CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106743_m2_s0_p7 (7149)

Formula C₂₅H₂₉N₄O₅S

MW 497.59

InChIKey LRQOXQUTBAXVSM-HHIUVPOKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 5.5289

PSA 159.35

MR 135.832

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.07622

PM7_Total_Energy_ev -5853.54465

PM7_Electronic_Energy_ev -58312.17051

PM7_Dipole_Debye 7.39421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.982

PM7_LUMO_Energy_ev -3.819

PM7_COSMO_Area_square_ang 437.3

PM7_COSMO_Volue_cubic_ang 582.9

PM7_Electron_Affinity_ev 3.819

PM7_Ionization_Energy_ev 10.982

PM7_Energy_Gap_ev 7.163

PM7_Global_Hardness_ev 3.5815

PM7_Global_Softness_ev 0.27921262041044254

PM7_Chemical_Potential_ev -7.4005

PM7_Electronigativity_ev 7.4005

PM7_Back_Donation_Energy_ev -0.895375

PM7_Electrophilicity_ev 7.645874668435013

OPENEYE_Name [amino-[3-[(2-methoxy-2-oxo-ethyl)-[3-[4-(2-sulfamoylphenyl)phenoxy]propyl]amino]phenyl]methylene]ammonium

SMILES c1ccc(c(c1)c2ccc(cc2)OCCCN(c3cccc(c3)C(=[NH2+])N)CC(=O)OC)S(=O)(=O)N

Canonical_SMILES COC(=O)CN(c1cccc(c1)C(=[NH2])N)CCCOc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C25H28N4O5S/c1-33-24(30)17-29(20-7-4-6-19(16-20)25(26)27)14-5-15-34-21-12-10-18(11-13-21)22-8-2-3-9-23(22)35(28,31)32/h2-4,6-13,16H,5,14-15,17H2,1H3,(H3,26,27)(H2,28,31,32)/p+1/fC25H29N4O5S/h26-28H2/q+1

InChI_3D 1S/C25H29N4O5S/c1-33-24(30)17-29(20-7-4-6-19(16-20)25(26)27)14-5-15-34-21-12-10-18(11-13-21)22-8-2-3-9-23(22)35(28,31)32/h2-4,6-13,16H,5,14-15,17,26-27H2,1H3,(H2,28,31,32)

AuxInfo 1/1/N:21,1,2,3,23,7,8,4,11,5,6,9,10,24,25,12,22,13,15,16,17,14,18,20,19,26,27,28,29,30,31,32,34,33,35/E:(10,11)(12,13)(26,27)(31,32)/F:m/E:m/CRV:35.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;;;s20;;s23;s23;d19;s19;;s16s22s24;d20;;;s17s25;s20s21;s18s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s26;/rC:;-.8675,.4975,0;9.3154,-.6549,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;8.4464,-1.1499,0;9.3184,.3503,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;7.5834,.3554,0;2.3856,2.3732,0;.8675,1.5027,0;7.5804,-.6498,0;8.4524,.8605,0;4.1296,3.3733,0;0,2.0104,0;6.7136,-1.1485,0;10.1903,2.8554,0;11.0519,1.3529,0;9.3228,2.358,0;6.7262,2.8656,0;7.5908,2.3631,0;5.8617,3.3682,0;6.7121,-2.1485,0;5.8484,-.6472,0;0,4.0104,0;8.4553,1.8605,0;10.1933,3.8554,0;-1,3.0104,0;1,3.0104,0;4.9971,3.8707,0;11.0549,2.3528,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;9.7473,-.9068,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;8.445,-1.6499,0;9.7528,.5977,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;7.1504,.6054,0;11.5519,1.3514,0;10.5519,1.3543,0;11.0504,.8529,0;9.0741,2.7917,0;9.5715,1.9242,0;6.9775,3.2979,0;6.4749,2.4333,0;7.3395,1.9308,0;7.842,2.7953,0;6.113,3.8004,0;5.6104,2.9359,0;6.2787,-2.3979,0;5.8491,-.1472,0;5.415,-.8966,0;-.433,4.2604,0;.433,4.2604,0;7.1448,-2.3992,0;

Duplicates CHEMBL106743_m2_s0_p7;CHEMBL1179967_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106743_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106743_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106743_m2_s0_p7.sdf

