CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192073_m1_p7 (2534441)

Formula C₂₇H₃₀N₅O₂S

MW 488.63

InChIKey YMVMKSJHKSHGNH-VKTHOLQUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 5.5812

PSA 97.64

MR 146.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 209.00152

PM7_Total_Energy_ev -5410.80714

PM7_Electronic_Energy_ev -49348.30015

PM7_Dipole_Debye 35.1938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.674

PM7_LUMO_Energy_ev -4.241

PM7_COSMO_Area_square_ang 498.37

PM7_COSMO_Volue_cubic_ang 580.38

PM7_Electron_Affinity_ev 4.241

PM7_Ionization_Energy_ev 9.674

PM7_Energy_Gap_ev 5.433

PM7_Global_Hardness_ev 2.7165

PM7_Global_Softness_ev 0.36812074360390207

PM7_Chemical_Potential_ev -6.9575

PM7_Electronigativity_ev 6.9575

PM7_Back_Donation_Energy_ev -0.679125

PM7_Electrophilicity_ev 8.909774756120008

OPENEYE_Name 4-[4-[5-methoxy-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]butyl]morpholin-4-ium

SMILES c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)OC)CCCC[NH+]6CCOCC6

Canonical_SMILES COc1ccc2c(c1)c(cn2CCCC[NH+]1CCOCC1)c1scc(n1)c1c[nH]c2c1cccn2

InChI 1/C27H29N5O2S/c1-33-19-6-7-25-21(15-19)23(17-32(25)10-3-2-9-31-11-13-34-14-12-31)27-30-24(18-35-27)22-16-29-26-20(22)5-4-8-28-26/h4-8,15-18H,2-3,9-14H2,1H3,(H,28,29)/p+1/fC27H30N5O2S/h29,31H/q+1

InChI_3D 1S/C27H29N5O2S/c1-33-19-6-7-25-21(15-19)23(17-32(25)10-3-2-9-31-11-13-34-14-12-31)27-30-24(18-35-27)22-16-29-26-20(22)5-4-8-28-26/h4-8,15-18H,2-3,9-14H2,1H3,(H,28,29)/p+1

AuxInfo 1/1/N:23,25,24,1,2,4,3,6,27,26,19,20,21,22,5,7,8,9,15,10,11,12,13,16,14,17,18,28,30,29,32,31,34,33,35/E:(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;;s19;s20;;;s24;s24;s25;d6s17;s16d18;s7s17;s8s14s26;s19s20s27;s21s22;s15s23;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;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;-3.4707,9.3647,0;-3.3515,7.6338,0;-4.4735,9.2957,0;-4.3544,7.5648,0;6.2714,4.9641,0;.1188,6.329,0;-.6902,6.9168,0;.9278,5.7411,0;-1.4991,7.5047,0;.868,-1.5037,0;2.4153,2.073,0;2.6938,-1.3184,0;1.7367,5.1532,0;-2.9148,8.5334,0;-4.9204,8.3953,0;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;-3.0133,9.5667,0;-3.5907,9.8501,0;-3.4038,7.1366,0;-2.8708,7.4964,0;-4.4198,9.7928,0;-4.9535,9.4359,0;-4.8105,7.3601,0;-4.233,7.0797,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;-.1751,5.9245,0;.4127,6.7334,0;-.3962,7.3213,0;-.9841,6.5123,0;.6338,5.3366,0;1.2217,6.1456,0;-1.2052,7.9092,0;-1.793,7.1002,0;2.8483,-1.7939,0;-2.5544,8.88,0;

Duplicates CHEMBL5192073_m1_p7;CHEMBL5222463_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p7.sdf

Formula	C₂₇H₃₀N₅O₂S
MW	488.63
InChIKey	YMVMKSJHKSHGNH-VKTHOLQUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	5.5812
PSA	97.64
MR	146.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	209.00152
PM7_Total_Energy_ev	-5410.80714
PM7_Electronic_Energy_ev	-49348.30015
PM7_Dipole_Debye	35.1938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.674
PM7_LUMO_Energy_ev	-4.241
PM7_COSMO_Area_square_ang	498.37
PM7_COSMO_Volue_cubic_ang	580.38
PM7_Electron_Affinity_ev	4.241
PM7_Ionization_Energy_ev	9.674
PM7_Energy_Gap_ev	5.433
PM7_Global_Hardness_ev	2.7165
PM7_Global_Softness_ev	0.36812074360390207
PM7_Chemical_Potential_ev	-6.9575
PM7_Electronigativity_ev	6.9575
PM7_Back_Donation_Energy_ev	-0.679125
PM7_Electrophilicity_ev	8.909774756120008
OPENEYE_Name	4-[4-[5-methoxy-3-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)thiazol-2-yl]indol-1-yl]butyl]morpholin-4-ium
SMILES	c1cc2c(c[nH]c2nc1)c3csc(n3)c4cn(c5c4cc(cc5)OC)CCCC[NH+]6CCOCC6
Canonical_SMILES	COc1ccc2c(c1)c(cn2CCCC[NH+]1CCOCC1)c1scc(n1)c1c[nH]c2c1cccn2
InChI	1/C27H29N5O2S/c1-33-19-6-7-25-21(15-19)23(17-32(25)10-3-2-9-31-11-13-34-14-12-31)27-30-24(18-35-27)22-16-29-26-20(22)5-4-8-28-26/h4-8,15-18H,2-3,9-14H2,1H3,(H,28,29)/p+1/fC27H30N5O2S/h29,31H/q+1
InChI_3D	1S/C27H29N5O2S/c1-33-19-6-7-25-21(15-19)23(17-32(25)10-3-2-9-31-11-13-34-14-12-31)27-30-24(18-35-27)22-16-29-26-20(22)5-4-8-28-26/h4-8,15-18H,2-3,9-14H2,1H3,(H,28,29)/p+1
AuxInfo	1/1/N:23,25,24,1,2,4,3,6,27,26,19,20,21,22,5,7,8,9,15,10,11,12,13,16,14,17,18,28,30,29,32,31,34,33,35/E:(11,12)(13,14)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;;;s2;s5;d7s10;d8s11;s3d11;s4d5;d9s12;d10;s13;;;s19;s20;;;s24;s24;s25;d6s17;s16d18;s7s17;s8s14s26;s19s20s27;s21s22;s15s23;s9s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;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;-3.4707,9.3647,0;-3.3515,7.6338,0;-4.4735,9.2957,0;-4.3544,7.5648,0;6.2714,4.9641,0;.1188,6.329,0;-.6902,6.9168,0;.9278,5.7411,0;-1.4991,7.5047,0;.868,-1.5037,0;2.4153,2.073,0;2.6938,-1.3184,0;1.7367,5.1532,0;-2.9148,8.5334,0;-4.9204,8.3953,0;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;-3.0133,9.5667,0;-3.5907,9.8501,0;-3.4038,7.1366,0;-2.8708,7.4964,0;-4.4198,9.7928,0;-4.9535,9.4359,0;-4.8105,7.3601,0;-4.233,7.0797,0;5.8664,4.6708,0;6.6763,5.2573,0;6.5647,4.5591,0;-.1751,5.9245,0;.4127,6.7334,0;-.3962,7.3213,0;-.9841,6.5123,0;.6338,5.3366,0;1.2217,6.1456,0;-1.2052,7.9092,0;-1.793,7.1002,0;2.8483,-1.7939,0;-2.5544,8.88,0;
Duplicates	CHEMBL5192073_m1_p7;CHEMBL5222463_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192073_m1_p7.sdf