CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105631_p0 (5834)

Formula C₃₂H₃₅N₃O

MW 477.65

InChIKey IBMYPZNNBNFMQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

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 1

XLogP3 0

XLogP 6.41

logP 6.5762

PSA 45.23

MR 151.991

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.62891

PM7_Total_Energy_ev -5256.65007

PM7_Electronic_Energy_ev -51702.9464

PM7_Dipole_Debye 4.32583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 519.52

PM7_COSMO_Volue_cubic_ang 618.4

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.0255

PM7_Electronigativity_ev 5.0255

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.1447702963516373

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

SMILES c1ccc(cc1)CCC2CC(CCN2C(=O)c3cc(cc(c3)C)C)NCc4ccnc5c4cccc5

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1CCc1ccccc1)NCc1ccnc2c1cccc2

InChI 1/C32H35N3O/c1-23-18-24(2)20-27(19-23)32(36)35-17-15-28(21-29(35)13-12-25-8-4-3-5-9-25)34-22-26-14-16-33-31-11-7-6-10-30(26)31/h3-11,14,16,18-20,28-29,34H,12-13,15,17,21-22H2,1-2H3

InChI_3D 1S/C32H35N3O/c1-23-18-24(2)20-27(19-23)32(36)35-17-15-28(21-29(35)13-12-25-8-4-3-5-9-25)34-22-26-14-16-33-31-11-7-6-10-30(26)31/h3-11,14,16,18-20,28-29,34H,12-13,15,17,21-22H2,1-2H3/t28-,29+/m0/s1

AuxInfo 1/0/N:28,29,1,3,4,2,5,7,8,6,9,30,32,10,23,14,25,13,11,12,24,31,19,20,17,18,16,26,27,15,21,22,33,35,34,36/E:(1,2)(4,5)(8,9)(19,20)(23,24)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;;s10;d6;d11s12;d7s8;d10s15;s11d13;d12s13;d9s15;s16;;;s23;s23s24;s24;s19;s20;s17;s18;s27s30;d14s21;s22s25s27;s26s31;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s35;/rC:7.6822,-5.7374,0;;7.3472,-4.7951,0;7.0382,-6.5024,0;0,1.0089,0;.8707,-.4993,0;6.3581,-4.616,0;6.049,-6.3233,0;.8707,1.5185,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;3.4848,1.0014,0;1.7371,0,0;-.3101,-5.9897,0;5.704,-5.3792,0;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;4.72,-5.2011,0;2.5983,-1.5053,0;3.736,-5.0229,0;2.6125,1.5125,0;1.024,-4.8851,0;2.5927,-2.5053,0;1.3136,-6.5927,0;8.1742,-5.8265,0;-.4326,-.2506,0;7.6709,-4.414,0;7.2077,-6.9727,0;-.4338,1.2576,0;.8712,-.9993,0;6.1907,-4.1449,0;5.727,-6.7058,0;.8707,2.0185,0;3.9121,-.2597,0;-.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;4.8091,-4.7091,0;4.6309,-5.6931,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.6469,-5.5149,0;3.8251,-4.5309,0;3.0244,-2.7577,0;

Duplicates CHEMBL105631_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p0.sdf

Formula	C₃₂H₃₅N₃O
MW	477.65
InChIKey	IBMYPZNNBNFMQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
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	1
XLogP3	0
XLogP	6.41
logP	6.5762
PSA	45.23
MR	151.991
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.62891
PM7_Total_Energy_ev	-5256.65007
PM7_Electronic_Energy_ev	-51702.9464
PM7_Dipole_Debye	4.32583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	519.52
PM7_COSMO_Volue_cubic_ang	618.4
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.0255
PM7_Electronigativity_ev	5.0255
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.1447702963516373
OPENEYE_Name	(3,5-dimethylphenyl)-[(2~{R},4~{S})-2-(2-phenylethyl)-4-(4-quinolylmethylamino)-1-piperidyl]methanone
SMILES	c1ccc(cc1)CCC2CC(CCN2C(=O)c3cc(cc(c3)C)C)NCc4ccnc5c4cccc5
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1CCc1ccccc1)NCc1ccnc2c1cccc2
InChI	1/C32H35N3O/c1-23-18-24(2)20-27(19-23)32(36)35-17-15-28(21-29(35)13-12-25-8-4-3-5-9-25)34-22-26-14-16-33-31-11-7-6-10-30(26)31/h3-11,14,16,18-20,28-29,34H,12-13,15,17,21-22H2,1-2H3
InChI_3D	1S/C32H35N3O/c1-23-18-24(2)20-27(19-23)32(36)35-17-15-28(21-29(35)13-12-25-8-4-3-5-9-25)34-22-26-14-16-33-31-11-7-6-10-30(26)31/h3-11,14,16,18-20,28-29,34H,12-13,15,17,21-22H2,1-2H3/t28-,29+/m0/s1
AuxInfo	1/0/N:28,29,1,3,4,2,5,7,8,6,9,30,32,10,23,14,25,13,11,12,24,31,19,20,17,18,16,26,27,15,21,22,33,35,34,36/E:(1,2)(4,5)(8,9)(19,20)(23,24)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;;;;s10;d6;d11s12;d7s8;d10s15;s11d13;d12s13;d9s15;s16;;;s23;s23s24;s24;s19;s20;s17;s18;s27s30;d14s21;s22s25s27;s26s31;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s35;/rC:7.6822,-5.7374,0;;7.3472,-4.7951,0;7.0382,-6.5024,0;0,1.0089,0;.8707,-.4993,0;6.3581,-4.616,0;6.049,-6.3233,0;.8707,1.5185,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;3.4848,1.0014,0;1.7371,0,0;-.3101,-5.9897,0;5.704,-5.3792,0;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;4.72,-5.2011,0;2.5983,-1.5053,0;3.736,-5.0229,0;2.6125,1.5125,0;1.024,-4.8851,0;2.5927,-2.5053,0;1.3136,-6.5927,0;8.1742,-5.8265,0;-.4326,-.2506,0;7.6709,-4.414,0;7.2077,-6.9727,0;-.4338,1.2576,0;.8712,-.9993,0;6.1907,-4.1449,0;5.727,-6.7058,0;.8707,2.0185,0;3.9121,-.2597,0;-.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;4.8091,-4.7091,0;4.6309,-5.6931,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.6469,-5.5149,0;3.8251,-4.5309,0;3.0244,-2.7577,0;
Duplicates	CHEMBL105631_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105631_p0.sdf