CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101708_p7 (1834)

Formula C₃₀H₃₀N₅O

MW 476.6

InChIKey GCCKPAUGIAPVNW-WFQGKOBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 3.12718

PSA 66.36

MR 144.524

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.21047

PM7_Total_Energy_ev -5307.74221

PM7_Electronic_Energy_ev -55243.90124

PM7_Dipole_Debye 6.22923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.033

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 439.65

PM7_COSMO_Volue_cubic_ang 613.78

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 12.033

PM7_Energy_Gap_ev 8.169

PM7_Global_Hardness_ev 4.0845

PM7_Global_Softness_ev 0.24482800832415227

PM7_Chemical_Potential_ev -7.9485

PM7_Electronigativity_ev 7.9485

PM7_Back_Donation_Energy_ev -1.021125

PM7_Electrophilicity_ev 7.733951799485861

OPENEYE_Name (~{R})-benzyl-[(3~{S})-1-benzyl-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium

SMILES C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4ccccc4)Cc5ccccc5

Canonical_SMILES N#Cc1ccc(cc1)Cn1cncc1C[N@H+]([C@H]1CCN(C1=O)Cc1ccccc1)Cc1ccccc1

InChI 1/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2/p+1/fC30H30N5O/h34H/q+1

InChI_3D 1S/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2/p+1/t29-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,10,11,12,13,8,9,14,15,24,25,1,16,28,29,27,30,17,18,20,21,19,22,26,23,31,32,34,35,33,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;;s4;d5;s6;d7;d8;s9;;;s1s8d9;s14d15;d10s11;d12s13;d16;;;s24;s23s24;s19;s20;s21;s22;t1;s16d17;s17s22s27;s23s25s28;s26s29s30;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;/rC:.493,6.553,0;-8.7485,4.8137,0;-3.4467,-2.2454,0;-7.9429,5.4061,0;-8.6441,3.8191,0;-4.1183,-1.5044,0;-2.468,-2.0399,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.0234,4.9998,0;-7.7247,3.4129,0;-3.808,-.5483,0;-2.1577,-1.0838,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.9097,4.0011,0;-2.8262,-.3332,0;-.3065,.9519,0;-4.8677,2.2152,0;-3.4672,3.0248,0;-4.2108,3.6958,0;-3.8734,2.1093,0;.4992,2.5426,0;-5.995,3.5969,0;-2.5175,.618,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0803,3.1928,0;-2.2089,1.5692,0;-5.5356,1.471,0;-9.2059,5.0158,0;-3.601,-2.721,0;-7.9972,5.9031,0;-9.0482,3.5247,0;-4.6071,-1.6093,0;-2.1338,-2.4119,0;1.7951,5.3081,0;-.8052,5.3041,0;-6.6206,5.296,0;-7.6725,2.9156,0;-4.1438,-.1779,0;-1.6684,-.9811,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.1732,3.4292,0;-3.0341,2.775,0;-4.5047,4.1003,0;-3.839,4.0302,0;-3.9776,1.6203,0;.9992,2.5434,0;-.0008,2.5418,0;-5.7929,4.0543,0;-6.1971,3.1396,0;-2.9931,.7724,0;-2.0419,.4637,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;

Duplicates CHEMBL101708_p7;CHEMBL1796667_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p7.sdf

Formula	C₃₀H₃₀N₅O
MW	476.6
InChIKey	GCCKPAUGIAPVNW-WFQGKOBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	3.12718
PSA	66.36
MR	144.524
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.21047
PM7_Total_Energy_ev	-5307.74221
PM7_Electronic_Energy_ev	-55243.90124
PM7_Dipole_Debye	6.22923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.033
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	439.65
PM7_COSMO_Volue_cubic_ang	613.78
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	12.033
PM7_Energy_Gap_ev	8.169
PM7_Global_Hardness_ev	4.0845
PM7_Global_Softness_ev	0.24482800832415227
PM7_Chemical_Potential_ev	-7.9485
PM7_Electronigativity_ev	7.9485
PM7_Back_Donation_Energy_ev	-1.021125
PM7_Electrophilicity_ev	7.733951799485861
OPENEYE_Name	(~{R})-benzyl-[(3~{S})-1-benzyl-2-oxo-pyrrolidin-3-yl]-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]ammonium
SMILES	C(#N)c1ccc(cc1)Cn2cncc2C[NH+](C3C(=O)N(CC3)Cc4ccccc4)Cc5ccccc5
Canonical_SMILES	N#Cc1ccc(cc1)Cn1cncc1C[N@H+]([C@H]1CCN(C1=O)Cc1ccccc1)Cc1ccccc1
InChI	1/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2/p+1/fC30H30N5O/h34H/q+1
InChI_3D	1S/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2/p+1/t29-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,10,11,12,13,8,9,14,15,24,25,1,16,28,29,27,30,17,18,20,21,19,22,26,23,31,32,34,35,33,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;;s4;d5;s6;d7;d8;s9;;;s1s8d9;s14d15;d10s11;d12s13;d16;;;s24;s23s24;s19;s20;s21;s22;t1;s16d17;s17s22s27;s23s25s28;s26s29s30;d23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s24;s24;s25;s25;s26;s27;s27;s28;s28;s29;s29;s30;s30;s35;/rC:.493,6.553,0;-8.7485,4.8137,0;-3.4467,-2.2454,0;-7.9429,5.4061,0;-8.6441,3.8191,0;-4.1183,-1.5044,0;-2.468,-2.0399,0;1.3628,5.0568,0;-.3722,5.0542,0;-7.0234,4.9998,0;-7.7247,3.4129,0;-3.808,-.5483,0;-2.1577,-1.0838,0;1.3644,4.0516,0;-.3706,4.049,0;;1.3131,.9519,0;.4946,5.553,0;.4976,3.5426,0;-6.9097,4.0011,0;-2.8262,-.3332,0;-.3065,.9519,0;-4.8677,2.2152,0;-3.4672,3.0248,0;-4.2108,3.6958,0;-3.8734,2.1093,0;.4992,2.5426,0;-5.995,3.5969,0;-2.5175,.618,0;-1.2577,1.2606,0;.4915,7.553,0;1.0014,0,0;.5007,1.5426,0;-5.0803,3.1928,0;-2.2089,1.5692,0;-5.5356,1.471,0;-9.2059,5.0158,0;-3.601,-2.721,0;-7.9972,5.9031,0;-9.0482,3.5247,0;-4.6071,-1.6093,0;-2.1338,-2.4119,0;1.7951,5.3081,0;-.8052,5.3041,0;-6.6206,5.296,0;-7.6725,2.9156,0;-4.1438,-.1779,0;-1.6684,-.9811,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.1732,3.4292,0;-3.0341,2.775,0;-4.5047,4.1003,0;-3.839,4.0302,0;-3.9776,1.6203,0;.9992,2.5434,0;-.0008,2.5418,0;-5.7929,4.0543,0;-6.1971,3.1396,0;-2.9931,.7724,0;-2.0419,.4637,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;
Duplicates	CHEMBL101708_p7;CHEMBL1796667_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101708_p7.sdf