CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190627 (2532871)

Formula C₂₄H₂₅N₃O₅S

MW 467.54

InChIKey ILCUXGDQBPOPPZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

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 2.14

logP 3.842

PSA 108.42

MR 133.514

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.98974

PM7_Total_Energy_ev -5495.47251

PM7_Electronic_Energy_ev -50863.73119

PM7_Dipole_Debye 6.66775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -1.583

PM7_COSMO_Area_square_ang 410.04

PM7_COSMO_Volue_cubic_ang 543.22

PM7_Electron_Affinity_ev 1.583

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 7.091

PM7_Global_Hardness_ev 3.5455

PM7_Global_Softness_ev 0.2820476660555634

PM7_Chemical_Potential_ev -5.1285

PM7_Electronigativity_ev 5.1285

PM7_Back_Donation_Energy_ev -0.886375

PM7_Electrophilicity_ev 3.709140071922155

OPENEYE_Name (~{E})-3-(4-hydroxy-3-methoxy-phenyl)-1-[(4~{R})-4-(5-isoquinolylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one

SMILES c1cc2cnccc2c(c1)S(=O)(=O)N3CCCN(CC3)C(=O)C=Cc4ccc(c(c4)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)N2CCCN(CC2)S(=O)(=O)c2cccc3c2ccnc3)ccc1O

InChI 1/C24H25N3O5S/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/h2,4-11,16-17,28H,3,12-15H2,1H3

InChI_3D 1S/C24H25N3O5S/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/h2,4-11,16-17,28H,3,12-15H2,1H3/b9-7+

AuxInfo 1/0/N:24,1,19,2,5,3,16,4,17,6,8,20,21,22,23,7,9,12,10,11,13,14,15,18,25,26,27,31,28,29,30,32,33/E:(30,31)/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2s9;s6d10;s3d7;s4;s7d13;d5s11;s12;w16;s17;;s19;s19;;s22;;s8d9;s18s20s22;s21s23;d18;;;s13;s14s24;s15s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s31;/rC:0,1.0089,0;.8707,1.5185,0;1.5507,-10.5563,0;.9903,-11.3845,0;;2.6039,-.5053,0;.1164,-9.5799,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;1.1188,-9.6543,0;-.0122,-11.3101,0;-.4542,-10.4074,0;.8707,-.4993,0;1.6828,-8.8285,0;1.2496,-7.9272,0;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;-2.0142,-11.1599,0;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;-.5725,-12.1384,0;-1.4515,-10.3333,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;2.0493,-10.5933,0;1.2082,-11.8346,0;-.4326,-.2506,0;2.6011,-1.0053,0;-.0996,-9.1289,0;3.9121,-.2597,0;2.614,2.0125,0;2.1813,-8.8663,0;.751,-7.8894,0;-.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;-1.6009,-11.4413,0;-2.4275,-10.8785,0;-2.2956,-11.5732,0;-.3539,-12.5881,0;

Duplicates CHEMBL5190627

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190627.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190627.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190627.sdf

Formula	C₂₄H₂₅N₃O₅S
MW	467.54
InChIKey	ILCUXGDQBPOPPZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
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	2.14
logP	3.842
PSA	108.42
MR	133.514
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.98974
PM7_Total_Energy_ev	-5495.47251
PM7_Electronic_Energy_ev	-50863.73119
PM7_Dipole_Debye	6.66775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-1.583
PM7_COSMO_Area_square_ang	410.04
PM7_COSMO_Volue_cubic_ang	543.22
PM7_Electron_Affinity_ev	1.583
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	7.091
PM7_Global_Hardness_ev	3.5455
PM7_Global_Softness_ev	0.2820476660555634
PM7_Chemical_Potential_ev	-5.1285
PM7_Electronigativity_ev	5.1285
PM7_Back_Donation_Energy_ev	-0.886375
PM7_Electrophilicity_ev	3.709140071922155
OPENEYE_Name	(~{E})-3-(4-hydroxy-3-methoxy-phenyl)-1-[(4~{R})-4-(5-isoquinolylsulfonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILES	c1cc2cnccc2c(c1)S(=O)(=O)N3CCCN(CC3)C(=O)C=Cc4ccc(c(c4)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)N2CCCN(CC2)S(=O)(=O)c2cccc3c2ccnc3)ccc1O
InChI	1/C24H25N3O5S/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/h2,4-11,16-17,28H,3,12-15H2,1H3
InChI_3D	1S/C24H25N3O5S/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/h2,4-11,16-17,28H,3,12-15H2,1H3/b9-7+
AuxInfo	1/0/N:24,1,19,2,5,3,16,4,17,6,8,20,21,22,23,7,9,12,10,11,13,14,15,18,25,26,27,31,28,29,30,32,33/E:(30,31)/CRV:33.6/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2s9;s6d10;s3d7;s4;s7d13;d5s11;s12;w16;s17;;s19;s19;;s22;;s8d9;s18s20s22;s21s23;d18;;;s13;s14s24;s15s27d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s31;/rC:0,1.0089,0;.8707,1.5185,0;1.5507,-10.5563,0;.9903,-11.3845,0;;2.6039,-.5053,0;.1164,-9.5799,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;1.1188,-9.6543,0;-.0122,-11.3101,0;-.4542,-10.4074,0;.8707,-.4993,0;1.6828,-8.8285,0;1.2496,-7.9272,0;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;-2.0142,-11.1599,0;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;-.5725,-12.1384,0;-1.4515,-10.3333,0;.8726,-2.2493,0;-.4338,1.2576,0;.8707,2.0185,0;2.0493,-10.5933,0;1.2082,-11.8346,0;-.4326,-.2506,0;2.6011,-1.0053,0;-.0996,-9.1289,0;3.9121,-.2597,0;2.614,2.0125,0;2.1813,-8.8663,0;.751,-7.8894,0;-.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;-1.6009,-11.4413,0;-2.4275,-10.8785,0;-2.2956,-11.5732,0;-.3539,-12.5881,0;
Duplicates	CHEMBL5190627
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190627.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190627.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190627.sdf