CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189654_p7 (2531751)

Formula C₃₅H₃₈ClN₄O

MW 566.16

InChIKey ODFCUHUBNCCLRS-MSSWQAOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 84

Rotat_Bonds 7

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 6.36

logP 6.9483

PSA 49.67

MR 176.274

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.79727

PM7_Total_Energy_ev -6112.51302

PM7_Electronic_Energy_ev -63533.18964

PM7_Dipole_Debye 20.22397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.143

PM7_LUMO_Energy_ev -3.416

PM7_COSMO_Area_square_ang 575.87

PM7_COSMO_Volue_cubic_ang 705.86

PM7_Electron_Affinity_ev 3.416

PM7_Ionization_Energy_ev 11.143

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -7.2795

PM7_Electronigativity_ev 7.2795

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 6.8579164294033905

OPENEYE_Name ~{N}-[(2~{S})-5-benzyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]-5-(4-chloro-2-methyl-phenyl)pyridine-2-carboxamide

SMILES c1ccc(cc1)Cc2ccc(c3c2CCC(C3)NC(=O)c4ccc(cn4)c5ccc(cc5C)Cl)N6CC[NH+](CC6)C

Canonical_SMILES C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)Cc1ccccc1

InChI 1/C35H37ClN4O/c1-24-20-28(36)10-12-30(24)27-8-14-33(37-23-27)35(41)38-29-11-13-31-26(21-25-6-4-3-5-7-25)9-15-34(32(31)22-29)40-18-16-39(2)17-19-40/h3-10,12,14-15,20,23,29H,11,13,16-19,21-22H2,1-2H3,(H,38,41)/p+1/fC35H38ClN4O/h38-39H/q+1

InChI_3D 1S/C35H37ClN4O/c1-24-20-28(36)10-12-30(24)27-8-14-33(37-23-27)35(41)38-29-11-13-31-26(21-25-6-4-3-5-7-25)9-15-34(32(31)22-29)40-18-16-39(2)17-19-40/h3-10,12,14-15,20,23,29H,11,13,16-19,21-22H2,1-2H3,(H,38,41)/p+1/t29-/m0/s1

AuxInfo 1/1/N:33,34,1,2,3,6,7,5,8,10,27,4,25,11,9,30,31,28,29,12,35,26,13,20,18,19,14,22,32,15,16,17,23,21,24,41,36,39,38,37,40/E:(4,5)(6,7)(16,17)(18,19)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;d5;;;s5d13;s4s14;;s16;d6s7;s8d16;s12d15;s9d17;s10d12;s11;s23;s16;s17;s25;;;s28;s29;s26s27;s20;;s18s19;s13d23;s21s28s29;s30s31s34;s24s32;d24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s39;s38;/rC:-9.6677,4.902,0;-10.0094,3.9622,0;-8.6839,5.0817,0;2.5981,.4975,0;;-9.3608,3.1943,0;-8.0353,4.3138,0;-7.4222,.898,0;-6.7735,.1294,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-6.0947,2.0184,0;-5.447,1.249,0;-8.3705,3.3661,0;-7.08,1.8382,0;1.7284,-1.0038,0;-5.7827,.3012,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-5.7542,2.9586,0;-4.4589,1.42,0;-4.7653,3.1375,0;-4.9959,-1.9759,0;-3.6702,-.857,0;-4.3476,-2.744,0;-3.0219,-1.6251,0;-4.1177,2.3681,0;.861,-1.5013,0;-1.6326,-2.868,0;-7.7252,2.6022,0;0,2.0104,0;-4.654,-1.0362,0;-3.3574,-2.5724,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.3377,-1.5127,0;-9.9903,5.284,0;-10.5017,3.8745,0;-8.5151,5.5523,0;2.5981,.9975,0;0,-.5,0;-9.5317,2.7244,0;-7.5434,4.4036,0;-7.9144,.8104,0;-6.9445,-.3404,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.7559,3.4586,0;-6.2468,3.0442,0;-4.4593,.92,0;-3.9663,1.3338,0;-4.333,3.3886,0;-4.938,3.6068,0;-5.4292,-1.7264,0;-5.3166,-2.3596,0;-3.2381,-.6053,0;-3.8434,-.3879,0;-4.7804,-2.9944,0;-4.1771,-3.214,0;-2.5872,-1.8721,0;-2.7024,-1.2405,0;-3.7971,2.7519,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-1.5481,-2.3751,0;-1.717,-3.3608,0;-1.1398,-2.9524,0;-8.1072,2.2795,0;-7.3432,2.9248,0;-2.5981,.9976,0;-3.357,-3.0724,0;

Duplicates CHEMBL5189654_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189654_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189654_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189654_p7.sdf

