CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190956_m1_p7 (2533219)

Formula C₂₇H₃₀N₅OS

MW 472.63

InChIKey XWAQHHKSZPTYMQ-CENJJCECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 5.9651

PSA 77.55

MR 145.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 241.86609

PM7_Total_Energy_ev -5115.84069

PM7_Electronic_Energy_ev -47888.18931

PM7_Dipole_Debye 29.56513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.815

PM7_LUMO_Energy_ev -3.969

PM7_COSMO_Area_square_ang 481.96

PM7_COSMO_Volue_cubic_ang 567.07

PM7_Electron_Affinity_ev 3.969

PM7_Ionization_Energy_ev 9.815

PM7_Energy_Gap_ev 5.846

PM7_Global_Hardness_ev 2.923

PM7_Global_Softness_ev 0.3421142661648991

PM7_Chemical_Potential_ev -6.892

PM7_Electronigativity_ev 6.892

PM7_Back_Donation_Energy_ev -0.73075

PM7_Electrophilicity_ev 8.125156346219637

OPENEYE_Name 2-[5-methoxy-1-(2-piperidin-1-ium-1-ylethyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)thiazole

SMILES c1cc2c(cn(c2nc1)C)c3csc(n3)c4cn(c5c4cc(cc5)OC)CC[NH+]6CCCCC6

Canonical_SMILES COc1ccc2c(c1)c(cn2CC[NH+]1CCCCC1)c1scc(n1)c1cn(c2c1cccn2)C

InChI 1/C27H29N5OS/c1-30-16-22(20-7-6-10-28-26(20)30)24-18-34-27(29-24)23-17-32(14-13-31-11-4-3-5-12-31)25-9-8-19(33-2)15-21(23)25/h6-10,15-18H,3-5,11-14H2,1-2H3/p+1/fC27H30N5OS/h31H/q+1

InChI_3D 1S/C27H29N5OS/c1-30-16-22(20-7-6-10-28-26(20)30)24-18-34-27(29-24)23-17-32(14-13-31-11-4-3-5-12-31)25-9-8-19(33-2)15-21(23)25/h6-10,15-18H,3-5,11-14H2,1-2H3/p+1

AuxInfo 1/1/N:24,25,19,20,21,1,2,4,3,6,22,23,27,26,5,8,7,9,15,10,11,13,12,16,14,17,18,28,29,31,32,30,33,34/E:(4,5)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s11;d8s10;s3d11;s4d5;d9s13;d10;s12;;s19;s19;s20;s21;;;;s26;d6s17;s16d18;s7s14s26;s8s17s24;s22s23s27;s15s25;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;s25;s26;s26;s27;s27;s32;/rC:;.868,.5079,0;3.0982,6.3856,0;4.099,6.4847,0;4.2805,4.7581,0;0,-1.0058,0;1.7365,4.1462,0;3.2858,-.5036,0;3.9535,1.5723,0;1.736,0,0;3.2863,4.6497,0;2.6944,3.8349,0;2.6938,.311,0;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;-3.3021,7.2137,0;-2.7438,6.3841,0;-2.868,8.1146,0;-1.7411,6.4561,0;-1.8654,8.1866,0;3.0028,-2.2695,0;6.2714,4.9641,0;.9278,5.7411,0;.1188,6.329,0;.868,-1.5037,0;2.4153,2.073,0;1.7367,5.1532,0;2.6938,-1.3184,0;-1.2969,7.3577,0;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;1.332,3.8524,0;3.7858,-.5036,0;4.3575,1.2777,0;-3.7075,7.5065,0;-3.6615,6.8661,0;-3.2005,6.1807,0;-2.6224,5.8991,0;-2.8172,8.612,0;-3.3492,8.2506,0;-1.7934,5.9588,0;-1.2608,6.3173,0;-1.4098,8.3926,0;-1.9882,8.6713,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;.6338,5.3366,0;1.2217,6.1456,0;.4127,6.7334,0;-.1751,5.9245,0;-.9385,7.7064,0;

Duplicates CHEMBL5190956_m1_p7;CHEMBL5222364_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190956_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190956_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190956_m1_p7.sdf

