CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189782_p7 (2531904)

Formula C₃₁H₃₈ClN₄O

MW 518.12

InChIKey WNMMPVVCKSKSQH-ANIYXWJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.83

logP 4.8753

PSA 49.67

MR 157.781

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.63339

PM7_Total_Energy_ev -5621.67756

PM7_Electronic_Energy_ev -56560.39823

PM7_Dipole_Debye 31.43683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.947

PM7_LUMO_Energy_ev -3.873

PM7_COSMO_Area_square_ang 542.34

PM7_COSMO_Volue_cubic_ang 650.4

PM7_Electron_Affinity_ev 3.873

PM7_Ionization_Energy_ev 10.947

PM7_Energy_Gap_ev 7.074

PM7_Global_Hardness_ev 3.537

PM7_Global_Softness_ev 0.2827254735651682

PM7_Chemical_Potential_ev -7.41

PM7_Electronigativity_ev 7.41

PM7_Back_Donation_Energy_ev -0.88425

PM7_Electrophilicity_ev 7.761959287531806

OPENEYE_Name [1-[(3~{S})-3-[[5-(4-chloro-2-methyl-phenyl)pyridine-2-carbonyl]amino]-8-methyl-tetralin-5-yl]-4-piperidyl]-dimethyl-ammonium

SMILES c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCC(CC5)[NH+](C)C)C)CC3)C)Cl

Canonical_SMILES C[NH+]([C@@H]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C)C

InChI 1/C31H37ClN4O/c1-20-5-12-30(36-15-13-25(14-16-36)35(3)4)28-18-24(8-10-27(20)28)34-31(37)29-11-6-22(19-33-29)26-9-7-23(32)17-21(26)2/h5-7,9,11-12,17,19,24-25H,8,10,13-16,18H2,1-4H3,(H,34,37)/p+1/fC31H38ClN4O/h34-35H/q+1

InChI_3D 1S/C31H37ClN4O/c1-20-5-12-30(36-15-13-25(14-16-36)35(3)4)28-18-24(8-10-27(20)28)34-31(37)29-11-6-22(19-33-29)26-9-7-23(32)17-21(26)2/h5-7,9,11-12,17,19,24-25H,8,10,13-16,18H2,1-4H3,(H,34,37)/p+1/t24-/m0/s1

AuxInfo 1/1/N:28,29,30,31,3,2,5,21,1,19,6,4,22,23,24,25,7,20,8,13,14,9,16,26,27,10,11,12,17,15,18,37,32,34,35,33,36/E:(3,4)(13,14)(15,16)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s3d11;s7d10;s4d12;s5d7;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s22s23;s13;s14;;;s8d17;s15s24s25;s18s26;s27s30s31;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s34;s35;/rC:2.5981,.4975,0;;.1541,7.4765,0;-.8358,7.299,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;1.7284,-1.0038,0;-1.1825,6.3551,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-4.5473,6.6331,0;-4.2411,4.9253,0;-3.5579,6.8105,0;-3.2517,5.1027,0;-.225,3.8796,0;-4.8839,5.6914,0;1.7815,6.8868,0;.861,-1.5013,0;-6.7735,4.99,0;-6.6475,3.5814,0;0,2.0104,0;-2.905,6.0462,0;-1.7379,3.0001,0;-6.0062,4.3487,0;-2.5995,1.4976,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-5.0401,6.7176,0;-4.5492,7.1331,0;-4.0692,4.4558,0;-4.6739,4.6749,0;-3.7311,7.2795,0;-3.1266,7.0635,0;-2.7594,5.0154,0;-3.2512,4.6027,0;-.0529,3.4101,0;-5.3178,5.9398,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-6.4528,5.3737,0;-7.0941,4.6064,0;-7.1571,5.3107,0;-7.0311,3.9021,0;-6.2639,3.2608,0;-6.9682,3.1978,0;-2.1717,3.2489,0;-5.6226,4.028,0;

Duplicates CHEMBL5189782_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p7.sdf

