CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103761_s0_p7 (3871)

Formula C₃₅H₃₈N₅O

MW 544.72

InChIKey KQTJSYVENWVUJJ-PYSAYLCENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.97

logP 4.39138

PSA 64.67

MR 171.311

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.84747

PM7_Total_Energy_ev -6029.8964

PM7_Electronic_Energy_ev -64206.58793

PM7_Dipole_Debye 17.19527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.428

PM7_LUMO_Energy_ev -3.85

PM7_COSMO_Area_square_ang 557.45

PM7_COSMO_Volue_cubic_ang 709.05

PM7_Electron_Affinity_ev 3.85

PM7_Ionization_Energy_ev 11.428

PM7_Energy_Gap_ev 7.578

PM7_Global_Hardness_ev 3.789

PM7_Global_Softness_ev 0.26392187912377935

PM7_Chemical_Potential_ev -7.639

PM7_Electronigativity_ev 7.639

PM7_Back_Donation_Energy_ev -0.94725

PM7_Electrophilicity_ev 7.70049102665611

OPENEYE_Name dibenzyl-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]ammonium

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)[NH+](Cc4ccccc4)Cc5ccccc5

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H]([NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1

InChI 1/C35H37N5O/c1-28-32(18-11-19-37-28)34(25-36)38-20-22-39(23-21-38)35(41)24-33(31-16-9-4-10-17-31)40(26-29-12-5-2-6-13-29)27-30-14-7-3-8-15-30/h2-19,33-34H,20-24,26-27H2,1H3/p+1/fC35H38N5O/h40H/q+1

InChI_3D 1S/C35H37N5O/c1-28-32(18-11-19-37-28)34(25-36)38-20-22-39(23-21-38)35(41)24-33(31-16-9-4-10-17-31)40(26-29-12-5-2-6-13-29)27-30-14-7-3-8-15-30/h2-19,33-34H,20-24,26-27H2,1H3/p+1/t33-,34-/m1/s1

AuxInfo 1/1/N:30,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,28,29,26,27,33,1,31,32,24,20,21,22,23,35,34,25,36,37,39,38,40,41/E:(2,3)(5,6,7,8)(9,10)(12,13,14,15)(16,17)(20,21)(22,23)(26,27)(29,30)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d10;d11;s11;d12s13;d14s15;d16s17;s18;d23;;;;s26;s27;s24;s20;s21;s25;s1s23;s22s33;t1;d19s24;s25s26s27;s28s29s34;s31s32s35;d25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s40;/rC:1.2315,-.8691,0;1.1881,-5.0081,0;5.1927,-9.0243,0;8.9603,-4.0193,0;1.6868,-4.1413,0;1.6843,-5.8763,0;6.0609,-8.528,0;4.3259,-8.5255,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;2.692,-4.1428,0;2.6895,-5.8777,0;6.0623,-7.5228,0;4.3273,-7.5203,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;3.1985,-5.011,0;5.1956,-7.0139,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;4.1985,-5.0124,0;5.197,-6.0139,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1985,-5.0139,0;6.0696,-1.5151,0;.6881,-5.0073,0;5.1919,-9.5243,0;9.4603,-4.0201,0;1.4368,-3.7083,0;1.4331,-6.3086,0;6.4932,-8.7793,0;3.8929,-8.7755,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;2.9414,-3.7094,0;2.9376,-6.3119,0;6.4964,-7.2747,0;3.8939,-7.271,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.1992,-4.5124,0;4.1977,-5.5124,0;5.697,-6.0146,0;4.697,-6.0132,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.6999,-4.0132,0;5.6985,-5.0146,0;

Duplicates CHEMBL103761_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p7.sdf

