CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196852_m1_p7 (2539693)

Formula C₂₇H₃₀N₅OS

MW 472.63

InChIKey RKMDAEACAHIJFZ-NMSALLBYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 6.3448

PSA 88.41

MR 145.196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.29936

PM7_Total_Energy_ev -5116.4835

PM7_Electronic_Energy_ev -51265.08698

PM7_Dipole_Debye 12.83232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.683

PM7_LUMO_Energy_ev -3.273

PM7_COSMO_Area_square_ang 448.65

PM7_COSMO_Volue_cubic_ang 576.65

PM7_Electron_Affinity_ev 3.273

PM7_Ionization_Energy_ev 10.683

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -6.978

PM7_Electronigativity_ev 6.978

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 6.5711854251012145

OPENEYE_Name 2-[5-methoxy-1-(3-piperidin-1-ium-1-ylpropyl)indol-3-yl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazole

SMILES c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)OC)CCC[NH+]6CCCCC6

Canonical_SMILES COc1ccc2c(c1)c(cn2CCC[NH+]1CCCCC1)c1scc(n1)c1c[nH]c2c1cccn2

InChI 1/C27H29N5OS/c1-33-19-8-9-25-21(15-19)23(17-32(25)14-6-13-31-11-3-2-4-12-31)27-30-24(18-34-27)22-16-29-26-20(22)7-5-10-28-26/h5,7-10,15-18H,2-4,6,11-14H2,1H3,(H,28,29)/p+1/fC27H30N5OS/h29,31H/q+1

InChI_3D 1S/C27H29N5OS/c1-33-19-8-9-25-21(15-19)23(17-32(25)14-6-13-31-11-3-2-4-12-31)27-30-24(18-34-27)22-16-29-26-20(22)7-5-10-28-26/h5,7-10,15-18H,2-4,6,11-14H2,1H3,(H,28,29)/p+1

AuxInfo 1/1/N:24,19,20,21,1,25,2,4,3,6,22,23,27,26,5,7,8,9,15,10,11,12,13,16,14,17,18,28,30,29,32,31,33,34/E:(3,4)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;s19;s19;s20;s21;;;s25;s25;d6s17;s16d18;s7s17;s8s14s26;s22s23s27;s15s24;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s32;/rC:;.868,.5079,0;3.0982,6.3856,0;4.099,6.4847,0;4.2805,4.7581,0;0,-1.0058,0;3.2858,-.5036,0;1.7365,4.1462,0;3.9535,1.5723,0;1.736,0,0;3.2863,4.6497,0;2.6938,.311,0;2.6944,3.8349,0;2.6945,5.4645,0;4.6902,5.671,0;3.0028,1.262,0;1.736,-1.0071,0;3.0033,2.8839,0;-4.1111,7.8016,0;-3.5527,6.972,0;-3.677,8.7025,0;-2.5501,7.0439,0;-2.6744,8.7745,0;6.2714,4.9641,0;.1188,6.329,0;.9278,5.7411,0;-.6902,6.9168,0;.868,-1.5037,0;2.4153,2.073,0;2.6938,-1.3184,0;1.7367,5.1532,0;-2.1058,7.9456,0;5.6848,5.774,0;3.9583,2.5725,0;-.4337,.2487,0;.868,1.0079,0;2.8043,6.7901,0;4.3038,6.9409,0;4.5745,4.3537,0;-.4327,-1.2564,0;3.7858,-.5036,0;1.332,3.8524,0;4.3575,1.2777,0;-4.5164,8.0943,0;-4.4704,7.4539,0;-4.0095,6.7686,0;-3.4313,6.4869,0;-3.6261,9.1999,0;-4.1581,8.8385,0;-2.6024,6.5467,0;-2.0698,6.9051,0;-2.2188,8.9805,0;-2.7972,9.2592,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;.4127,6.7334,0;-.1751,5.9245,0;.6338,5.3366,0;1.2217,6.1456,0;-.3962,7.3213,0;-.9841,6.5123,0;2.8483,-1.7939,0;-1.7475,8.2943,0;

Duplicates CHEMBL5196852_m1_p7;CHEMBL5222175_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p7.sdf

