CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194669_p7 (2537302)

Formula C₃₁H₃₉N₈O₄S

MW 619.76

InChIKey AYPOFBCPZVCFFN-DYCCMMJRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 8

Number_Bonds 90

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.64

logP 3.2173

PSA 150.09

MR 180.046

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.57047

PM7_Total_Energy_ev -7171.68879

PM7_Electronic_Energy_ev -76647.65611

PM7_Dipole_Debye 46.36867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.782

PM7_LUMO_Energy_ev -3.793

PM7_COSMO_Area_square_ang 580.18

PM7_COSMO_Volue_cubic_ang 715.41

PM7_Electron_Affinity_ev 3.793

PM7_Ionization_Energy_ev 9.782

PM7_Energy_Gap_ev 5.989

PM7_Global_Hardness_ev 2.9945

PM7_Global_Softness_ev 0.33394556687259974

PM7_Chemical_Potential_ev -6.7875

PM7_Electronigativity_ev 6.7875

PM7_Back_Donation_Energy_ev -0.748625

PM7_Electrophilicity_ev 7.692462222407747

OPENEYE_Name [(1~{R},2~{R},4~{S})-7-[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]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]ammonium

SMILES c1cc(nc2c1cc(n2CC3CC3)c4c(n5c(n4)cc(cc5OC)C(=O)N6C7CCC6C(C7)[NH3+])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)[NH3+]

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/p+1/fC31H39N8O4S/h32H/q+1

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/p+1/t22-,23+,24+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:44.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;9.3174,-.4238,0;9.8245,-1.3064,0;10.841,.4516,0;-2.6594,-1.2421,0;-1.6989,-.9419,0;-2.5191,-3.0497,0;-1.5262,-3.1917,0;3.5435,-3.9338,0;9.8154,.4434,0;10.8425,-1.3146,0;11.3481,-.4311,0;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;9.9537,-.6334,0;12.6908,-1.5535,0;8.4358,-2.5065,0;.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;8.9341,-.7449,0;8.9341,-.1027,0;9.9084,-1.7994,0;9.354,-1.4755,0;10.7519,.9436,0;11.3106,.6232,0;-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;9.5632,.8751,0;11.0916,-1.7481,0;11.7312,-.1097,0;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;13.0115,-1.1699,0;12.3701,-1.9371,0;13.0744,-1.8742,0;

Duplicates CHEMBL5194669_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p7.sdf

Formula	C₃₁H₃₉N₈O₄S
MW	619.76
InChIKey	AYPOFBCPZVCFFN-DYCCMMJRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	8
Number_Bonds	90
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.64
logP	3.2173
PSA	150.09
MR	180.046
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.57047
PM7_Total_Energy_ev	-7171.68879
PM7_Electronic_Energy_ev	-76647.65611
PM7_Dipole_Debye	46.36867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.782
PM7_LUMO_Energy_ev	-3.793
PM7_COSMO_Area_square_ang	580.18
PM7_COSMO_Volue_cubic_ang	715.41
PM7_Electron_Affinity_ev	3.793
PM7_Ionization_Energy_ev	9.782
PM7_Energy_Gap_ev	5.989
PM7_Global_Hardness_ev	2.9945
PM7_Global_Softness_ev	0.33394556687259974
PM7_Chemical_Potential_ev	-6.7875
PM7_Electronigativity_ev	6.7875
PM7_Back_Donation_Energy_ev	-0.748625
PM7_Electrophilicity_ev	7.692462222407747
OPENEYE_Name	[(1~{R},2~{R},4~{S})-7-[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]pyridine-7-carbonyl]-7-azabicyclo[2.2.1]heptan-2-yl]ammonium
SMILES	c1cc(nc2c1cc(n2CC3CC3)c4c(n5c(n4)cc(cc5OC)C(=O)N6C7CCC6C(C7)[NH3+])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)[NH3+]
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/p+1/fC31H39N8O4S/h32H/q+1
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/p+1/t22-,23+,24+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:44.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;9.3174,-.4238,0;9.8245,-1.3064,0;10.841,.4516,0;-2.6594,-1.2421,0;-1.6989,-.9419,0;-2.5191,-3.0497,0;-1.5262,-3.1917,0;3.5435,-3.9338,0;9.8154,.4434,0;10.8425,-1.3146,0;11.3481,-.4311,0;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;9.9537,-.6334,0;12.6908,-1.5535,0;8.4358,-2.5065,0;.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;8.9341,-.7449,0;8.9341,-.1027,0;9.9084,-1.7994,0;9.354,-1.4755,0;10.7519,.9436,0;11.3106,.6232,0;-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;9.5632,.8751,0;11.0916,-1.7481,0;11.7312,-.1097,0;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;13.0115,-1.1699,0;12.3701,-1.9371,0;13.0744,-1.8742,0;
Duplicates	CHEMBL5194669_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194669_p7.sdf