CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112268_p0 (13432)

Formula C₂₄H₃₀N₂O₃S

MW 426.57

InChIKey DYDVACJMXCMPDV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 5.8952

PSA 70.78

MR 122.358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.94943

PM7_Total_Energy_ev -4787.07221

PM7_Electronic_Energy_ev -43854.05613

PM7_Dipole_Debye 7.79684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.595

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 430.49

PM7_COSMO_Volue_cubic_ang 540.01

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.595

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.59

PM7_Electronigativity_ev 4.59

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 2.6302247191011237

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

SMILES c1cc(cc(c1)CN(Cc2ccc([nH]2)c3cc(ccc3OC)S(=O)(=O)CC)CC)C

Canonical_SMILES CCN(Cc1ccc([nH]1)c1cc(ccc1OC)S(=O)(=O)CC)Cc1cccc(c1)C

InChI 1/C24H30N2O3S/c1-5-26(16-19-9-7-8-18(3)14-19)17-20-10-12-23(25-20)22-15-21(30(27,28)6-2)11-13-24(22)29-4/h7-15,25H,5-6,16-17H2,1-4H3

InChI_3D 1S/C24H30N2O3S/c1-5-26(16-19-9-7-8-18(3)14-19)17-20-10-12-23(25-20)22-15-21(30(27,28)6-2)11-13-24(22)29-4/h7-15,25H,5-6,16-17H2,1-4H3

AuxInfo 1/0/N:18,19,17,20,23,24,1,2,3,7,5,6,4,9,8,21,22,11,12,16,14,10,15,13,25,26,27,28,29,30/E:(27,28)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;;;s8;s2d9;d3s9;s4d10;s5d8;d6s10;d7;s11;;;;s12;s16;s18;s19;s15s16;s21s22s23;;;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:5.9558,-1.2002,0;6.9064,-.8897,0;5.2098,-.5265,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;6.3725,.7612,0;-1.2577,1.2604,0;7.1186,.0875,0;5.4143,.4576,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;8.0705,.3939,0;4.3485,3.7536,0;-5.1944,-1.1105,0;-.9305,3.8849,0;4.6721,1.1278,0;2.9784,1.4902,0;4.1392,2.7758,0;-4.4505,-.4422,0;.5008,1.5426,0;3.9299,1.7979,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;-3.7067,.2262,0;5.8519,-1.6893,0;7.2775,-1.2248,0;4.7345,-.6818,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;6.4786,1.2498,0;7.9173,.8698,0;8.2236,-.0821,0;8.5465,.547,0;3.8595,3.8583,0;4.8374,3.649,0;4.4531,4.2426,0;-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;4.337,.7567,0;5.0072,1.4989,0;2.8246,1.966,0;3.1322,1.0145,0;4.6281,2.6711,0;3.6502,2.8804,0;-4.1163,-.8141,0;-4.7847,-.0702,0;.5,2.0426,0;

Duplicates CHEMBL112268_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p0.sdf

Formula	C₂₄H₃₀N₂O₃S
MW	426.57
InChIKey	DYDVACJMXCMPDV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	5.8952
PSA	70.78
MR	122.358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.94943
PM7_Total_Energy_ev	-4787.07221
PM7_Electronic_Energy_ev	-43854.05613
PM7_Dipole_Debye	7.79684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.595
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	430.49
PM7_COSMO_Volue_cubic_ang	540.01
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.595
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.59
PM7_Electronigativity_ev	4.59
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	2.6302247191011237
OPENEYE_Name	~{N}-[[5-(5-ethylsulfonyl-2-methoxy-phenyl)-1~{H}-pyrrol-2-yl]methyl]-~{N}-(m-tolylmethyl)ethanamine
SMILES	c1cc(cc(c1)CN(Cc2ccc([nH]2)c3cc(ccc3OC)S(=O)(=O)CC)CC)C
Canonical_SMILES	CCN(Cc1ccc([nH]1)c1cc(ccc1OC)S(=O)(=O)CC)Cc1cccc(c1)C
InChI	1/C24H30N2O3S/c1-5-26(16-19-9-7-8-18(3)14-19)17-20-10-12-23(25-20)22-15-21(30(27,28)6-2)11-13-24(22)29-4/h7-15,25H,5-6,16-17H2,1-4H3
InChI_3D	1S/C24H30N2O3S/c1-5-26(16-19-9-7-8-18(3)14-19)17-20-10-12-23(25-20)22-15-21(30(27,28)6-2)11-13-24(22)29-4/h7-15,25H,5-6,16-17H2,1-4H3
AuxInfo	1/0/N:18,19,17,20,23,24,1,2,3,7,5,6,4,9,8,21,22,11,12,16,14,10,15,13,25,26,27,28,29,30/E:(27,28)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;;;s8;s2d9;d3s9;s4d10;s5d8;d6s10;d7;s11;;;;s12;s16;s18;s19;s15s16;s21s22s23;;;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:5.9558,-1.2002,0;6.9064,-.8897,0;5.2098,-.5265,0;-2.4173,2.551,0;-3.165,1.8792,0;;1.0015,0,0;-2.0054,.5886,0;6.3725,.7612,0;-1.2577,1.2604,0;7.1186,.0875,0;5.4143,.4576,0;-1.4674,2.2382,0;-2.9628,.8945,0;-.3065,.9518,0;1.3133,.9518,0;8.0705,.3939,0;4.3485,3.7536,0;-5.1944,-1.1105,0;-.9305,3.8849,0;4.6721,1.1278,0;2.9784,1.4902,0;4.1392,2.7758,0;-4.4505,-.4422,0;.5008,1.5426,0;3.9299,1.7979,0;-4.375,.97,0;-3.0383,-.5177,0;-.7236,2.9066,0;-3.7067,.2262,0;5.8519,-1.6893,0;7.2775,-1.2248,0;4.7345,-.6818,0;-2.52,3.0403,0;-3.6399,2.0356,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.9005,.0997,0;6.4786,1.2498,0;7.9173,.8698,0;8.2236,-.0821,0;8.5465,.547,0;3.8595,3.8583,0;4.8374,3.649,0;4.4531,4.2426,0;-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;4.337,.7567,0;5.0072,1.4989,0;2.8246,1.966,0;3.1322,1.0145,0;4.6281,2.6711,0;3.6502,2.8804,0;-4.1163,-.8141,0;-4.7847,-.0702,0;.5,2.0426,0;
Duplicates	CHEMBL112268_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112268_p0.sdf