CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101034_p0 (1091)

Formula C₂₅H₃₀N₂O₅S₂

MW 502.64

InChIKey SABMKYCAGMMMCT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.05

logP 5.8365

PSA 100.75

MR 138.326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.38626

PM7_Total_Energy_ev -5676.47531

PM7_Electronic_Energy_ev -55752.46023

PM7_Dipole_Debye 5.70997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.514

PM7_COSMO_Area_square_ang 436.6

PM7_COSMO_Volue_cubic_ang 606.33

PM7_Electron_Affinity_ev 0.514

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.781

PM7_Global_Hardness_ev 3.8905

PM7_Global_Softness_ev 0.25703637064644647

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -0.972625

PM7_Electrophilicity_ev 2.493203990489654

OPENEYE_Name ~{N}-[4-[2-[allyl-[2-(1-naphthyloxy)ethyl]amino]ethyl]phenyl]-~{N}-methylsulfonyl-methanesulfonamide

SMILES c1ccc2c(c1)cccc2OCCN(CC=C)CCc3ccc(cc3)N(S(=O)(=O)C)S(=O)(=O)C

Canonical_SMILES C=CCN(CCc1ccc(cc1)N(S(=O)(=O)C)S(=O)(=O)C)CCOc1cccc2c1cccc2

InChI 1/C25H30N2O5S2/c1-4-17-26(19-20-32-25-11-7-9-22-8-5-6-10-24(22)25)18-16-21-12-14-23(15-13-21)27(33(2,28)29)34(3,30)31/h4-15H,1,16-20H2,2-3H3

InChI_3D 1S/C25H30N2O5S2/c1-4-17-26(19-20-32-25-11-7-9-22-8-5-6-10-24(22)25)18-16-21-12-14-23(15-13-21)27(33(2,28)29)34(3,30)31/h4-15H,1,16-20H2,2-3H3

AuxInfo 1/0/N:17,19,20,18,1,2,3,4,6,5,11,7,8,9,10,21,22,23,24,25,14,12,15,13,16,27,26,28,29,30,31,32,33,34/E:(2,3)(12,13)(14,15)(28,29,30,31)(33,34)/CRV:33.6,34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;;d17;;;s14;s18;s21;;s24;s15;s22s23s24;;;;;s16s25;s19s26d28d29;s20s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.8804,7.5006,0;.8546,7.5053,0;-.8831,8.5058,0;.8519,8.5105,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;-.0116,7.0054,0;-.0169,9.0158,0;2.6012,1.5124,0;-2.6003,3.4985,0;-1.7329,3.0008,0;-1.7543,11.0112,0;1.7098,11.0205,0;-.0089,6.0054,0;-.8682,3.5031,0;-.0062,5.0054,0;.8638,3.5078,0;1.7312,3.0101,0;-.0196,10.0158,0;-.0035,4.0055,0;-.3893,11.3809,0;-1.3846,9.6462,0;1.3474,9.6535,0;.3428,11.3828,0;2.5985,2.5124,0;-.887,10.5135,0;.8451,10.5181,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-1.3124,7.2488,0;1.2879,7.2558,0;-1.3175,8.7534,0;1.285,8.7603,0;3.9064,1.258,0;-3.0326,3.2474,0;-2.6016,3.9985,0;-1.7316,2.5008,0;-2.0032,10.5775,0;-1.5055,11.4449,0;-2.188,11.26,0;1.4586,11.4528,0;1.9609,10.5881,0;2.1421,11.2716,0;.4911,6.0068,0;-.5089,6.0041,0;-1.1194,3.9355,0;-.6171,3.0708,0;.4938,5.0068,0;-.5062,5.0041,0;.615,3.0741,0;1.1127,3.9414,0;1.98,3.4438,0;1.4823,2.5764,0;

Duplicates CHEMBL101034_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p0.sdf

