CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185736_p0 (2527535)

Formula C₂₆H₃₀N₄O₂S

MW 462.61

InChIKey KMIXZGJLWLQPME-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

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 0

XLogP3 0

XLogP 4.78

logP 5.6459

PSA 91.54

MR 137.369

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.91343

PM7_Total_Energy_ev -5108.58705

PM7_Electronic_Energy_ev -47489.99488

PM7_Dipole_Debye 4.55968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 478.8

PM7_COSMO_Volue_cubic_ang 560.4

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.753

PM7_Electronigativity_ev 4.753

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 3.0129379834622565

OPENEYE_Name ~{N}-(1-isopropyl-4-piperidyl)-1-[[5-(5-methyl-2-thienyl)isoxazol-3-yl]methyl]indole-2-carboxamide

SMILES c1ccc2c(c1)cc(n2Cc3cc(on3)c4ccc(s4)C)C(=O)NC5CCN(CC5)C(C)C

Canonical_SMILES Cc1ccc(s1)c1onc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C

InChI 1/C26H30N4O2S/c1-17(2)29-12-10-20(11-13-29)27-26(31)23-14-19-6-4-5-7-22(19)30(23)16-21-15-24(32-28-21)25-9-8-18(3)33-25/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,27,31)/f/h27H

InChI_3D 1S/C26H30N4O2S/c1-17(2)29-12-10-20(11-13-29)27-26(31)23-14-19-6-4-5-7-22(19)30(23)16-21-15-24(32-28-21)25-9-8-18(3)33-25/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,27,31)

AuxInfo 1/1/N:23,24,22,1,2,3,4,6,5,17,18,19,20,7,8,25,26,15,9,21,14,10,13,11,12,16,30,27,29,28,31,32,33/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3s7;d4s9;d8;d5s11;d7;s8;d6;s13;;;s17;s18;s17s18;s15;;;s14;s23s24;d14;s10s13s25;s19s20s26;s16s21;d16;s11s27;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.0718,6.1137,0;6.0246,6.4221,0;2.6938,-.3125,0;4.2647,3.5274,0;1.736,-.0012,0;1.736,1.0058,0;4.2632,4.5273,0;5.0732,5.1138,0;3.2858,.5023,0;3.3118,3.219,0;6.6143,5.6125,0;4.2858,.5024,0;3.1424,-2.5191,0;4.8513,-2.2194,0;3.3161,-3.5092,0;5.025,-3.2095,0;3.9109,-1.8792,0;7.6143,5.6127,0;4.7333,-6.5681,0;3.5756,-5.7559,0;3.0028,2.268,0;4.5606,-5.5831,0;2.7221,4.0286,0;2.6938,1.3169,0;4.2582,-3.8594,0;4.7858,-.3636,0;4.7857,1.3684,0;3.3133,4.8408,0;6.0232,4.8002,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.6672,6.4076,0;6.1791,6.8976,0;2.8483,-.788,0;4.6692,3.2335,0;2.8937,-2.0854,0;2.6723,-2.6892,0;5.3513,-2.2194,0;4.9377,-1.7269,0;2.8161,-3.5078,0;3.2269,-4.0012,0;5.2763,-3.6417,0;5.4947,-3.038,0;3.5285,-1.5571,0;7.6144,5.1127,0;7.6142,6.1127,0;8.1143,5.6128,0;5.2258,-6.4817,0;4.2408,-6.6544,0;4.8197,-7.0605,0;3.662,-6.2483,0;3.4892,-5.2634,0;3.0831,-5.8422,0;2.5273,2.4225,0;3.4783,2.1135,0;5.053,-5.4967,0;5.2858,-.3636,0;

Duplicates CHEMBL5185736_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p0.sdf

Formula	C₂₆H₃₀N₄O₂S
MW	462.61
InChIKey	KMIXZGJLWLQPME-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
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	0
XLogP3	0
XLogP	4.78
logP	5.6459
PSA	91.54
MR	137.369
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.91343
PM7_Total_Energy_ev	-5108.58705
PM7_Electronic_Energy_ev	-47489.99488
PM7_Dipole_Debye	4.55968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	478.8
PM7_COSMO_Volue_cubic_ang	560.4
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.753
PM7_Electronigativity_ev	4.753
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	3.0129379834622565
OPENEYE_Name	~{N}-(1-isopropyl-4-piperidyl)-1-[[5-(5-methyl-2-thienyl)isoxazol-3-yl]methyl]indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2Cc3cc(on3)c4ccc(s4)C)C(=O)NC5CCN(CC5)C(C)C
Canonical_SMILES	Cc1ccc(s1)c1onc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
InChI	1/C26H30N4O2S/c1-17(2)29-12-10-20(11-13-29)27-26(31)23-14-19-6-4-5-7-22(19)30(23)16-21-15-24(32-28-21)25-9-8-18(3)33-25/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,27,31)/f/h27H
InChI_3D	1S/C26H30N4O2S/c1-17(2)29-12-10-20(11-13-29)27-26(31)23-14-19-6-4-5-7-22(19)30(23)16-21-15-24(32-28-21)25-9-8-18(3)33-25/h4-9,14-15,17,20H,10-13,16H2,1-3H3,(H,27,31)
AuxInfo	1/1/N:23,24,22,1,2,3,4,6,5,17,18,19,20,7,8,25,26,15,9,21,14,10,13,11,12,16,30,27,29,28,31,32,33/E:(1,2)(10,11)(12,13)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3s7;d4s9;d8;d5s11;d7;s8;d6;s13;;;s17;s18;s17s18;s15;;;s14;s23s24;d14;s10s13s25;s19s20s26;s16s21;d16;s11s27;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;5.0718,6.1137,0;6.0246,6.4221,0;2.6938,-.3125,0;4.2647,3.5274,0;1.736,-.0012,0;1.736,1.0058,0;4.2632,4.5273,0;5.0732,5.1138,0;3.2858,.5023,0;3.3118,3.219,0;6.6143,5.6125,0;4.2858,.5024,0;3.1424,-2.5191,0;4.8513,-2.2194,0;3.3161,-3.5092,0;5.025,-3.2095,0;3.9109,-1.8792,0;7.6143,5.6127,0;4.7333,-6.5681,0;3.5756,-5.7559,0;3.0028,2.268,0;4.5606,-5.5831,0;2.7221,4.0286,0;2.6938,1.3169,0;4.2582,-3.8594,0;4.7858,-.3636,0;4.7857,1.3684,0;3.3133,4.8408,0;6.0232,4.8002,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.6672,6.4076,0;6.1791,6.8976,0;2.8483,-.788,0;4.6692,3.2335,0;2.8937,-2.0854,0;2.6723,-2.6892,0;5.3513,-2.2194,0;4.9377,-1.7269,0;2.8161,-3.5078,0;3.2269,-4.0012,0;5.2763,-3.6417,0;5.4947,-3.038,0;3.5285,-1.5571,0;7.6144,5.1127,0;7.6142,6.1127,0;8.1143,5.6128,0;5.2258,-6.4817,0;4.2408,-6.6544,0;4.8197,-7.0605,0;3.662,-6.2483,0;3.4892,-5.2634,0;3.0831,-5.8422,0;2.5273,2.4225,0;3.4783,2.1135,0;5.053,-5.4967,0;5.2858,-.3636,0;
Duplicates	CHEMBL5185736_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185736_p0.sdf