CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196852_m1_p0 (2539692)

Formula C₂₇H₂₉N₅OS

MW 471.62

InChIKey RKMDAEACAHIJFZ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.59

logP 6.1306

PSA 87.21

MR 144.234

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.94719

PM7_Total_Energy_ev -5108.96834

PM7_Electronic_Energy_ev -48668.24403

PM7_Dipole_Debye 5.42523

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.971

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 464.42

PM7_COSMO_Volue_cubic_ang 566.64

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 7.971

PM7_Energy_Gap_ev 7.331

PM7_Global_Hardness_ev 3.6655

PM7_Global_Softness_ev 0.27281407720638384

PM7_Chemical_Potential_ev -4.3055

PM7_Electronigativity_ev 4.3055

PM7_Back_Donation_Energy_ev -0.916375

PM7_Electrophilicity_ev 2.5286223230118674

OPENEYE_Name 2-[5-methoxy-1-[3-(1-piperidyl)propyl]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)CCCN6CCCCC6

Canonical_SMILES COc1ccc2c(c1)c(cn2CCCN1CCCCC1)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)/f/h29H

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)

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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.1255,8.6865,0;-3.233,7.6923,0;-2.213,9.0958,0;-2.4198,7.1014,0;-1.3999,8.5049,0;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;-1.4991,7.5047,0;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;-3.2468,9.1716,0;-3.6243,8.6522,0;-3.7133,7.8311,0;-3.4526,7.2431,0;-1.8537,9.4435,0;-2.4934,9.5098,0;-2.7802,6.7548,0;-2.1419,6.6857,0;-.9187,8.3689,0;-1.1815,8.9547,0;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;

Duplicates CHEMBL5196852_m1_p0;CHEMBL5222175_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p0.sdf

Formula	C₂₇H₂₉N₅OS
MW	471.62
InChIKey	RKMDAEACAHIJFZ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.59
logP	6.1306
PSA	87.21
MR	144.234
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.94719
PM7_Total_Energy_ev	-5108.96834
PM7_Electronic_Energy_ev	-48668.24403
PM7_Dipole_Debye	5.42523
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.971
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	464.42
PM7_COSMO_Volue_cubic_ang	566.64
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	7.971
PM7_Energy_Gap_ev	7.331
PM7_Global_Hardness_ev	3.6655
PM7_Global_Softness_ev	0.27281407720638384
PM7_Chemical_Potential_ev	-4.3055
PM7_Electronigativity_ev	4.3055
PM7_Back_Donation_Energy_ev	-0.916375
PM7_Electrophilicity_ev	2.5286223230118674
OPENEYE_Name	2-[5-methoxy-1-[3-(1-piperidyl)propyl]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)CCCN6CCCCC6
Canonical_SMILES	COc1ccc2c(c1)c(cn2CCCN1CCCCC1)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)/f/h29H
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)
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:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.1255,8.6865,0;-3.233,7.6923,0;-2.213,9.0958,0;-2.4198,7.1014,0;-1.3999,8.5049,0;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;-1.4991,7.5047,0;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;-3.2468,9.1716,0;-3.6243,8.6522,0;-3.7133,7.8311,0;-3.4526,7.2431,0;-1.8537,9.4435,0;-2.4934,9.5098,0;-2.7802,6.7548,0;-2.1419,6.6857,0;-.9187,8.3689,0;-1.1815,8.9547,0;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;
Duplicates	CHEMBL5196852_m1_p0;CHEMBL5222175_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196852_m1_p0.sdf