Formula	C₂₅H₃₀N₂O₅S₂
MW	502.64
InChIKey	SABMKYCAGMMMCT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.05
logP	5.8365
PSA	100.75
MR	138.326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.38626
PM7_Total_Energy_ev	-5676.47531
PM7_Electronic_Energy_ev	-55752.46023
PM7_Dipole_Debye	5.70997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.514
PM7_COSMO_Area_square_ang	436.6
PM7_COSMO_Volue_cubic_ang	606.33
PM7_Electron_Affinity_ev	0.514
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.781
PM7_Global_Hardness_ev	3.8905
PM7_Global_Softness_ev	0.25703637064644647
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-0.972625
PM7_Electrophilicity_ev	2.493203990489654
OPENEYE_Name	~{N}-[4-[2-[allyl-[2-(1-naphthyloxy)ethyl]amino]ethyl]phenyl]-~{N}-methylsulfonyl-methanesulfonamide
SMILES	c1ccc2c(c1)cccc2OCCN(CC=C)CCc3ccc(cc3)N(S(=O)(=O)C)S(=O)(=O)C
Canonical_SMILES	C=CCN(CCc1ccc(cc1)N(S(=O)(=O)C)S(=O)(=O)C)CCOc1cccc2c1cccc2
InChI	1/C25H30N2O5S2/c1-4-17-26(19-20-32-25-11-7-9-22-8-5-6-10-24(22)25)18-16-21-12-14-23(15-13-21)27(33(2,28)29)34(3,30)31/h4-15H,1,16-20H2,2-3H3
InChI_3D	1S/C25H30N2O5S2/c1-4-17-26(19-20-32-25-11-7-9-22-8-5-6-10-24(22)25)18-16-21-12-14-23(15-13-21)27(33(2,28)29)34(3,30)31/h4-15H,1,16-20H2,2-3H3
AuxInfo	1/0/N:17,19,20,18,1,2,3,4,6,5,11,7,8,9,10,21,22,23,24,25,14,12,15,13,16,27,26,28,29,30,31,32,33,34/E:(2,3)(12,13)(14,15)(28,29,30,31)(33,34)/CRV:33.6,34.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;s3;d4s6;d5s12;s7d8;s9d10;d11s13;;d17;;;s14;s18;s21;;s24;s15;s22s23s24;;;;;s16s25;s19s26d28d29;s20s26d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;-.8804,7.5006,0;.8546,7.5053,0;-.8831,8.5058,0;.8519,8.5105,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;-.0116,7.0054,0;-.0169,9.0158,0;2.6012,1.5124,0;-2.6003,3.4985,0;-1.7329,3.0008,0;-1.7543,11.0112,0;1.7098,11.0205,0;-.0089,6.0054,0;-.8682,3.5031,0;-.0062,5.0054,0;.8638,3.5078,0;1.7312,3.0101,0;-.0196,10.0158,0;-.0035,4.0055,0;-.3893,11.3809,0;-1.3846,9.6462,0;1.3474,9.6535,0;.3428,11.3828,0;2.5985,2.5124,0;-.887,10.5135,0;.8451,10.5181,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;-1.3124,7.2488,0;1.2879,7.2558,0;-1.3175,8.7534,0;1.285,8.7603,0;3.9064,1.258,0;-3.0326,3.2474,0;-2.6016,3.9985,0;-1.7316,2.5008,0;-2.0032,10.5775,0;-1.5055,11.4449,0;-2.188,11.26,0;1.4586,11.4528,0;1.9609,10.5881,0;2.1421,11.2716,0;.4911,6.0068,0;-.5089,6.0041,0;-1.1194,3.9355,0;-.6171,3.0708,0;.4938,5.0068,0;-.5062,5.0041,0;.615,3.0741,0;1.1127,3.9414,0;1.98,3.4438,0;1.4823,2.5764,0;
Duplicates	CHEMBL101034_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101034_p0.sdf