Formula	C₃₅H₃₈N₅O
MW	544.72
InChIKey	KQTJSYVENWVUJJ-PYSAYLCENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.97
logP	4.39138
PSA	64.67
MR	171.311
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.84747
PM7_Total_Energy_ev	-6029.8964
PM7_Electronic_Energy_ev	-64206.58793
PM7_Dipole_Debye	17.19527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.428
PM7_LUMO_Energy_ev	-3.85
PM7_COSMO_Area_square_ang	557.45
PM7_COSMO_Volue_cubic_ang	709.05
PM7_Electron_Affinity_ev	3.85
PM7_Ionization_Energy_ev	11.428
PM7_Energy_Gap_ev	7.578
PM7_Global_Hardness_ev	3.789
PM7_Global_Softness_ev	0.26392187912377935
PM7_Chemical_Potential_ev	-7.639
PM7_Electronigativity_ev	7.639
PM7_Back_Donation_Energy_ev	-0.94725
PM7_Electrophilicity_ev	7.70049102665611
OPENEYE_Name	dibenzyl-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]ammonium
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)[NH+](Cc4ccccc4)Cc5ccccc5
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@@H]([NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChI	1/C35H37N5O/c1-28-32(18-11-19-37-28)34(25-36)38-20-22-39(23-21-38)35(41)24-33(31-16-9-4-10-17-31)40(26-29-12-5-2-6-13-29)27-30-14-7-3-8-15-30/h2-19,33-34H,20-24,26-27H2,1H3/p+1/fC35H38N5O/h40H/q+1
InChI_3D	1S/C35H37N5O/c1-28-32(18-11-19-37-28)34(25-36)38-20-22-39(23-21-38)35(41)24-33(31-16-9-4-10-17-31)40(26-29-12-5-2-6-13-29)27-30-14-7-3-8-15-30/h2-19,33-34H,20-24,26-27H2,1H3/p+1/t33-,34-/m1/s1
AuxInfo	1/1/N:30,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,28,29,26,27,33,1,31,32,24,20,21,22,23,35,34,25,36,37,39,38,40,41/E:(2,3)(5,6,7,8)(9,10)(12,13,14,15)(16,17)(20,21)(22,23)(26,27)(29,30)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s2;d3;s3;d4;s4;;s5;d6;s7;d8;s9;d10;d11;s11;d12s13;d14s15;d16s17;s18;d23;;;;s26;s27;s24;s20;s21;s25;s1s23;s22s33;t1;d19s24;s25s26s27;s28s29s34;s31s32s35;d25;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s40;/rC:1.2315,-.8691,0;1.1881,-5.0081,0;5.1927,-9.0243,0;8.9603,-4.0193,0;1.6868,-4.1413,0;1.6843,-5.8763,0;6.0609,-8.528,0;4.3259,-8.5255,0;8.4641,-3.1511,0;8.4616,-4.8861,0;-.8675,.4975,0;2.692,-4.1428,0;2.6895,-5.8777,0;6.0623,-7.5228,0;4.3273,-7.5203,0;7.4589,-3.1497,0;7.4564,-4.8847,0;;-.8675,1.5027,0;3.1985,-5.011,0;5.1956,-7.0139,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;4.1985,-5.0124,0;5.197,-6.0139,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;5.1985,-5.0139,0;6.0696,-1.5151,0;.6881,-5.0073,0;5.1919,-9.5243,0;9.4603,-4.0201,0;1.4368,-3.7083,0;1.4331,-6.3086,0;6.4932,-8.7793,0;3.8929,-8.7755,0;8.7153,-2.7188,0;8.7116,-5.3191,0;-1.3001,.2469,0;2.9414,-3.7094,0;2.9376,-6.3119,0;6.4964,-7.2747,0;3.8939,-7.271,0;7.2108,-2.7156,0;7.207,-5.318,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.1992,-4.5124,0;4.1977,-5.5124,0;5.697,-6.0146,0;4.697,-6.0132,0;4.7014,-3.0132,0;5.7014,-3.0146,0;1.9834,.4289,0;4.6999,-4.0132,0;5.6985,-5.0146,0;
Duplicates	CHEMBL103761_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103761_s0_p7.sdf