CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188980_p7 (2530995)

Formula C₃₀H₂₉N₈O

MW 517.61

InChIKey KQGVGWAIXJGROB-AFXMYMQSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.01

logP 3.6657

PSA 112.27

MR 154.432

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 291.11408

PM7_Total_Energy_ev -5852.14045

PM7_Electronic_Energy_ev -60726.90753

PM7_Dipole_Debye 22.85964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.756

PM7_LUMO_Energy_ev -3.688

PM7_COSMO_Area_square_ang 500.91

PM7_COSMO_Volue_cubic_ang 616.74

PM7_Electron_Affinity_ev 3.688

PM7_Ionization_Energy_ev 10.756

PM7_Energy_Gap_ev 7.068

PM7_Global_Hardness_ev 3.534

PM7_Global_Softness_ev 0.2829654782116582

PM7_Chemical_Potential_ev -7.222

PM7_Electronigativity_ev 7.222

PM7_Back_Donation_Energy_ev -0.8835

PM7_Electrophilicity_ev 7.379355404640634

OPENEYE_Name [1-[(3~{S},5~{R})-5-(1-benzylbenzimidazol-2-yl)-1-(1~{H}-pyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]imidazol-2-yl]methylammonium

SMILES c1ccc(cc1)Cn2c3ccccc3nc2C4CC(CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7C[NH3+]

Canonical_SMILES [NH3+]Cc1nccn1[C@H]1C[C@@H](N(C1)C(=O)c1cnc2c(c1)cc[nH]2)c1nc2c(n1Cc1ccccc1)cccc2

InChI 1/C30H28N8O/c31-16-27-32-12-13-36(27)23-15-26(38(19-23)30(39)22-14-21-10-11-33-28(21)34-17-22)29-35-24-8-4-5-9-25(24)37(29)18-20-6-2-1-3-7-20/h1-14,17,23,26H,15-16,18-19,31H2,(H,33,34)/p+1/fC30H29N8O/h31,33H/q+1

InChI_3D 1S/C30H28N8O/c31-16-27-32-12-13-36(27)23-15-26(38(19-23)30(39)22-14-21-10-11-33-28(21)34-17-22)29-35-24-8-4-5-9-25(24)37(29)18-20-6-2-1-3-7-20/h1-14,17,23,26H,15-16,18-19,31H2,(H,33,34)/p+1/t23-,26+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,14,12,15,11,25,30,13,29,26,18,16,17,28,19,20,27,23,21,22,24,38,32,34,31,33,35,36,37,39/E:(2,3)(6,7)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;;d10;d12;s10d11;s11d13;d6s7;d8;d9s19;s16;;;s17;;;s22s25;s25s26;s18;s23;s13d21;s12d23;s19d22;s14s21;s15s23s28;s20s22s29;s24s26s27;s30;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s34;s38;s38;s38;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;;0,1.0058,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;.868,1.5137,0;10.1561,3.649,0;8.5626,2.7363,0;8.8019,-2.4294,0;8.7488,1.0013,0;11.1136,3.3373,0;8.2115,-1.6223,0;9.5634,2.8348,0;8.1582,1.8155,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;10.1548,2.0197,0;3.2858,.5022,0;7.2603,-2.9331,0;6.4182,1.6287,0;4.9293,-.4919,0;6.516,-.1556,0;5.0358,.5023,0;5.8445,-.8987,0;3.0029,2.2678,0;6.4524,-3.5224,0;9.7438,1.108,0;8.2138,-3.2399,0;2.6938,-.3126,0;11.1129,2.3301,0;7.2593,-1.9287,0;2.6938,1.3168,0;6.0135,.7143,0;7.0417,-4.3303,0;5.8287,2.4365,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4327,-.2506,0;-.4337,1.2545,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;.868,2.0137,0;10.0019,4.1246,0;8.269,3.141,0;9.3019,-2.4285,0;8.5458,.5444,0;11.5183,3.6309,0;8.3659,-1.1467,0;4.7747,-.9674,0;4.4404,-.3875,0;6.9206,.1382,0;6.8502,-.5275,0;4.9825,.9995,0;5.5944,-1.3317,0;3.4784,2.1133,0;2.5273,2.4224,0;6.0484,-3.8171,0;6.1577,-3.1185,0;11.5171,2.0359,0;6.6377,-4.625,0;7.4456,-4.0357,0;7.3364,-4.7343,0;

Duplicates CHEMBL5188980_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p7.sdf

