CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186668 (2528534)

Formula C₂₃H₂₃N₃O₅S

MW 453.51

InChIKey DQBOQLCCSQWADU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 3.539

PSA 119.42

MR 129.045

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.90941

PM7_Total_Energy_ev -5345.9066

PM7_Electronic_Energy_ev -48563.21266

PM7_Dipole_Debye 6.51933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -1.694

PM7_COSMO_Area_square_ang 391.86

PM7_COSMO_Volue_cubic_ang 518.51

PM7_Electron_Affinity_ev 1.694

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 7.11

PM7_Global_Hardness_ev 3.555

PM7_Global_Softness_ev 0.2812939521800281

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -0.88875

PM7_Electrophilicity_ev 3.8751056258790437

OPENEYE_Name (~{E})-3-(3,4-dihydroxyphenyl)-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)O)O

Canonical_SMILES O=C(N1CCCN(CC1)S(=O)(=O)c1cccc2c1ccnc2)/C=C/c1ccc(c(c1)O)O

InChI 1/C23H23N3O5S/c27-20-7-5-17(15-21(20)28)6-8-23(29)25-11-2-12-26(14-13-25)32(30,31)22-4-1-3-18-16-24-10-9-19(18)22/h1,3-10,15-16,27-28H,2,11-14H2

InChI_3D 1S/C23H23N3O5S/c27-20-7-5-17(15-21(20)28)6-8-23(29)25-11-2-12-26(14-13-25)32(30,31)22-4-1-3-18-16-24-10-9-19(18)22/h1,3-10,15-16,27-28H,2,11-14H2/b8-6+

AuxInfo 1/0/N:1,19,2,5,3,16,4,17,6,8,20,21,22,23,7,9,12,10,11,13,14,15,18,24,25,26,30,31,27,28,29,32/E:(30,31)/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2s9;s6d10;s3d7;s4;s7d13;d5s11;s12;w16;s17;;s19;s19;;s22;s8d9;s18s20s22;s21s23;d18;;;s13;s14;s15s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s30;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;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;-.3539,-12.5881,0;-1.7328,-10.7466,0;

Duplicates CHEMBL5186668

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186668.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186668.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186668.sdf

Formula	C₂₃H₂₃N₃O₅S
MW	453.51
InChIKey	DQBOQLCCSQWADU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	3.539
PSA	119.42
MR	129.045
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.90941
PM7_Total_Energy_ev	-5345.9066
PM7_Electronic_Energy_ev	-48563.21266
PM7_Dipole_Debye	6.51933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-1.694
PM7_COSMO_Area_square_ang	391.86
PM7_COSMO_Volue_cubic_ang	518.51
PM7_Electron_Affinity_ev	1.694
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	7.11
PM7_Global_Hardness_ev	3.555
PM7_Global_Softness_ev	0.2812939521800281
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-0.88875
PM7_Electrophilicity_ev	3.8751056258790437
OPENEYE_Name	(~{E})-3-(3,4-dihydroxyphenyl)-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)O)O
Canonical_SMILES	O=C(N1CCCN(CC1)S(=O)(=O)c1cccc2c1ccnc2)/C=C/c1ccc(c(c1)O)O
InChI	1/C23H23N3O5S/c27-20-7-5-17(15-21(20)28)6-8-23(29)25-11-2-12-26(14-13-25)32(30,31)22-4-1-3-18-16-24-10-9-19(18)22/h1,3-10,15-16,27-28H,2,11-14H2
InChI_3D	1S/C23H23N3O5S/c27-20-7-5-17(15-21(20)28)6-8-23(29)25-11-2-12-26(14-13-25)32(30,31)22-4-1-3-18-16-24-10-9-19(18)22/h1,3-10,15-16,27-28H,2,11-14H2/b8-6+
AuxInfo	1/0/N:1,19,2,5,3,16,4,17,6,8,20,21,22,23,7,9,12,10,11,13,14,15,18,24,25,26,30,31,27,28,29,32/E:(30,31)/CRV:32.6/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2s9;s6d10;s3d7;s4;s7d13;d5s11;s12;w16;s17;;s19;s19;;s22;s8d9;s18s20s22;s21s23;d18;;;s13;s14;s15s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s30;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;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;-.3539,-12.5881,0;-1.7328,-10.7466,0;
Duplicates	CHEMBL5186668
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186668.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186668.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186668.sdf