Formula	C₂₇H₃₀N₅OS
MW	472.63
InChIKey	RKMDAEACAHIJFZ-NMSALLBYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	6.3448
PSA	88.41
MR	145.196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.29936
PM7_Total_Energy_ev	-5116.4835
PM7_Electronic_Energy_ev	-51265.08698
PM7_Dipole_Debye	12.83232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.683
PM7_LUMO_Energy_ev	-3.273
PM7_COSMO_Area_square_ang	448.65
PM7_COSMO_Volue_cubic_ang	576.65
PM7_Electron_Affinity_ev	3.273
PM7_Ionization_Energy_ev	10.683
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-6.978
PM7_Electronigativity_ev	6.978
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	6.5711854251012145
OPENEYE_Name	2-[5-methoxy-1-(3-piperidin-1-ium-1-ylpropyl)indol-3-yl]-4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazole
SMILES	c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)OC)CCC[NH+]6CCCCC6
Canonical_SMILES	COc1ccc2c(c1)c(cn2CCC[NH+]1CCCCC1)c1scc(n1)c1c[nH]c2c1cccn2
InChI	1/C27H29N5OS/c1-33-19-8-9-25-21(15-19)23(17-32(25)14-6-13-31-11-3-2-4-12-31)27-30-24(18-34-27)22-16-29-26-20(22)7-5-10-28-26/h5,7-10,15-18H,2-4,6,11-14H2,1H3,(H,28,29)/p+1/fC27H30N5OS/h29,31H/q+1
InChI_3D	1S/C27H29N5OS/c1-33-19-8-9-25-21(15-19)23(17-32(25)14-6-13-31-11-3-2-4-12-31)27-30-24(18-34-27)22-16-29-26-20(22)7-5-10-28-26/h5,7-10,15-18H,2-4,6,11-14H2,1H3,(H,28,29)/p+1
AuxInfo	1/1/N:24,19,20,21,1,25,2,4,3,6,22,23,27,26,5,7,8,9,15,10,11,12,13,16,14,17,18,28,30,29,32,31,33,34/E:(3,4)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;s19;s19;s20;s21;;;s25;s25;d6s17;s16d18;s7s17;s8s14s26;s22s23s27;s15s24;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s32;/rC:;.868,.5079,0;3.0982,6.3856,0;4.099,6.4847,0;4.2805,4.7581,0;0,-1.0058,0;3.2858,-.5036,0;1.7365,4.1462,0;3.9535,1.5723,0;1.736,0,0;3.2863,4.6497,0;2.6938,.311,0;2.6944,3.8349,0;2.6945,5.4645,0;4.6902,5.671,0;3.0028,1.262,0;1.736,-1.0071,0;3.0033,2.8839,0;-4.1111,7.8016,0;-3.5527,6.972,0;-3.677,8.7025,0;-2.5501,7.0439,0;-2.6744,8.7745,0;6.2714,4.9641,0;.1188,6.329,0;.9278,5.7411,0;-.6902,6.9168,0;.868,-1.5037,0;2.4153,2.073,0;2.6938,-1.3184,0;1.7367,5.1532,0;-2.1058,7.9456,0;5.6848,5.774,0;3.9583,2.5725,0;-.4337,.2487,0;.868,1.0079,0;2.8043,6.7901,0;4.3038,6.9409,0;4.5745,4.3537,0;-.4327,-1.2564,0;3.7858,-.5036,0;1.332,3.8524,0;4.3575,1.2777,0;-4.5164,8.0943,0;-4.4704,7.4539,0;-4.0095,6.7686,0;-3.4313,6.4869,0;-3.6261,9.1999,0;-4.1581,8.8385,0;-2.6024,6.5467,0;-2.0698,6.9051,0;-2.2188,8.9805,0;-2.7972,9.2592,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;.4127,6.7334,0;-.1751,5.9245,0;.6338,5.3366,0;1.2217,6.1456,0;-.3962,7.3213,0;-.9841,6.5123,0;2.8483,-1.7939,0;-1.7475,8.2943,0;
Duplicates	CHEMBL5196852_m1_p7;CHEMBL5222175_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p7.sdf