Formula	C₂₅H₂₉N₄O₅S
MW	497.59
InChIKey	LRQOXQUTBAXVSM-HHIUVPOKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	5.5289
PSA	159.35
MR	135.832
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.07622
PM7_Total_Energy_ev	-5853.54465
PM7_Electronic_Energy_ev	-58312.17051
PM7_Dipole_Debye	7.39421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.982
PM7_LUMO_Energy_ev	-3.819
PM7_COSMO_Area_square_ang	437.3
PM7_COSMO_Volue_cubic_ang	582.9
PM7_Electron_Affinity_ev	3.819
PM7_Ionization_Energy_ev	10.982
PM7_Energy_Gap_ev	7.163
PM7_Global_Hardness_ev	3.5815
PM7_Global_Softness_ev	0.27921262041044254
PM7_Chemical_Potential_ev	-7.4005
PM7_Electronigativity_ev	7.4005
PM7_Back_Donation_Energy_ev	-0.895375
PM7_Electrophilicity_ev	7.645874668435013
OPENEYE_Name	[amino-[3-[(2-methoxy-2-oxo-ethyl)-[3-[4-(2-sulfamoylphenyl)phenoxy]propyl]amino]phenyl]methylene]ammonium
SMILES	c1ccc(c(c1)c2ccc(cc2)OCCCN(c3cccc(c3)C(=[NH2+])N)CC(=O)OC)S(=O)(=O)N
Canonical_SMILES	COC(=O)CN(c1cccc(c1)C(=[NH2])N)CCCOc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C25H28N4O5S/c1-33-24(30)17-29(20-7-4-6-19(16-20)25(26)27)14-5-15-34-21-12-10-18(11-13-21)22-8-2-3-9-23(22)35(28,31)32/h2-4,6-13,16H,5,14-15,17H2,1H3,(H3,26,27)(H2,28,31,32)/p+1/fC25H29N4O5S/h26-28H2/q+1
InChI_3D	1S/C25H29N4O5S/c1-33-24(30)17-29(20-7-4-6-19(16-20)25(26)27)14-5-15-34-21-12-10-18(11-13-21)22-8-2-3-9-23(22)35(28,31)32/h2-4,6-13,16H,5,14-15,17,26-27H2,1H3,(H2,28,31,32)
AuxInfo	1/1/N:21,1,2,3,23,7,8,4,11,5,6,9,10,24,25,12,22,13,15,16,17,14,18,20,19,26,27,28,29,30,31,32,34,33,35/E:(10,11)(12,13)(26,27)(31,32)/F:m/E:m/CRV:35.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s3;d5;s6;s2;;s5d6;d4s13;s7d12;d8s12;s9d10;d11s14;s15;;;s20;;s23;s23;d19;s19;;s16s22s24;d20;;;s17s25;s20s21;s18s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s28;s28;s26;/rC:;-.8675,.4975,0;9.3154,-.6549,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;8.4464,-1.1499,0;9.3184,.3503,0;4.1207,2.3682,0;3.2577,3.8733,0;-.8675,1.5027,0;7.5834,.3554,0;2.3856,2.3732,0;.8675,1.5027,0;7.5804,-.6498,0;8.4524,.8605,0;4.1296,3.3733,0;0,2.0104,0;6.7136,-1.1485,0;10.1903,2.8554,0;11.0519,1.3529,0;9.3228,2.358,0;6.7262,2.8656,0;7.5908,2.3631,0;5.8617,3.3682,0;6.7121,-2.1485,0;5.8484,-.6472,0;0,4.0104,0;8.4553,1.8605,0;10.1933,3.8554,0;-1,3.0104,0;1,3.0104,0;4.9971,3.8707,0;11.0549,2.3528,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;9.7473,-.9068,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;8.445,-1.6499,0;9.7528,.5977,0;4.5523,2.1156,0;3.2577,4.3733,0;-1.3012,1.7514,0;7.1504,.6054,0;11.5519,1.3514,0;10.5519,1.3543,0;11.0504,.8529,0;9.0741,2.7917,0;9.5715,1.9242,0;6.9775,3.2979,0;6.4749,2.4333,0;7.3395,1.9308,0;7.842,2.7953,0;6.113,3.8004,0;5.6104,2.9359,0;6.2787,-2.3979,0;5.8491,-.1472,0;5.415,-.8966,0;-.433,4.2604,0;.433,4.2604,0;7.1448,-2.3992,0;
Duplicates	CHEMBL106743_m2_s0_p7;CHEMBL1179967_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106743_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106743_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106743_m2_s0_p7.sdf