Formula	C₃₀H₂₉N₈O
MW	517.61
InChIKey	KQGVGWAIXJGROB-AFXMYMQSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.01
logP	3.6657
PSA	112.27
MR	154.432
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	291.11408
PM7_Total_Energy_ev	-5852.14045
PM7_Electronic_Energy_ev	-60726.90753
PM7_Dipole_Debye	22.85964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.756
PM7_LUMO_Energy_ev	-3.688
PM7_COSMO_Area_square_ang	500.91
PM7_COSMO_Volue_cubic_ang	616.74
PM7_Electron_Affinity_ev	3.688
PM7_Ionization_Energy_ev	10.756
PM7_Energy_Gap_ev	7.068
PM7_Global_Hardness_ev	3.534
PM7_Global_Softness_ev	0.2829654782116582
PM7_Chemical_Potential_ev	-7.222
PM7_Electronigativity_ev	7.222
PM7_Back_Donation_Energy_ev	-0.8835
PM7_Electrophilicity_ev	7.379355404640634
OPENEYE_Name	[1-[(3~{S},5~{R})-5-(1-benzylbenzimidazol-2-yl)-1-(1~{H}-pyrrolo[2,3-b]pyridine-5-carbonyl)pyrrolidin-3-yl]imidazol-2-yl]methylammonium
SMILES	c1ccc(cc1)Cn2c3ccccc3nc2C4CC(CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7C[NH3+]
Canonical_SMILES	[NH3+]Cc1nccn1[C@H]1C[C@@H](N(C1)C(=O)c1cnc2c(c1)cc[nH]2)c1nc2c(n1Cc1ccccc1)cccc2
InChI	1/C30H28N8O/c31-16-27-32-12-13-36(27)23-15-26(38(19-23)30(39)22-14-21-10-11-33-28(21)34-17-22)29-35-24-8-4-5-9-25(24)37(29)18-20-6-2-1-3-7-20/h1-14,17,23,26H,15-16,18-19,31H2,(H,33,34)/p+1/fC30H29N8O/h31,33H/q+1
InChI_3D	1S/C30H28N8O/c31-16-27-32-12-13-36(27)23-15-26(38(19-23)30(39)22-14-21-10-11-33-28(21)34-17-22)29-35-24-8-4-5-9-25(24)37(29)18-20-6-2-1-3-7-20/h1-14,17,23,26H,15-16,18-19,31H2,(H,33,34)/p+1/t23-,26+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,14,12,15,11,25,30,13,29,26,18,16,17,28,19,20,27,23,21,22,24,38,32,34,31,33,35,36,37,39/E:(2,3)(6,7)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;;d10;d12;s10d11;s11d13;d6s7;d8;d9s19;s16;;;s17;;;s22s25;s25s26;s18;s23;s13d21;s12d23;s19d22;s14s21;s15s23s28;s20s22s29;s24s26s27;s30;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s25;s26;s26;s27;s28;s29;s29;s30;s30;s34;s38;s38;s38;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;;0,1.0058,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;.868,1.5137,0;10.1561,3.649,0;8.5626,2.7363,0;8.8019,-2.4294,0;8.7488,1.0013,0;11.1136,3.3373,0;8.2115,-1.6223,0;9.5634,2.8348,0;8.1582,1.8155,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;10.1548,2.0197,0;3.2858,.5022,0;7.2603,-2.9331,0;6.4182,1.6287,0;4.9293,-.4919,0;6.516,-.1556,0;5.0358,.5023,0;5.8445,-.8987,0;3.0029,2.2678,0;6.4524,-3.5224,0;9.7438,1.108,0;8.2138,-3.2399,0;2.6938,-.3126,0;11.1129,2.3301,0;7.2593,-1.9287,0;2.6938,1.3168,0;6.0135,.7143,0;7.0417,-4.3303,0;5.8287,2.4365,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4327,-.2506,0;-.4337,1.2545,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;.868,2.0137,0;10.0019,4.1246,0;8.269,3.141,0;9.3019,-2.4285,0;8.5458,.5444,0;11.5183,3.6309,0;8.3659,-1.1467,0;4.7747,-.9674,0;4.4404,-.3875,0;6.9206,.1382,0;6.8502,-.5275,0;4.9825,.9995,0;5.5944,-1.3317,0;3.4784,2.1133,0;2.5273,2.4224,0;6.0484,-3.8171,0;6.1577,-3.1185,0;11.5171,2.0359,0;6.6377,-4.625,0;7.4456,-4.0357,0;7.3364,-4.7343,0;
Duplicates	CHEMBL5188980_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p7.sdf