CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194669_p0 (2537301)

Formula C₃₁H₃₈N₈O₄S

MW 618.75

InChIKey AYPOFBCPZVCFFN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 8

Number_Bonds 89

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.64

logP 4.6344

PSA 148.47

MR 178.789

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.54492

PM7_Total_Energy_ev -7164.95283

PM7_Electronic_Energy_ev -75991.56195

PM7_Dipole_Debye 5.48023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.384

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 575.51

PM7_COSMO_Volue_cubic_ang 714.53

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 8.384

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -4.54

PM7_Electronigativity_ev 4.54

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 2.681009365244537

OPENEYE_Name [(1~{R},2~{R},4~{S})-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-[(2~{S})-1,1-dioxo-1,2,5-thiadiazepan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone

SMILES c1cc(nc2c1cc(n2CC3CC3)c4c(n5c(n4)cc(cc5OC)C(=O)N6C7CCC6C(C7)N)C)N8CCNCCS8(=O)=O

Canonical_SMILES COc1cc(cc2n1c(C)c(n2)c1cc2c(n1CC1CC1)nc(cc2)N1CCNCCS1(=O)=O)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C2)N

InChI 1/C31H38N8O4S/c1-18-29(34-27-14-21(15-28(43-2)38(18)27)31(40)39-22-6-7-24(39)23(32)16-22)25-13-20-5-8-26(35-30(20)36(25)17-19-3-4-19)37-11-9-33-10-12-44(37,41)42/h5,8,13-15,19,22-24,33H,3-4,6-7,9-12,16-17,32H2,1-2H3

InChI_3D 1S/C31H38N8O4S/c1-18-29(34-27-14-21(15-28(43-2)38(18)27)31(40)39-22-6-7-24(39)23(32)16-22)25-13-20-5-8-26(35-30(20)36(25)17-19-3-4-19)37-11-9-33-10-12-44(37,41)42/h5,8,13-15,19,22-24,33H,3-4,6-7,9-12,16-17,32H2,1-2H3/t22-,23+,24+/m0/s1

AuxInfo 1/0/N:29,30,16,17,1,18,19,2,21,23,22,24,3,11,12,20,31,7,25,4,13,26,28,27,6,9,10,14,5,8,15,39,36,32,33,34,37,35,38,40,41,42,43,44/E:(3,4)(41,42)/CRV:44.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1s3;;d3s5;d5;d4;s2;;s10;;d11s12;d12;s13;;s16;;s18;;;s21;;s23;s16s17;s18s20;s19;s20s27;s7;;s25;s5d10;s8d9;s6s8s31;s7s10s14;s21s23;s9s22;s15s26s27;s28;d15;;;s14s30;s24s37d41d42;s1;s2;s3;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s36;s39;s39;/rC:.868,.5079,0;;2.6938,.311,0;1.736,0,0;4.2858,-.5035,0;3.2858,-.5036,0;4.8777,.3111,0;1.736,-1.0071,0;0,-1.0058,0;5.8357,-1.0069,0;6.7037,-1.5034,0;7.5715,.0004,0;7.5717,-1.0054,0;6.7035,.5082,0;8.437,-1.5065,0;2.6592,-4.4048,0;3.507,-4.9351,0;8.9345,-2.8102,0;7.9165,-2.8081,0;8.9308,-4.5674,0;-2.6594,-1.2421,0;-1.6989,-.9419,0;-2.5191,-3.0497,0;-1.5262,-3.1917,0;3.5435,-3.9338,0;9.4365,-3.6751,0;7.4005,-3.6856,0;7.9128,-4.5653,0;4.5685,1.2621,0;7.5693,2.0083,0;3.0028,-2.2695,0;4.8779,-1.3183,0;.868,-1.5037,0;2.6938,-1.3184,0;5.8355,.0002,0;-3.0209,-2.1808,0;-.8653,-1.507,0;8.4348,-3.2565,0;8.2165,-6.2887,0;9.3037,-1.0076,0;.1648,-2.2082,0;-.2883,-3.369,0;6.7034,1.5082,0;-.7904,-2.5042,0;.868,1.0079,0;-.4337,.2487,0;2.8483,.7865,0;6.7041,-2.0034,0;8.0053,.2492,0;2.3246,-4.7764,0;2.3512,-4.0109,0;3.996,-5.0396,0;3.3193,-5.3985,0;8.848,-2.3178,0;9.4042,-2.6388,0;7.4477,-2.6342,0;8.0054,-2.316,0;9.4015,-4.7362,0;8.8446,-5.0599,0;-3.1542,-1.1703,0;-2.6991,-.7437,0;-1.9503,-.5097,0;-1.3334,-.6007,0;-2.4792,-3.5481,0;-2.9965,-3.1983,0;-1.1117,-3.4714,0;-1.706,-3.6583,0;4.0387,-3.8646,0;9.9365,-3.6725,0;6.9005,-3.6845,0;7.4433,-4.7371,0;5.044,1.4167,0;4.093,1.1076,0;4.414,1.7376,0;7.8194,1.5754,0;7.3193,2.4413,0;8.0023,2.2584,0;2.5272,-2.424,0;3.4783,-2.115,0;-3.5193,-2.2197,0;8.6863,-6.4598,0;7.8334,-6.6101,0;

Duplicates CHEMBL5194669_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p0.sdf