Formula	C₃₅H₃₈ClN₄O
MW	566.16
InChIKey	ODFCUHUBNCCLRS-MSSWQAOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	84
Rotat_Bonds	7
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	6.36
logP	6.9483
PSA	49.67
MR	176.274
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.79727
PM7_Total_Energy_ev	-6112.51302
PM7_Electronic_Energy_ev	-63533.18964
PM7_Dipole_Debye	20.22397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.143
PM7_LUMO_Energy_ev	-3.416
PM7_COSMO_Area_square_ang	575.87
PM7_COSMO_Volue_cubic_ang	705.86
PM7_Electron_Affinity_ev	3.416
PM7_Ionization_Energy_ev	11.143
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-7.2795
PM7_Electronigativity_ev	7.2795
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	6.8579164294033905
OPENEYE_Name	~{N}-[(2~{S})-5-benzyl-8-(4-methylpiperazin-4-ium-1-yl)tetralin-2-yl]-5-(4-chloro-2-methyl-phenyl)pyridine-2-carboxamide
SMILES	c1ccc(cc1)Cc2ccc(c3c2CCC(C3)NC(=O)c4ccc(cn4)c5ccc(cc5C)Cl)N6CC[NH+](CC6)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(cc1C)Cl)Cc1ccccc1
InChI	1/C35H37ClN4O/c1-24-20-28(36)10-12-30(24)27-8-14-33(37-23-27)35(41)38-29-11-13-31-26(21-25-6-4-3-5-7-25)9-15-34(32(31)22-29)40-18-16-39(2)17-19-40/h3-10,12,14-15,20,23,29H,11,13,16-19,21-22H2,1-2H3,(H,38,41)/p+1/fC35H38ClN4O/h38-39H/q+1
InChI_3D	1S/C35H37ClN4O/c1-24-20-28(36)10-12-30(24)27-8-14-33(37-23-27)35(41)38-29-11-13-31-26(21-25-6-4-3-5-7-25)9-15-34(32(31)22-29)40-18-16-39(2)17-19-40/h3-10,12,14-15,20,23,29H,11,13,16-19,21-22H2,1-2H3,(H,38,41)/p+1/t29-/m0/s1
AuxInfo	1/1/N:33,34,1,2,3,6,7,5,8,10,27,4,25,11,9,30,31,28,29,12,35,26,13,20,18,19,14,22,32,15,16,17,23,21,24,41,36,39,38,37,40/E:(4,5)(6,7)(16,17)(18,19)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;d5;;;s5d13;s4s14;;s16;d6s7;s8d16;s12d15;s9d17;s10d12;s11;s23;s16;s17;s25;;;s28;s29;s26s27;s20;;s18s19;s13d23;s21s28s29;s30s31s34;s24s32;d24;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s39;s38;/rC:-9.6677,4.902,0;-10.0094,3.9622,0;-8.6839,5.0817,0;2.5981,.4975,0;;-9.3608,3.1943,0;-8.0353,4.3138,0;-7.4222,.898,0;-6.7735,.1294,0;3.4679,-.0063,0;-.8675,.4975,0;2.5982,-1.5076,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;-6.0947,2.0184,0;-5.447,1.249,0;-8.3705,3.3661,0;-7.08,1.8382,0;1.7284,-1.0038,0;-5.7827,.3012,0;3.4724,-1.0115,0;-.8675,1.5027,0;-1.735,2.0001,0;-5.7542,2.9586,0;-4.4589,1.42,0;-4.7653,3.1375,0;-4.9959,-1.9759,0;-3.6702,-.857,0;-4.3476,-2.744,0;-3.0219,-1.6251,0;-4.1177,2.3681,0;.861,-1.5013,0;-1.6326,-2.868,0;-7.7252,2.6022,0;0,2.0104,0;-4.654,-1.0362,0;-3.3574,-2.5724,0;-2.5995,1.4976,0;-1.7379,3.0001,0;4.3377,-1.5127,0;-9.9903,5.284,0;-10.5017,3.8745,0;-8.5151,5.5523,0;2.5981,.9975,0;0,-.5,0;-9.5317,2.7244,0;-7.5434,4.4036,0;-7.9144,.8104,0;-6.9445,-.3404,0;3.9006,.2443,0;-1.3001,.2469,0;2.596,-2.0076,0;1.3012,1.7514,0;-5.7559,3.4586,0;-6.2468,3.0442,0;-4.4593,.92,0;-3.9663,1.3338,0;-4.333,3.3886,0;-4.938,3.6068,0;-5.4292,-1.7264,0;-5.3166,-2.3596,0;-3.2381,-.6053,0;-3.8434,-.3879,0;-4.7804,-2.9944,0;-4.1771,-3.214,0;-2.5872,-1.8721,0;-2.7024,-1.2405,0;-3.7971,2.7519,0;.6122,-1.0675,0;1.1097,-1.935,0;.4272,-1.75,0;-1.5481,-2.3751,0;-1.717,-3.3608,0;-1.1398,-2.9524,0;-8.1072,2.2795,0;-7.3432,2.9248,0;-2.5981,.9976,0;-3.357,-3.0724,0;
Duplicates	CHEMBL5189654_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189654_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189654_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189654_p7.sdf