CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101288_p0 (1372)

Formula C₃₂H₃₄N₄O₂

MW 506.65

InChIKey KSIYBSXQXIYYRN-UYLYIRGYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.67

logP 5.9853

PSA 88.32

MR 155.279

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.00045

PM7_Total_Energy_ev -5724.98567

PM7_Electronic_Energy_ev -56500.87561

PM7_Dipole_Debye 6.94399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -1.095

PM7_COSMO_Area_square_ang 529.71

PM7_COSMO_Volue_cubic_ang 636.26

PM7_Electron_Affinity_ev 1.095

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.2520495890922674

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

SMILES c1ccc2c(c1)c(ccn2)CNC3CCN(C(C3)Cc4ccc(cc4)C(=O)N)C(=O)c5cc(cc(c5)C)C

Canonical_SMILES Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(cc1)C(=O)N)NCc1ccnc2c1cccc2

InChI 1/C32H34N4O2/c1-21-15-22(2)17-26(16-21)32(38)36-14-12-27(19-28(36)18-23-7-9-24(10-8-23)31(33)37)35-20-25-11-13-34-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,35H,12,14,18-20H2,1-2H3,(H2,33,37)/f/h33H2

InChI_3D 1S/C32H34N4O2/c1-21-15-22(2)17-26(16-21)32(38)36-14-12-27(19-28(36)18-23-7-9-24(10-8-23)31(33)37)35-20-25-11-13-34-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,35H,12,14,18-20H2,1-2H3,(H2,33,37)/t27-,28+/m0/s1

AuxInfo 1/1/N:29,30,1,2,3,8,6,7,4,5,9,24,13,26,12,10,11,31,25,32,19,20,17,15,18,16,27,28,14,21,23,22,35,33,36,34,38,37/E:(1,2)(7,8)(9,10)(16,17)(21,22)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s9;d3;s4d5;d10s11;s6d7;d9s14;s10d12;d11s12;d8s14;s16;s15;;;s24;s24s25;s25;s19;s20;s17s28;s18;d13s21;s22s26s28;s23;s27s32;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s35;s35;s36;/rC:;0,1.0089,0;.8707,-.4993,0;6.3632,-4.617,0;6.0542,-6.3242,0;5.3741,-4.4379,0;5.065,-6.1451,0;.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;6.6982,-5.5592,0;-.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;7.6822,-5.7374,0;.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;8.02,-6.6786,0;2.5927,-2.5053,0;1.3136,-6.5927,0;8.3285,-4.9743,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.6869,-4.2359,0;6.2237,-6.7946,0;5.2067,-3.9668,0;4.743,-6.5276,0;.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;3.8251,-4.5309,0;3.6469,-5.5149,0;2.0983,-1.5025,0;3.0983,-1.5081,0;7.6968,-7.0602,0;8.512,-6.7677,0;3.0244,-2.7577,0;

Duplicates CHEMBL101288_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p0.sdf

Formula	C₃₂H₃₄N₄O₂
MW	506.65
InChIKey	KSIYBSXQXIYYRN-UYLYIRGYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.67
logP	5.9853
PSA	88.32
MR	155.279
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.00045
PM7_Total_Energy_ev	-5724.98567
PM7_Electronic_Energy_ev	-56500.87561
PM7_Dipole_Debye	6.94399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-1.095
PM7_COSMO_Area_square_ang	529.71
PM7_COSMO_Volue_cubic_ang	636.26
PM7_Electron_Affinity_ev	1.095
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.2520495890922674
OPENEYE_Name	4-[[(2~{R},4~{S})-1-(3,5-dimethylbenzoyl)-4-(4-quinolylmethylamino)-2-piperidyl]methyl]benzamide
SMILES	c1ccc2c(c1)c(ccn2)CNC3CCN(C(C3)Cc4ccc(cc4)C(=O)N)C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Cc1cc(C)cc(c1)C(=O)N1CC[C@@H](C[C@H]1Cc1ccc(cc1)C(=O)N)NCc1ccnc2c1cccc2
InChI	1/C32H34N4O2/c1-21-15-22(2)17-26(16-21)32(38)36-14-12-27(19-28(36)18-23-7-9-24(10-8-23)31(33)37)35-20-25-11-13-34-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,35H,12,14,18-20H2,1-2H3,(H2,33,37)/f/h33H2
InChI_3D	1S/C32H34N4O2/c1-21-15-22(2)17-26(16-21)32(38)36-14-12-27(19-28(36)18-23-7-9-24(10-8-23)31(33)37)35-20-25-11-13-34-30-6-4-3-5-29(25)30/h3-11,13,15-17,27-28,35H,12,14,18-20H2,1-2H3,(H2,33,37)/t27-,28+/m0/s1
AuxInfo	1/1/N:29,30,1,2,3,8,6,7,4,5,9,24,13,26,12,10,11,31,25,32,19,20,17,15,18,16,27,28,14,21,23,22,35,33,36,34,38,37/E:(1,2)(7,8)(9,10)(16,17)(21,22)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s9;d3;s4d5;d10s11;s6d7;d9s14;s10d12;d11s12;d8s14;s16;s15;;;s24;s24s25;s25;s19;s20;s17s28;s18;d13s21;s22s26s28;s23;s27s32;d22;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s35;s35;s36;/rC:;0,1.0089,0;.8707,-.4993,0;6.3632,-4.617,0;6.0542,-6.3242,0;5.3741,-4.4379,0;5.065,-6.1451,0;.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;6.6982,-5.5592,0;-.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;7.6822,-5.7374,0;.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;8.02,-6.6786,0;2.5927,-2.5053,0;1.3136,-6.5927,0;8.3285,-4.9743,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.6869,-4.2359,0;6.2237,-6.7946,0;5.2067,-3.9668,0;4.743,-6.5276,0;.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;3.8251,-4.5309,0;3.6469,-5.5149,0;2.0983,-1.5025,0;3.0983,-1.5081,0;7.6968,-7.0602,0;8.512,-6.7677,0;3.0244,-2.7577,0;
Duplicates	CHEMBL101288_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101288_p0.sdf