CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105800_p0 (6037)

Formula C₃₁H₃₁Cl₂N₃O

MW 532.51

InChIKey GITLLSKKQAZZKU-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 7.15

logP 7.4929

PSA 45.23

MR 157.204

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.67135

PM7_Total_Energy_ev -5613.69569

PM7_Electronic_Energy_ev -55159.18302

PM7_Dipole_Debye 5.86796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.086

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 524.66

PM7_COSMO_Volue_cubic_ang 639.42

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 9.086

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.201341084547379

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

SMILES c1ccc2c(c1)c(ccn2)CNC3CCN(C(C3)Cc4ccc(cc4Cl)Cl)C(=O)c5cc(cc(c5)C)C

Canonical_SMILES Clc1ccc(c(c1)Cl)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)NCc1ccnc2c1cccc2

InChI 1/C31H31Cl2N3O/c1-20-13-21(2)15-24(14-20)31(37)36-12-10-26(18-27(36)16-22-7-8-25(32)17-29(22)33)35-19-23-9-11-34-30-6-4-3-5-28(23)30/h3-9,11,13-15,17,26-27,35H,10,12,16,18-19H2,1-2H3

InChI_3D 1S/C31H31Cl2N3O/c1-20-13-21(2)15-24(14-20)31(37)36-12-10-26(18-27(36)16-22-7-8-25(32)17-29(22)33)35-19-23-9-11-34-30-6-4-3-5-28(23)30/h3-9,11,13-15,17,26-27,35H,10,12,16,18-19H2,1-2H3/t26-,27+/m0/s1

AuxInfo 1/0/N:28,29,1,2,3,5,4,6,7,23,12,25,10,8,9,30,11,24,31,17,18,15,16,14,20,26,27,13,21,19,22,36,37,32,34,33,35/E:(1,2)(14,15)(20,21)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;;s7;d3;d8s9;s4;d7s13;s8d10;d9s10;d5s13;s6d11;s11d15;s14;;;s23;s23s24;s24;s17;s18;s15s27;s16;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;5.0567,-6.1482,0;.8707,1.5185,0;6.0407,-6.3264,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;6.3548,-4.6199,0;3.4848,1.0014,0;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;6.6915,-5.5671,0;5.3673,-4.4321,0;.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;7.6747,-5.7496,0;5.0324,-3.4899,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.733,-6.5293,0;.8707,2.0185,0;6.2082,-6.7975,0;3.9121,-.2597,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;6.6802,-4.2403,0;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;3.6469,-5.5149,0;3.8251,-4.5309,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0244,-2.7577,0;

Duplicates CHEMBL105800_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p0.sdf

Formula	C₃₁H₃₁Cl₂N₃O
MW	532.51
InChIKey	GITLLSKKQAZZKU-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	7.15
logP	7.4929
PSA	45.23
MR	157.204
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.67135
PM7_Total_Energy_ev	-5613.69569
PM7_Electronic_Energy_ev	-55159.18302
PM7_Dipole_Debye	5.86796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.086
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	524.66
PM7_COSMO_Volue_cubic_ang	639.42
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	9.086
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.201341084547379
OPENEYE_Name	[(2~{R},4~{S})-2-[(2,4-dichlorophenyl)methyl]-4-(4-quinolylmethylamino)-1-piperidyl]-(3,5-dimethylphenyl)methanone
SMILES	c1ccc2c(c1)c(ccn2)CNC3CCN(C(C3)Cc4ccc(cc4Cl)Cl)C(=O)c5cc(cc(c5)C)C
Canonical_SMILES	Clc1ccc(c(c1)Cl)C[C@@H]1C[C@H](CCN1C(=O)c1cc(C)cc(c1)C)NCc1ccnc2c1cccc2
InChI	1/C31H31Cl2N3O/c1-20-13-21(2)15-24(14-20)31(37)36-12-10-26(18-27(36)16-22-7-8-25(32)17-29(22)33)35-19-23-9-11-34-30-6-4-3-5-28(23)30/h3-9,11,13-15,17,26-27,35H,10,12,16,18-19H2,1-2H3
InChI_3D	1S/C31H31Cl2N3O/c1-20-13-21(2)15-24(14-20)31(37)36-12-10-26(18-27(36)16-22-7-8-25(32)17-29(22)33)35-19-23-9-11-34-30-6-4-3-5-28(23)30/h3-9,11,13-15,17,26-27,35H,10,12,16,18-19H2,1-2H3/t26-,27+/m0/s1
AuxInfo	1/0/N:28,29,1,2,3,5,4,6,7,23,12,25,10,8,9,30,11,24,31,17,18,15,16,14,20,26,27,13,21,19,22,36,37,32,34,33,35/E:(1,2)(14,15)(20,21)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;;;s7;d3;d8s9;s4;d7s13;s8d10;d9s10;d5s13;s6d11;s11d15;s14;;;s23;s23s24;s24;s17;s18;s15s27;s16;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;5.0567,-6.1482,0;.8707,1.5185,0;6.0407,-6.3264,0;3.4805,-.0073,0;-.6596,-6.9266,0;-.9523,-5.2164,0;-2.287,-6.3248,0;6.3548,-4.6199,0;3.4848,1.0014,0;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;6.6915,-5.5671,0;5.3673,-4.4321,0;.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;7.6747,-5.7496,0;5.0324,-3.4899,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;4.733,-6.5293,0;.8707,2.0185,0;6.2082,-6.7975,0;3.9121,-.2597,0;-.3402,-7.3113,0;-.7775,-4.7479,0;-2.7796,-6.4106,0;6.6802,-4.2403,0;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;3.6469,-5.5149,0;3.8251,-4.5309,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.0244,-2.7577,0;
Duplicates	CHEMBL105800_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105800_p0.sdf