CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193560_p0 (2536061)

Formula C₂₅H₂₇IN₄O₂S

MW 574.48

InChIKey WWULQLJZBBUPTO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

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 2

XLogP3 0

XLogP 6.02

logP 5.9421

PSA 91.54

MR 145.12

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.48163

PM7_Total_Energy_ev -5168.38069

PM7_Electronic_Energy_ev -47166.04929

PM7_Dipole_Debye 3.83616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 492.85

PM7_COSMO_Volue_cubic_ang 583.06

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 3.4147266685128774

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

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

Canonical_SMILES Ic1ccc(s1)c1onc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C

InChI 1/C25H27IN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)/f/h27H

InChI_3D 1S/C25H27IN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,17,18,19,20,7,8,24,25,9,21,14,10,13,11,12,15,16,33,29,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSIHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3s7;d4s9;d8;d5s11;d7;s8;d6;s13;;;s17;s18;s17s18;;;s14;s22s23;d14;s10s13s24;s19s20s25;s16s21;d16;s11s26;s12s15;s15;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;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.5894,6.5954,0;2.9997,7.4049,0;2.6938,-.3125,0;2.7222,4.0285,0;1.736,-.0012,0;1.736,1.0058,0;3.311,4.8367,0;3.0005,5.7872,0;3.2858,.5023,0;3.3118,3.219,0;2.0468,7.0965,0;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;4.7333,-6.5681,0;3.5756,-5.7559,0;3.0028,2.268,0;4.5606,-5.5831,0;4.2647,3.5274,0;2.6938,1.3169,0;4.2582,-3.8594,0;4.7858,-.3636,0;4.7857,1.3684,0;4.2639,4.532,0;2.0476,6.0919,0;1.2379,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0894,6.5953,0;3.1542,7.8804,0;2.8483,-.788,0;2.2222,4.0286,0;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;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;3.4783,2.1135,0;2.5273,2.4225,0;5.053,-5.4967,0;5.2858,-.3636,0;

Duplicates CHEMBL5193560_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p0.sdf

Formula	C₂₅H₂₇IN₄O₂S
MW	574.48
InChIKey	WWULQLJZBBUPTO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
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	2
XLogP3	0
XLogP	6.02
logP	5.9421
PSA	91.54
MR	145.12
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.48163
PM7_Total_Energy_ev	-5168.38069
PM7_Electronic_Energy_ev	-47166.04929
PM7_Dipole_Debye	3.83616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	492.85
PM7_COSMO_Volue_cubic_ang	583.06
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	3.4147266685128774
OPENEYE_Name	1-[[5-(5-iodo-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropyl-4-piperidyl)indole-2-carboxamide
SMILES	c1ccc2c(c1)cc(n2Cc3cc(on3)c4ccc(s4)I)C(=O)NC5CCN(CC5)C(C)C
Canonical_SMILES	Ic1ccc(s1)c1onc(c1)Cn1c(cc2c1cccc2)C(=O)NC1CCN(CC1)C(C)C
InChI	1/C25H27IN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)/f/h27H
InChI_3D	1S/C25H27IN4O2S/c1-16(2)29-11-9-18(10-12-29)27-25(31)21-13-17-5-3-4-6-20(17)30(21)15-19-14-22(32-28-19)23-7-8-24(26)33-23/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,27,31)
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,17,18,19,20,7,8,24,25,9,21,14,10,13,11,12,15,16,33,29,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSIHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;d3s7;d4s9;d8;d5s11;d7;s8;d6;s13;;;s17;s18;s17s18;;;s14;s22s23;d14;s10s13s24;s19s20s25;s16s21;d16;s11s26;s12s15;s15;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;s25;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.5894,6.5954,0;2.9997,7.4049,0;2.6938,-.3125,0;2.7222,4.0285,0;1.736,-.0012,0;1.736,1.0058,0;3.311,4.8367,0;3.0005,5.7872,0;3.2858,.5023,0;3.3118,3.219,0;2.0468,7.0965,0;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;4.7333,-6.5681,0;3.5756,-5.7559,0;3.0028,2.268,0;4.5606,-5.5831,0;4.2647,3.5274,0;2.6938,1.3169,0;4.2582,-3.8594,0;4.7858,-.3636,0;4.7857,1.3684,0;4.2639,4.532,0;2.0476,6.0919,0;1.2379,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.0894,6.5953,0;3.1542,7.8804,0;2.8483,-.788,0;2.2222,4.0286,0;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;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;3.4783,2.1135,0;2.5273,2.4225,0;5.053,-5.4967,0;5.2858,-.3636,0;
Duplicates	CHEMBL5193560_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193560_p0.sdf