CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194687 (2537320)

Formula C₂₄H₂₇N₃O₅S

MW 469.55

InChIKey KNZSQDRWLNDLPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.7614

PSA 108.42

MR 133.196

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.94184

PM7_Total_Energy_ev -5523.23792

PM7_Electronic_Energy_ev -51580.54032

PM7_Dipole_Debye 7.71147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -1.432

PM7_COSMO_Area_square_ang 419.49

PM7_COSMO_Volue_cubic_ang 552.07

PM7_Electron_Affinity_ev 1.432

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 7.223

PM7_Global_Hardness_ev 3.6115

PM7_Global_Softness_ev 0.2768932576491762

PM7_Chemical_Potential_ev -5.0435

PM7_Electronigativity_ev 5.0435

PM7_Back_Donation_Energy_ev -0.902875

PM7_Electrophilicity_ev 3.521651979786792

OPENEYE_Name 3-(4-hydroxy-3-methoxy-phenyl)-1-[(4~{S})-4-(5-isoquinolylsulfonyl)-1,4-diazepan-1-yl]propan-1-one

SMILES c1cc2cnccc2c(c1)S(=O)(=O)N3CCCN(CC3)C(=O)CCc4ccc(c(c4)OC)O

Canonical_SMILES COc1cc(CCC(=O)N2CCCN(CC2)S(=O)(=O)c2cccc3c2ccnc3)ccc1O

InChI 1/C24H27N3O5S/c1-32-22-16-18(6-8-21(22)28)7-9-24(29)26-12-3-13-27(15-14-26)33(30,31)23-5-2-4-19-17-25-11-10-20(19)23/h2,4-6,8,10-11,16-17,28H,3,7,9,12-15H2,1H3

InChI_3D 1S/C24H27N3O5S/c1-32-22-16-18(6-8-21(22)28)7-9-24(29)26-12-3-13-27(15-14-26)33(30,31)23-5-2-4-19-17-25-11-10-20(19)23/h2,4-6,8,10-11,16-17,28H,3,7,9,12-15H2,1H3

AuxInfo 1/0/N:22,1,17,2,5,3,23,4,24,6,8,18,19,20,21,7,9,12,10,11,13,14,15,16,25,26,27,31,28,29,30,32,33/E:(30,31)/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2s9;s6d10;s3d7;s4;s7d13;d5s11;;;s17;s17;;s20;;s12;s16s23;s8d9;s16s18s20;s19s21;d16;;;s13;s14s22;s15s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s31;/rC:0,1.0089,0;.8707,1.5185,0;.5535,-10.4808,0;-.0069,-11.309,0;;2.6039,-.5053,0;-.8808,-9.5043,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.1217,-9.5788,0;-1.0093,-11.2346,0;-1.4513,-10.3318,0;.8707,-.4993,0;1.8136,-7.1014,0;-.2484,-5.4117,0;.3804,-6.1981,0;-.0302,-4.4326,0;2.0078,-5.4126,0;1.7825,-4.4318,0;-3.0114,-11.0844,0;.6856,-8.753,0;1.2496,-7.9272,0;3.4848,1.0014,0;1.3804,-6.2001,0;.8744,-3.9993,0;2.8107,-7.1769,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-1.5696,-12.0628,0;-2.4486,-10.2578,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;1.0522,-10.5178,0;.211,-11.759,0;-.4326,-.2506,0;2.6011,-1.0053,0;-1.0967,-9.0534,0;3.9121,-.2597,0;2.614,2.0125,0;-.5591,-5.8034,0;-.6997,-5.1965,0;.4912,-6.6856,0;-.07,-6.4151,0;-.5302,-4.4339,0;-.1416,-3.9452,0;2.4581,-5.1951,0;2.3199,-5.8033,0;1.8921,-3.944,0;2.2825,-4.4306,0;-2.5981,-11.3658,0;-3.4247,-10.803,0;-3.2928,-11.4977,0;.2727,-8.471,0;1.0985,-9.035,0;1.6625,-8.2092,0;.8367,-7.6452,0;-1.3511,-12.5125,0;