Formula	C₂₇H₃₀N₅OS
MW	472.63
InChIKey	XWAQHHKSZPTYMQ-CENJJCECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	5.9651
PSA	77.55
MR	145.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	241.86609
PM7_Total_Energy_ev	-5115.84069
PM7_Electronic_Energy_ev	-47888.18931
PM7_Dipole_Debye	29.56513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.815
PM7_LUMO_Energy_ev	-3.969
PM7_COSMO_Area_square_ang	481.96
PM7_COSMO_Volue_cubic_ang	567.07
PM7_Electron_Affinity_ev	3.969
PM7_Ionization_Energy_ev	9.815
PM7_Energy_Gap_ev	5.846
PM7_Global_Hardness_ev	2.923
PM7_Global_Softness_ev	0.3421142661648991
PM7_Chemical_Potential_ev	-6.892
PM7_Electronigativity_ev	6.892
PM7_Back_Donation_Energy_ev	-0.73075
PM7_Electrophilicity_ev	8.125156346219637
OPENEYE_Name	2-[5-methoxy-1-(2-piperidin-1-ium-1-ylethyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)thiazole
SMILES	c1cc2c(cn(c2nc1)C)c3csc(n3)c4cn(c5c4cc(cc5)OC)CC[NH+]6CCCCC6
Canonical_SMILES	COc1ccc2c(c1)c(cn2CC[NH+]1CCCCC1)c1scc(n1)c1cn(c2c1cccn2)C
InChI	1/C27H29N5OS/c1-30-16-22(20-7-6-10-28-26(20)30)24-18-34-27(29-24)23-17-32(14-13-31-11-4-3-5-12-31)25-9-8-19(33-2)15-21(23)25/h6-10,15-18H,3-5,11-14H2,1-2H3/p+1/fC27H30N5OS/h31H/q+1
InChI_3D	1S/C27H29N5OS/c1-30-16-22(20-7-6-10-28-26(20)30)24-18-34-27(29-24)23-17-32(14-13-31-11-4-3-5-12-31)25-9-8-19(33-2)15-21(23)25/h6-10,15-18H,3-5,11-14H2,1-2H3/p+1
AuxInfo	1/1/N:24,25,19,20,21,1,2,4,3,6,22,23,27,26,5,8,7,9,15,10,11,13,12,16,14,17,18,28,29,31,32,30,33,34/E:(4,5)(11,12)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s11;d8s10;s3d11;s4d5;d9s13;d10;s12;;s19;s19;s20;s21;;;;s26;d6s17;s16d18;s7s14s26;s8s17s24;s22s23s27;s15s25;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;s25;s26;s26;s27;s27;s32;/rC:;.868,.5079,0;3.0982,6.3856,0;4.099,6.4847,0;4.2805,4.7581,0;0,-1.0058,0;1.7365,4.1462,0;3.2858,-.5036,0;3.9535,1.5723,0;1.736,0,0;3.2863,4.6497,0;2.6944,3.8349,0;2.6938,.311,0;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;-3.3021,7.2137,0;-2.7438,6.3841,0;-2.868,8.1146,0;-1.7411,6.4561,0;-1.8654,8.1866,0;3.0028,-2.2695,0;6.2714,4.9641,0;.9278,5.7411,0;.1188,6.329,0;.868,-1.5037,0;2.4153,2.073,0;1.7367,5.1532,0;2.6938,-1.3184,0;-1.2969,7.3577,0;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;1.332,3.8524,0;3.7858,-.5036,0;4.3575,1.2777,0;-3.7075,7.5065,0;-3.6615,6.8661,0;-3.2005,6.1807,0;-2.6224,5.8991,0;-2.8172,8.612,0;-3.3492,8.2506,0;-1.7934,5.9588,0;-1.2608,6.3173,0;-1.4098,8.3926,0;-1.9882,8.6713,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;.6338,5.3366,0;1.2217,6.1456,0;.4127,6.7334,0;-.1751,5.9245,0;-.9385,7.7064,0;
Duplicates	CHEMBL5190956_m1_p7;CHEMBL5222364_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190956_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190956_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190956_m1_p7.sdf