CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188980_p0 (2530994)

Formula C₃₀H₂₈N₈O

MW 516.6

InChIKey KQGVGWAIXJGROB-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 7

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.01

logP 5.0828

PSA 110.65

MR 153.175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.13958

PM7_Total_Energy_ev -5845.07869

PM7_Electronic_Energy_ev -60009.08194

PM7_Dipole_Debye 1.26856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 497.97

PM7_COSMO_Volue_cubic_ang 610.58

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 2.7822877232414043

OPENEYE_Name [(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-(1-benzylbenzimidazol-2-yl)pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone

SMILES c1ccc(cc1)Cn2c3ccccc3nc2C4CC(CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7CN

Canonical_SMILES NCc1nccn1[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)/f/h33H

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)/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.6445,-4.1118,0;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;6.1577,-3.1185,0;6.747,-3.9264,0;11.5171,2.0359,0;5.1873,-3.9093,0;5.6977,-4.6089,0;

Duplicates CHEMBL5188980_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p0.sdf

Formula	C₃₀H₂₈N₈O
MW	516.6
InChIKey	KQGVGWAIXJGROB-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	7
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.01
logP	5.0828
PSA	110.65
MR	153.175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.13958
PM7_Total_Energy_ev	-5845.07869
PM7_Electronic_Energy_ev	-60009.08194
PM7_Dipole_Debye	1.26856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	497.97
PM7_COSMO_Volue_cubic_ang	610.58
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	2.7822877232414043
OPENEYE_Name	[(2~{R},4~{S})-4-[2-(aminomethyl)imidazol-1-yl]-2-(1-benzylbenzimidazol-2-yl)pyrrolidin-1-yl]-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methanone
SMILES	c1ccc(cc1)Cn2c3ccccc3nc2C4CC(CN4C(=O)c5cc6cc[nH]c6nc5)n7ccnc7CN
Canonical_SMILES	NCc1nccn1[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)/f/h33H
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)/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:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;5.6445,-4.1118,0;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;6.1577,-3.1185,0;6.747,-3.9264,0;11.5171,2.0359,0;5.1873,-3.9093,0;5.6977,-4.6089,0;
Duplicates	CHEMBL5188980_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188980_p0.sdf