Formula	C₃₁H₃₈ClN₄O
MW	518.12
InChIKey	WNMMPVVCKSKSQH-ANIYXWJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.83
logP	4.8753
PSA	49.67
MR	157.781
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.63339
PM7_Total_Energy_ev	-5621.67756
PM7_Electronic_Energy_ev	-56560.39823
PM7_Dipole_Debye	31.43683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.947
PM7_LUMO_Energy_ev	-3.873
PM7_COSMO_Area_square_ang	542.34
PM7_COSMO_Volue_cubic_ang	650.4
PM7_Electron_Affinity_ev	3.873
PM7_Ionization_Energy_ev	10.947
PM7_Energy_Gap_ev	7.074
PM7_Global_Hardness_ev	3.537
PM7_Global_Softness_ev	0.2827254735651682
PM7_Chemical_Potential_ev	-7.41
PM7_Electronigativity_ev	7.41
PM7_Back_Donation_Energy_ev	-0.88425
PM7_Electrophilicity_ev	7.761959287531806
OPENEYE_Name	[1-[(3~{S})-3-[[5-(4-chloro-2-methyl-phenyl)pyridine-2-carbonyl]amino]-8-methyl-tetralin-5-yl]-4-piperidyl]-dimethyl-ammonium
SMILES	c1cc(cc(c1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCC(CC5)[NH+](C)C)C)CC3)C)Cl
Canonical_SMILES	C[NH+]([C@@H]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)C)C
InChI	1/C31H37ClN4O/c1-20-5-12-30(36-15-13-25(14-16-36)35(3)4)28-18-24(8-10-27(20)28)34-31(37)29-11-6-22(19-33-29)26-9-7-23(32)17-21(26)2/h5-7,9,11-12,17,19,24-25H,8,10,13-16,18H2,1-4H3,(H,34,37)/p+1/fC31H38ClN4O/h34-35H/q+1
InChI_3D	1S/C31H37ClN4O/c1-20-5-12-30(36-15-13-25(14-16-36)35(3)4)28-18-24(8-10-27(20)28)34-31(37)29-11-6-22(19-33-29)26-9-7-23(32)17-21(26)2/h5-7,9,11-12,17,19,24-25H,8,10,13-16,18H2,1-4H3,(H,34,37)/p+1/t24-/m0/s1
AuxInfo	1/1/N:28,29,30,31,3,2,5,21,1,19,6,4,22,23,24,25,7,20,8,13,14,9,16,26,27,10,11,12,17,15,18,37,32,34,35,33,36/E:(3,4)(13,14)(15,16)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s2d8;s1s9;;s11;s3d11;s7d10;s4d12;s5d7;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s22s23;s13;s14;;;s8d17;s15s24s25;s18s26;s27s30s31;d18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s34;s35;/rC:2.5981,.4975,0;;.1541,7.4765,0;-.8358,7.299,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.4606,5.7666,0;-.5295,5.5904,0;.7972,6.71,0;1.7284,-1.0038,0;-1.1825,6.3551,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;1.1047,5.0016,0;-.8755,4.6492,0;.7652,4.0558,0;-4.5473,6.6331,0;-4.2411,4.9253,0;-3.5579,6.8105,0;-3.2517,5.1027,0;-.225,3.8796,0;-4.8839,5.6914,0;1.7815,6.8868,0;.861,-1.5013,0;-6.7735,4.99,0;-6.6475,3.5814,0;0,2.0104,0;-2.905,6.0462,0;-1.7379,3.0001,0;-6.0062,4.3487,0;-2.5995,1.4976,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;.3244,7.9466,0;-1.1572,7.682,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;1.5385,4.7531,0;1.4251,5.3854,0;-1.3083,4.8996,0;-1.1964,4.2657,0;.7664,3.5558,0;1.2579,3.9707,0;-5.0401,6.7176,0;-4.5492,7.1331,0;-4.0692,4.4558,0;-4.6739,4.6749,0;-3.7311,7.2795,0;-3.1266,7.0635,0;-2.7594,5.0154,0;-3.2512,4.6027,0;-.0529,3.4101,0;-5.3178,5.9398,0;1.8699,6.3947,0;1.6931,7.379,0;2.2736,6.9752,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-6.4528,5.3737,0;-7.0941,4.6064,0;-7.1571,5.3107,0;-7.0311,3.9021,0;-6.2639,3.2608,0;-6.9682,3.1978,0;-2.1717,3.2489,0;-5.6226,4.028,0;
Duplicates	CHEMBL5189782_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189782_p7.sdf