,1.2576,0;7.8503,-6.2081,0;6.8324,-3.374,0;.8712,-.9993,0;6.2168,-6.7958,0;4.7357,-6.5297,0;.8707,2.0185,0;3.9121,-.2597,0;5.2027,-3.9604,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;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 CHEMBL105201_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p0.sdf

Formula	C₃₅H₃₅N₃O
MW	513.68
InChIKey	LEKNVQXTSOHTEK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	79
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	6.97
logP	7.3393
PSA	45.23
MR	164.69
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.13185
PM7_Total_Energy_ev	-5624.76578
PM7_Electronic_Energy_ev	-58274.01941
PM7_Dipole_Debye	4.44164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	523.2
PM7_COSMO_Volue_cubic_ang	657.9
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	3.060964220123311
OPENEYE_Name	(3,5-dimethylphenyl)-[(2~{R},4~{S})-2-(2-naphthylmethyl)-4-(4-quinolylmethylamino)-1-piperidyl]methanone
SMILES	c1ccc2cc(ccc2c1)CC3CC(CCN3C(=O)c4cc(cc(c4)C)C)NCc5ccnc6c5cccc6
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc2c(c1)cccc2)NCc1ccnc2c1cccc2
InChI	1/C35H35N3O/c1-24-17-25(2)19-30(18-24)35(39)38-16-14-31(37-23-29-13-15-36-34-10-6-5-9-33(29)34)22-32(38)21-26-11-12-27-7-3-4-8-28(27)20-26/h3-13,15,17-20,31-32,37H,14,16,21-23H2,1-2H3
InChI_3D	1S/C35H35N3O/c1-24-17-25(2)19-30(18-24)35(39)38-16-14-31(37-23-29-13-15-36-34-10-6-5-9-33(29)34)22-32(38)21-26-11-12-27-7-3-4-8-28(27)20-26/h3-13,15,17-20,31-32,37H,14,16,21-23H2,1-2H3/t31-,32+/m0/s1
AuxInfo	1/0/N:32,33,1,2,3,4,5,6,7,10,9,8,11,27,16,29,15,13,14,12,34,28,35,23,24,21,17,18,22,20,30,31,19,25,26,36,38,37,39/E:(1,2)(18,19)(24,25)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;d8;s4;;;;;;s11;d5s8;d6s12s17;d7;d13s14;s9d12;d11s19;s13d15;d14s15;d10s19;s20;;;s27;s27s28;s28;s23;s24;s21s31;s22;d16s25;s26s29s31;s30s35;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s38;/rC:8.3297,-4.9757,0;7.9899,-4.0292,0;;0,1.0089,0;7.6812,-5.7375,0;7.0014,-3.8446,0;.8707,-.4993,0;6.0478,-6.3253,0;5.0587,-6.148,0;.8707,1.5185,0;3.4805,-.0073,0;5.3705,-4.4314,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;3.4848,1.0014,0;6.6949,-5.5628,0;6.3562,-4.6158,0;1.7371,0,0;-.3101,-5.9897,0;4.72,-5.2011,0;2.6039,-.5053,0;-1.6448,-7.0981,0;-1.944,-5.38,0;1.7414,1.0089,0;.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;8.8216,-5.0654,0;8.314,-3.6485,0;-.4326,-.2506,0;-.4338,1.2576,0;7.8503,-6.2081,0;6.8324,-3.374,0;.8712,-.9993,0;6.2168,-6.7958,0;4.7357,-6.5297,0;.8707,2.0185,0;3.9121,-.2597,0;5.2027,-3.9604,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;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	CHEMBL105201_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105201_p0.sdf