CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110793_p0 (11680)

Formula C₂₄H₃₀N₂O₄S

MW 442.57

InChIKey RNUUBPZBFUJPOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 5.5954

PSA 80.01

MR 123.884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.4539

PM7_Total_Energy_ev -5081.76777

PM7_Electronic_Energy_ev -46486.95989

PM7_Dipole_Debye 7.26297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.413

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 433.63

PM7_COSMO_Volue_cubic_ang 544.66

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 8.413

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.4945

PM7_Electronigativity_ev 4.4945

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.57758456679852

OPENEYE_Name ~{N}-[[5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrol-2-yl]methyl]-~{N}-[(2-methoxyphenyl)methyl]ethanamine

SMILES c1ccc(c(c1)CN(Cc2ccc([nH]2)c3cc(ccc3OC)S(=O)(=O)CC)CC)OC

Canonical_SMILES CCN(Cc1ccc([nH]1)c1cc(ccc1OC)S(=O)(=O)CC)Cc1ccccc1OC

InChI 1/C24H30N2O4S/c1-5-26(16-18-9-7-8-10-23(18)29-3)17-19-11-13-22(25-19)21-15-20(31(27,28)6-2)12-14-24(21)30-4/h7-15,25H,5-6,16-17H2,1-4H3

InChI_3D 1S/C24H30N2O4S/c1-5-26(16-18-9-7-8-10-23(18)29-3)17-19-11-13-22(25-19)21-15-20(31(27,28)6-2)12-14-24(21)30-4/h7-15,25H,5-6,16-17H2,1-4H3

AuxInfo 1/0/N:17,18,20,19,23,24,1,2,3,4,8,6,7,5,9,21,22,11,16,14,10,15,13,12,25,26,27,28,30,29,31/E:(27,28)/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;s9;d3;s5d10;d4s11;s6d9;d7s10;d8;;;;;s11;s16;s17;s18;s15s16;s21s22s23;;;s12s19;s13s20;s14s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:3.096,5.1722,0;4.0457,5.4855,0;2.8868,4.1943,0;4.7938,4.814,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;3.6348,3.5229,0;-1.4674,2.2382,0;4.5921,3.8293,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;4.7007,.2268,0;-5.1944,-1.1105,0;-.9305,3.8849,0;6.2869,3.4718,0;3.4256,2.545,0;2.2648,1.2595,0;3.9585,.897,0;-4.4505,-.4422,0;.5008,1.5426,0;3.2163,1.5672,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;5.3363,3.1613,0;-3.7067,.2262,0;2.7239,5.5062,0;4.1482,5.9749,0;2.4113,4.0398,0;5.2686,4.9707,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;5.0358,.5979,0;4.3656,-.1443,0;5.0718,-.1083,0;-5.5285,-.7386,0;-4.8602,-1.4824,0;-5.5663,-1.4447,0;-1.4197,3.7815,0;-.4413,3.9884,0;-1.0339,4.3741,0;6.1316,3.9471,0;6.4421,2.9965,0;6.7622,3.6271,0;2.9366,2.6497,0;3.9145,2.4404,0;2.4186,.7837,0;2.1109,1.7352,0;4.2936,1.2681,0;3.6234,.5259,0;-4.1163,-.8141,0;-4.7847,-.0702,0;.5,2.0426,0;

Duplicates CHEMBL110793_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110793_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110793_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110793_p0.sdf

Formula	C₂₄H₃₀N₂O₄S
MW	442.57
InChIKey	RNUUBPZBFUJPOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	5.5954
PSA	80.01
MR	123.884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.4539
PM7_Total_Energy_ev	-5081.76777
PM7_Electronic_Energy_ev	-46486.95989
PM7_Dipole_Debye	7.26297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.413
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	433.63
PM7_COSMO_Volue_cubic_ang	544.66
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	8.413
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.4945
PM7_Electronigativity_ev	4.4945
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.57758456679852
OPENEYE_Name	~{N}-[[5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrol-2-yl]methyl]-~{N}-[(2-methoxyphenyl)methyl]ethanamine
SMILES	c1ccc(c(c1)CN(Cc2ccc([nH]2)c3cc(ccc3OC)S(=O)(=O)CC)CC)OC
Canonical_SMILES	CCN(Cc1ccc([nH]1)c1cc(ccc1OC)S(=O)(=O)CC)Cc1ccccc1OC
InChI	1/C24H30N2O4S/c1-5-26(16-18-9-7-8-10-23(18)29-3)17-19-11-13-22(25-19)21-15-20(31(27,28)6-2)12-14-24(21)30-4/h7-15,25H,5-6,16-17H2,1-4H3
InChI_3D	1S/C24H30N2O4S/c1-5-26(16-18-9-7-8-10-23(18)29-3)17-19-11-13-22(25-19)21-15-20(31(27,28)6-2)12-14-24(21)30-4/h7-15,25H,5-6,16-17H2,1-4H3
AuxInfo	1/0/N:17,18,20,19,23,24,1,2,3,4,8,6,7,5,9,21,22,11,16,14,10,15,13,12,25,26,27,28,30,29,31/E:(27,28)/CRV:31.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;;s9;d3;s5d10;d4s11;s6d9;d7s10;d8;;;;;s11;s16;s17;s18;s15s16;s21s22s23;;;s12s19;s13s20;s14s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:3.096,5.1722,0;4.0457,5.4855,0;2.8868,4.1943,0;4.7938,4.814,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;-1.2577,1.2604,0;3.6348,3.5229,0;-1.4674,2.2382,0;4.5921,3.8293,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;4.7007,.2268,0;-5.1944,-1.1105,0;-.9305,3.8849,0;6.2869,3.4718,0;3.4256,2.545,0;2.2648,1.2595,0;3.9585,.897,0;-4.4505,-.4422,0;.5008,1.5426,0;3.2163,1.5672,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;5.3363,3.1613,0;-3.7067,.2262,0;2.7239,5.5062,0;4.1482,5.9749,0;2.4113,4.0398,0;5.2686,4.9707,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;5.0358,.5979,0;4.3656,-.1443,0;5.0718,-.1083,0;-5.5285,-.7386,0;-4.8602,-1.4824,0;-5.5663,-1.4447,0;-1.4197,3.7815,0;-.4413,3.9884,0;-1.0339,4.3741,0;6.1316,3.9471,0;6.4421,2.9965,0;6.7622,3.6271,0;2.9366,2.6497,0;3.9145,2.4404,0;2.4186,.7837,0;2.1109,1.7352,0;4.2936,1.2681,0;3.6234,.5259,0;-4.1163,-.8141,0;-4.7847,-.0702,0;.5,2.0426,0;
Duplicates	CHEMBL110793_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110793_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110793_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110793_p0.sdf