Formula	C₃₁H₃₈N₈O₄S
MW	618.75
InChIKey	AYPOFBCPZVCFFN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	8
Number_Bonds	89
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.64
logP	4.6344
PSA	148.47
MR	178.789
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.54492
PM7_Total_Energy_ev	-7164.95283
PM7_Electronic_Energy_ev	-75991.56195
PM7_Dipole_Debye	5.48023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.384
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	575.51
PM7_COSMO_Volue_cubic_ang	714.53
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	8.384
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-4.54
PM7_Electronigativity_ev	4.54
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	2.681009365244537
OPENEYE_Name	[(1~{R},2~{R},4~{S})-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[2-[1-(cyclopropylmethyl)-6-[(2~{S})-1,1-dioxo-1,2,5-thiadiazepan-2-yl]pyrrolo[2,3-b]pyridin-2-yl]-5-methoxy-3-methyl-imidazo[1,2-a]pyridin-7-yl]methanone
SMILES	c1cc(nc2c1cc(n2CC3CC3)c4c(n5c(n4)cc(cc5OC)C(=O)N6C7CCC6C(C7)N)C)N8CCNCCS8(=O)=O
Canonical_SMILES	COc1cc(cc2n1c(C)c(n2)c1cc2c(n1CC1CC1)nc(cc2)N1CCNCCS1(=O)=O)C(=O)N1[C@H]2CC[C@@H]1[C@@H](C2)N
InChI	1/C31H38N8O4S/c1-18-29(34-27-14-21(15-28(43-2)38(18)27)31(40)39-22-6-7-24(39)23(32)16-22)25-13-20-5-8-26(35-30(20)36(25)17-19-3-4-19)37-11-9-33-10-12-44(37,41)42/h5,8,13-15,19,22-24,33H,3-4,6-7,9-12,16-17,32H2,1-2H3
InChI_3D	1S/C31H38N8O4S/c1-18-29(34-27-14-21(15-28(43-2)38(18)27)31(40)39-22-6-7-24(39)23(32)16-22)25-13-20-5-8-26(35-30(20)36(25)17-19-3-4-19)37-11-9-33-10-12-44(37,41)42/h5,8,13-15,19,22-24,33H,3-4,6-7,9-12,16-17,32H2,1-2H3/t22-,23+,24+/m0/s1
AuxInfo	1/0/N:29,30,16,17,1,18,19,2,21,23,22,24,3,11,12,20,31,7,25,4,13,26,28,27,6,9,10,14,5,8,15,39,36,32,33,34,37,35,38,40,41,42,43,44/E:(3,4)(41,42)/CRV:44.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1s3;;d3s5;d5;d4;s2;;s10;;d11s12;d12;s13;;s16;;s18;;;s21;;s23;s16s17;s18s20;s19;s20s27;s7;;s25;s5d10;s8d9;s6s8s31;s7s10s14;s21s23;s9s22;s15s26s27;s28;d15;;;s14s30;s24s37d41d42;s1;s2;s3;s11;s12;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s36;s39;s39;/rC:.868,.5079,0;;2.6938,.311,0;1.736,0,0;4.2858,-.5035,0;3.2858,-.5036,0;4.8777,.3111,0;1.736,-1.0071,0;0,-1.0058,0;5.8357,-1.0069,0;6.7037,-1.5034,0;7.5715,.0004,0;7.5717,-1.0054,0;6.7035,.5082,0;8.437,-1.5065,0;2.6592,-4.4048,0;3.507,-4.9351,0;8.9345,-2.8102,0;7.9165,-2.8081,0;8.9308,-4.5674,0;-2.6594,-1.2421,0;-1.6989,-.9419,0;-2.5191,-3.0497,0;-1.5262,-3.1917,0;3.5435,-3.9338,0;9.4365,-3.6751,0;7.4005,-3.6856,0;7.9128,-4.5653,0;4.5685,1.2621,0;7.5693,2.0083,0;3.0028,-2.2695,0;4.8779,-1.3183,0;.868,-1.5037,0;2.6938,-1.3184,0;5.8355,.0002,0;-3.0209,-2.1808,0;-.8653,-1.507,0;8.4348,-3.2565,0;8.2165,-6.2887,0;9.3037,-1.0076,0;.1648,-2.2082,0;-.2883,-3.369,0;6.7034,1.5082,0;-.7904,-2.5042,0;.868,1.0079,0;-.4337,.2487,0;2.8483,.7865,0;6.7041,-2.0034,0;8.0053,.2492,0;2.3246,-4.7764,0;2.3512,-4.0109,0;3.996,-5.0396,0;3.3193,-5.3985,0;8.848,-2.3178,0;9.4042,-2.6388,0;7.4477,-2.6342,0;8.0054,-2.316,0;9.4015,-4.7362,0;8.8446,-5.0599,0;-3.1542,-1.1703,0;-2.6991,-.7437,0;-1.9503,-.5097,0;-1.3334,-.6007,0;-2.4792,-3.5481,0;-2.9965,-3.1983,0;-1.1117,-3.4714,0;-1.706,-3.6583,0;4.0387,-3.8646,0;9.9365,-3.6725,0;6.9005,-3.6845,0;7.4433,-4.7371,0;5.044,1.4167,0;4.093,1.1076,0;4.414,1.7376,0;7.8194,1.5754,0;7.3193,2.4413,0;8.0023,2.2584,0;2.5272,-2.424,0;3.4783,-2.115,0;-3.5193,-2.2197,0;8.6863,-6.4598,0;7.8334,-6.6101,0;
Duplicates	CHEMBL5194669_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p0.sdf