Duplicates CHEMBL5194687

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194687.sdf

Formula	C₂₄H₂₇N₃O₅S
MW	469.55
InChIKey	KNZSQDRWLNDLPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.7614
PSA	108.42
MR	133.196
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.94184
PM7_Total_Energy_ev	-5523.23792
PM7_Electronic_Energy_ev	-51580.54032
PM7_Dipole_Debye	7.71147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-1.432
PM7_COSMO_Area_square_ang	419.49
PM7_COSMO_Volue_cubic_ang	552.07
PM7_Electron_Affinity_ev	1.432
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	7.223
PM7_Global_Hardness_ev	3.6115
PM7_Global_Softness_ev	0.2768932576491762
PM7_Chemical_Potential_ev	-5.0435
PM7_Electronigativity_ev	5.0435
PM7_Back_Donation_Energy_ev	-0.902875
PM7_Electrophilicity_ev	3.521651979786792
OPENEYE_Name	3-(4-hydroxy-3-methoxy-phenyl)-1-[(4~{S})-4-(5-isoquinolylsulfonyl)-1,4-diazepan-1-yl]propan-1-one
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)N3CCCN(CC3)C(=O)CCc4ccc(c(c4)OC)O
Canonical_SMILES	COc1cc(CCC(=O)N2CCCN(CC2)S(=O)(=O)c2cccc3c2ccnc3)ccc1O
InChI	1/C24H27N3O5S/c1-32-22-16-18(6-8-21(22)28)7-9-24(29)26-12-3-13-27(15-14-26)33(30,31)23-5-2-4-19-17-25-11-10-20(19)23/h2,4-6,8,10-11,16-17,28H,3,7,9,12-15H2,1H3
InChI_3D	1S/C24H27N3O5S/c1-32-22-16-18(6-8-21(22)28)7-9-24(29)26-12-3-13-27(15-14-26)33(30,31)23-5-2-4-19-17-25-11-10-20(19)23/h2,4-6,8,10-11,16-17,28H,3,7,9,12-15H2,1H3
AuxInfo	1/0/N:22,1,17,2,5,3,23,4,24,6,8,18,19,20,21,7,9,12,10,11,13,14,15,16,25,26,27,31,28,29,30,32,33/E:(30,31)/CRV:33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2s9;s6d10;s3d7;s4;s7d13;d5s11;;;s17;s17;;s20;;s12;s16s23;s8d9;s16s18s20;s19s21;d16;;;s13;s14s22;s15s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s31;/rC:0,1.0089,0;.8707,1.5185,0;.5535,-10.4808,0;-.0069,-11.309,0;;2.6039,-.5053,0;-.8808,-9.5043,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.1217,-9.5788,0;-1.0093,-11.2346,0;-1.4513,-10.3318,0;.8707,-.4993,0;1.8136,-7.1014,0;-.2484,-5.4117,0;.3804,-6.1981,0;-.0302,-4.4326,0;2.0078,-5.4126,0;1.7825,-4.4318,0;-3.0114,-11.0844,0;.6856,-8.753,0;1.2496,-7.9272,0;3.4848,1.0014,0;1.3804,-6.2001,0;.8744,-3.9993,0;2.8107,-7.1769,0;1.8726,-2.2482,0;-.1274,-2.2504,0;-1.5696,-12.0628,0;-2.4486,-10.2578,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;1.0522,-10.5178,0;.211,-11.759,0;-.4326,-.2506,0;2.6011,-1.0053,0;-1.0967,-9.0534,0;3.9121,-.2597,0;2.614,2.0125,0;-.5591,-5.8034,0;-.6997,-5.1965,0;.4912,-6.6856,0;-.07,-6.4151,0;-.5302,-4.4339,0;-.1416,-3.9452,0;2.4581,-5.1951,0;2.3199,-5.8033,0;1.8921,-3.944,0;2.2825,-4.4306,0;-2.5981,-11.3658,0;-3.4247,-10.803,0;-3.2928,-11.4977,0;.2727,-8.471,0;1.0985,-9.035,0;1.6625,-8.2092,0;.8367,-7.6452,0;-1.3511,-12.5125,0;
Duplicates	CHEMBL5194687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194687.sdf