CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187449_p7 (2529369)

Formula C₂₄H₂₇ClN₅O₂S

MW 485.02

InChIKey PMGDUXTYSDBGSY-UCRHDHMDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 5.6001

PSA 105.63

MR 136.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.24426

PM7_Total_Energy_ev -5268.21162

PM7_Electronic_Energy_ev -46320.65099

PM7_Dipole_Debye 30.8989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.798

PM7_LUMO_Energy_ev -3.605

PM7_COSMO_Area_square_ang 487.47

PM7_COSMO_Volue_cubic_ang 559.92

PM7_Electron_Affinity_ev 3.605

PM7_Ionization_Energy_ev 10.798

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -7.2015

PM7_Electronigativity_ev 7.2015

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 7.210010044487697

OPENEYE_Name 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)indazole-3-carboxamide

SMILES c1ccc2c(c1)c(nn2Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CC[NH+](CC5)C(C)C

Canonical_SMILES Clc1ccc(s1)c1onc(c1)Cn1nc(c2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C

InChI 1/C24H26ClN5O2S/c1-15(2)29-11-9-16(10-12-29)26-24(31)23-18-5-3-4-6-19(18)30(27-23)14-17-13-20(32-28-17)21-7-8-22(25)33-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,26,31)/p+1/fC24H27ClN5O2S/h26,29H/q+1

InChI_3D 1S/C24H26ClN5O2S/c1-15(2)29-11-9-16(10-12-29)26-24(31)23-18-5-3-4-6-19(18)30(27-23)14-17-13-20(32-28-17)21-7-8-22(25)33-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,26,31)/p+1

AuxInfo 1/1/N:21,22,1,2,3,4,5,6,16,17,18,19,7,23,24,20,13,8,9,10,11,14,12,15,33,29,25,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;d7;d5s10;s8;s7;d6;s12;;;s16;s17;s16s17;;;s13;s21s22;d12;d13;s9s23s25;s18s19s24;s15s20;d15;s10s26;s11s14;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;s28;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.5896,6.5952,0;3,7.4048,0;2.7223,4.0284,0;1.736,-.0013,0;1.736,1.0058,0;3.3112,4.8365,0;3.0007,5.7871,0;2.6938,-.3126,0;3.3119,3.2189,0;2.0471,7.0964,0;3.0028,-1.2637,0;3.493,-4.4568,0;1.8837,-3.8084,0;3.1173,-5.3892,0;1.508,-4.7407,0;2.8743,-3.6712,0;2.9802,-8.1488,0;1.7183,-7.5104,0;3.0029,2.2678,0;2.6685,-7.1986,0;3.2858,.5022,0;4.2648,3.5272,0;2.6938,1.3168,0;2.1229,-5.5359,0;2.3336,-2.0068,0;3.9809,-1.4716,0;4.264,4.5318,0;2.0478,6.0918,0;1.2382,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.0896,6.5951,0;3.1545,7.8803,0;2.2223,4.0285,0;3.8265,-4.0843,0;3.9175,-4.721,0;1.3947,-3.7044,0;1.9017,-3.3087,0;3.6067,-5.4917,0;3.1023,-5.889,0;1.1723,-5.1113,0;1.0843,-4.4753,0;3.3153,-3.4356,0;3.4553,-7.9929,0;2.5052,-8.3047,0;3.1361,-8.6239,0;1.8742,-7.9855,0;1.2432,-7.6663,0;1.5624,-7.0353,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1436,-7.0428,0;1.8445,-1.9028,0;1.6812,-5.7701,0;

Duplicates CHEMBL5187449_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187449_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187449_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187449_p7.sdf

Formula	C₂₄H₂₇ClN₅O₂S
MW	485.02
InChIKey	PMGDUXTYSDBGSY-UCRHDHMDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	5.6001
PSA	105.63
MR	136.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.24426
PM7_Total_Energy_ev	-5268.21162
PM7_Electronic_Energy_ev	-46320.65099
PM7_Dipole_Debye	30.8989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.798
PM7_LUMO_Energy_ev	-3.605
PM7_COSMO_Area_square_ang	487.47
PM7_COSMO_Volue_cubic_ang	559.92
PM7_Electron_Affinity_ev	3.605
PM7_Ionization_Energy_ev	10.798
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-7.2015
PM7_Electronigativity_ev	7.2015
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	7.210010044487697
OPENEYE_Name	1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-~{N}-(1-isopropylpiperidin-1-ium-4-yl)indazole-3-carboxamide
SMILES	c1ccc2c(c1)c(nn2Cc3cc(on3)c4ccc(s4)Cl)C(=O)NC5CC[NH+](CC5)C(C)C
Canonical_SMILES	Clc1ccc(s1)c1onc(c1)Cn1nc(c2c1cccc2)C(=O)N[C@@H]1CC[N@H+](CC1)C(C)C
InChI	1/C24H26ClN5O2S/c1-15(2)29-11-9-16(10-12-29)26-24(31)23-18-5-3-4-6-19(18)30(27-23)14-17-13-20(32-28-17)21-7-8-22(25)33-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,26,31)/p+1/fC24H27ClN5O2S/h26,29H/q+1
InChI_3D	1S/C24H26ClN5O2S/c1-15(2)29-11-9-16(10-12-29)26-24(31)23-18-5-3-4-6-19(18)30(27-23)14-17-13-20(32-28-17)21-7-8-22(25)33-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,26,31)/p+1
AuxInfo	1/1/N:21,22,1,2,3,4,5,6,16,17,18,19,7,23,24,20,13,8,9,10,11,14,12,15,33,29,25,26,28,27,30,31,32/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;d3;d4s8;d7;d5s10;s8;s7;d6;s12;;;s16;s17;s16s17;;;s13;s21s22;d12;d13;s9s23s25;s18s19s24;s15s20;d15;s10s26;s11s14;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s29;s28;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.5896,6.5952,0;3,7.4048,0;2.7223,4.0284,0;1.736,-.0013,0;1.736,1.0058,0;3.3112,4.8365,0;3.0007,5.7871,0;2.6938,-.3126,0;3.3119,3.2189,0;2.0471,7.0964,0;3.0028,-1.2637,0;3.493,-4.4568,0;1.8837,-3.8084,0;3.1173,-5.3892,0;1.508,-4.7407,0;2.8743,-3.6712,0;2.9802,-8.1488,0;1.7183,-7.5104,0;3.0029,2.2678,0;2.6685,-7.1986,0;3.2858,.5022,0;4.2648,3.5272,0;2.6938,1.3168,0;2.1229,-5.5359,0;2.3336,-2.0068,0;3.9809,-1.4716,0;4.264,4.5318,0;2.0478,6.0918,0;1.2382,7.6844,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.0896,6.5951,0;3.1545,7.8803,0;2.2223,4.0285,0;3.8265,-4.0843,0;3.9175,-4.721,0;1.3947,-3.7044,0;1.9017,-3.3087,0;3.6067,-5.4917,0;3.1023,-5.889,0;1.1723,-5.1113,0;1.0843,-4.4753,0;3.3153,-3.4356,0;3.4553,-7.9929,0;2.5052,-8.3047,0;3.1361,-8.6239,0;1.8742,-7.9855,0;1.2432,-7.6663,0;1.5624,-7.0353,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1436,-7.0428,0;1.8445,-1.9028,0;1.6812,-5.7701,0;
Duplicates	CHEMBL5187449_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187449_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187449_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187449_p7.sdf