CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191411_p0 (2533728)

Formula C₂₇H₃₉N₇O₃

MW 509.65

InChIKey RFGUNGMQLCSOBC-KTIFOPKTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.05

logP 3.623

PSA 141.04

MR 145.02

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.73045

PM7_Total_Energy_ev -6031.47382

PM7_Electronic_Energy_ev -63105.64082

PM7_Dipole_Debye 5.34212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 489.67

PM7_COSMO_Volue_cubic_ang 646.03

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 2.557391154175327

OPENEYE_Name 1-[3-[[(1~{R},2~{R},3~{S},4~{S})-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-cyclopentyl]methyl-methyl-amino]propyl]-3-(4-~{tert}-butylphenyl)urea

SMILES c1cc(ccc1C(C)(C)C)NC(=O)NCCCN(C)CC2CC(C(C2O)O)c3ccc4n3ncnc4N

Canonical_SMILES CN(C[C@H]1C[C@H]([C@@H]([C@@H]1O)O)c1ccc2n1ncnc2N)CCCNC(=O)Nc1ccc(cc1)C(C)(C)C

InChI 1/C27H39N7O3/c1-27(2,3)18-6-8-19(9-7-18)32-26(37)29-12-5-13-33(4)15-17-14-20(24(36)23(17)35)21-10-11-22-25(28)30-16-31-34(21)22/h6-11,16-17,20,23-24,35-36H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/f/h29,32H,28H2

InChI_3D 1S/C27H39N7O3/c1-27(2,3)18-6-8-19(9-7-18)32-26(37)29-12-5-13-33(4)15-17-14-20(24(36)23(17)35)21-10-11-22-25(28)30-16-31-34(21)22/h6-11,16-17,20,23-24,35-36H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/t17-,20+,23-,24+/m1/s1

AuxInfo 1/1/N:19,20,21,22,24,1,2,3,4,6,5,25,26,14,23,11,16,7,8,15,10,9,18,17,12,13,27,31,33,29,28,32,34,30,37,36,35/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;;;s10s14;s14;s15;s16s17;;;;;s16;;s24;s24;s7s19s20s21;d11;s11d12;s9s10s28;s12;s8s13;s13s25;s22s23s26;d13;s17;s18;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s33;s36;s37;/rC:10.2485,1.385,0;8.523,1.5663,0;10.1435,.3853,0;8.418,.5666,0;2.6938,1.3168,0;3.2858,.5022,0;9.4377,1.9704,0;9.2277,-.029,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;8.2097,-1.4303,0;3.5024,-2.1318,0;3.0028,-1.2637,0;2.8331,-2.8766,0;2.0204,-1.4731,0;1.9202,-2.4683,0;10.5367,2.8605,0;8.5476,3.0694,0;9.6466,3.9595,0;4.3467,-5.0466,0;3.6421,-3.4643,0;6.2782,-3.2384,0;7.1917,-2.8316,0;5.3647,-3.6452,0;9.5421,2.965,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;9.1232,-1.0235,0;8.1053,-2.4248,0;4.4512,-4.0521,0;7.4007,-.8426,0;.2704,-1.4785,0;1.38,-4.1328,0;10.7049,1.5891,0;8.1189,1.8607,0;10.5489,.0927,0;7.9606,.3645,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;3.9071,-1.8381,0;3.8371,-2.5033,0;3.4597,-1.0606,0;2.5827,-3.3094,0;1.9672,-.9759,0;1.4309,-2.3655,0;10.4844,2.3632,0;10.5889,3.3578,0;11.0339,2.8083,0;8.5998,3.5667,0;8.4954,2.5722,0;8.0503,3.1216,0;10.1439,3.9073,0;9.1493,4.0117,0;9.6988,4.4568,0;4.844,-5.0988,0;3.8495,-4.9944,0;4.2945,-5.5438,0;3.936,-3.0598,0;3.3483,-3.8689,0;6.4816,-3.6952,0;6.0748,-2.7817,0;7.3952,-3.2884,0;6.9883,-2.3749,0;5.5681,-4.102,0;5.1613,-3.1885,0;.435,2.7637,0;1.301,2.7637,0;9.5278,-1.3174,0;8.5098,-2.7187,0;.0218,-1.9123,0;.8909,-4.237,0;

Duplicates CHEMBL5191411_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p0.sdf

Formula	C₂₇H₃₉N₇O₃
MW	509.65
InChIKey	RFGUNGMQLCSOBC-KTIFOPKTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.05
logP	3.623
PSA	141.04
MR	145.02
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.73045
PM7_Total_Energy_ev	-6031.47382
PM7_Electronic_Energy_ev	-63105.64082
PM7_Dipole_Debye	5.34212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	489.67
PM7_COSMO_Volue_cubic_ang	646.03
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	2.557391154175327
OPENEYE_Name	1-[3-[[(1~{R},2~{R},3~{S},4~{S})-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,3-dihydroxy-cyclopentyl]methyl-methyl-amino]propyl]-3-(4-~{tert}-butylphenyl)urea
SMILES	c1cc(ccc1C(C)(C)C)NC(=O)NCCCN(C)CC2CC(C(C2O)O)c3ccc4n3ncnc4N
Canonical_SMILES	CN(C[C@H]1C[C@H]([C@@H]([C@@H]1O)O)c1ccc2n1ncnc2N)CCCNC(=O)Nc1ccc(cc1)C(C)(C)C
InChI	1/C27H39N7O3/c1-27(2,3)18-6-8-19(9-7-18)32-26(37)29-12-5-13-33(4)15-17-14-20(24(36)23(17)35)21-10-11-22-25(28)30-16-31-34(21)22/h6-11,16-17,20,23-24,35-36H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/f/h29,32H,28H2
InChI_3D	1S/C27H39N7O3/c1-27(2,3)18-6-8-19(9-7-18)32-26(37)29-12-5-13-33(4)15-17-14-20(24(36)23(17)35)21-10-11-22-25(28)30-16-31-34(21)22/h6-11,16-17,20,23-24,35-36H,5,12-15H2,1-4H3,(H2,28,30,31)(H2,29,32,37)/t17-,20+,23-,24+/m1/s1
AuxInfo	1/1/N:19,20,21,22,24,1,2,3,4,6,5,25,26,14,23,11,16,7,8,15,10,9,18,17,12,13,27,31,33,29,28,32,34,30,37,36,35/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;;s9;;;s10s14;s14;s15;s16s17;;;;;s16;;s24;s24;s7s19s20s21;d11;s11d12;s9s10s28;s12;s8s13;s13s25;s22s23s26;d13;s17;s18;s1;s2;s3;s4;s5;s6;s11;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;s31;s32;s33;s36;s37;/rC:10.2485,1.385,0;8.523,1.5663,0;10.1435,.3853,0;8.418,.5666,0;2.6938,1.3168,0;3.2858,.5022,0;9.4377,1.9704,0;9.2277,-.029,0;1.736,1.0058,0;2.6938,-.3126,0;;.868,1.5137,0;8.2097,-1.4303,0;3.5024,-2.1318,0;3.0028,-1.2637,0;2.8331,-2.8766,0;2.0204,-1.4731,0;1.9202,-2.4683,0;10.5367,2.8605,0;8.5476,3.0694,0;9.6466,3.9595,0;4.3467,-5.0466,0;3.6421,-3.4643,0;6.2782,-3.2384,0;7.1917,-2.8316,0;5.3647,-3.6452,0;9.5421,2.965,0;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;.868,2.5137,0;9.1232,-1.0235,0;8.1053,-2.4248,0;4.4512,-4.0521,0;7.4007,-.8426,0;.2704,-1.4785,0;1.38,-4.1328,0;10.7049,1.5891,0;8.1189,1.8607,0;10.5489,.0927,0;7.9606,.3645,0;2.8483,1.7923,0;3.7858,.5022,0;-.4327,-.2506,0;3.9071,-1.8381,0;3.8371,-2.5033,0;3.4597,-1.0606,0;2.5827,-3.3094,0;1.9672,-.9759,0;1.4309,-2.3655,0;10.4844,2.3632,0;10.5889,3.3578,0;11.0339,2.8083,0;8.5998,3.5667,0;8.4954,2.5722,0;8.0503,3.1216,0;10.1439,3.9073,0;9.1493,4.0117,0;9.6988,4.4568,0;4.844,-5.0988,0;3.8495,-4.9944,0;4.2945,-5.5438,0;3.936,-3.0598,0;3.3483,-3.8689,0;6.4816,-3.6952,0;6.0748,-2.7817,0;7.3952,-3.2884,0;6.9883,-2.3749,0;5.5681,-4.102,0;5.1613,-3.1885,0;.435,2.7637,0;1.301,2.7637,0;9.5278,-1.3174,0;8.5098,-2.7187,0;.0218,-1.9123,0;.8909,-4.237,0;
Duplicates	CHEMBL5191411_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191411_p0.sdf