CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100452_p0 (469)

Formula C₂₂H₂₉N₃O₃S

MW 415.55

InChIKey JIAJVMIFZOMEGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 4.4142

PSA 81.26

MR 123.361

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.04988

PM7_Total_Energy_ev -4714.18715

PM7_Electronic_Energy_ev -43617.85864

PM7_Dipole_Debye 4.52106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.464

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 391.61

PM7_COSMO_Volue_cubic_ang 512.36

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 8.464

PM7_Energy_Gap_ev 7.986

PM7_Global_Hardness_ev 3.993

PM7_Global_Softness_ev 0.25043826696719257

PM7_Chemical_Potential_ev -4.471

PM7_Electronigativity_ev 4.471

PM7_Back_Donation_Energy_ev -0.99825

PM7_Electrophilicity_ev 2.503110568494866

OPENEYE_Name ~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4

Canonical_SMILES Oc1c(CN2CCCC2)cc(cc1CN1CCCC1)NS(=O)(=O)c1ccccc1

InChI 1/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2

InChI_3D 1S/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2

AuxInfo 1/0/N:1,2,3,13,14,15,16,4,5,17,18,19,20,6,7,21,22,8,9,10,12,11,25,23,24,28,26,27,29/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(24,25)(27,28)/CRV:29.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;s8d9;d4s5;;s13;;s15;s13;s14;s15;s16;s8;s9;s17s18s21;s19s20s22;s10;;;s11;s12s25d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;/rC:2.89,9.9272,0;3.7568,9.4285,0;2.0218,9.431,0;3.7554,8.4233,0;2.0204,8.4258,0;1.369,4.044,0;.5036,5.5477,0;.4977,3.5426,0;-.3676,5.0464,0;1.3675,5.044,0;-.375,4.0413,0;2.8871,7.9168,0;;1.0015,0,0;-3.1737,7.2653,0;-3.6795,6.401,0;-.3065,.9518,0;1.3133,.9518,0;-2.1974,7.0491,0;-3.0156,5.6511,0;.4993,2.5426,0;-1.2315,5.5502,0;.5008,1.5426,0;-2.0953,6.0539,0;2.8843,5.9168,0;3.8857,6.9154,0;1.8857,6.9183,0;-1.2417,3.5425,0;2.8857,6.9168,0;2.8907,10.4272,0;4.1898,9.6785,0;1.5895,9.6822,0;4.1887,8.174,0;1.5863,8.1777,0;1.802,3.794,0;.5051,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6291,7.4718,0;-3.0155,7.7397,0;-4.0169,6.0319,0;-4.0821,6.6976,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1419,7.546,0;-1.6974,7.0469,0;-2.7686,5.2164,0;-3.4223,5.3603,0;.9993,2.5434,0;-.0007,2.5418,0;-1.4833,5.1183,0;-.9796,5.9821,0;3.3169,5.6662,0;-1.2424,3.0425,0;

Duplicates CHEMBL100452_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p0.sdf

Formula	C₂₂H₂₉N₃O₃S
MW	415.55
InChIKey	JIAJVMIFZOMEGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	4.4142
PSA	81.26
MR	123.361
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.04988
PM7_Total_Energy_ev	-4714.18715
PM7_Electronic_Energy_ev	-43617.85864
PM7_Dipole_Debye	4.52106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.464
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	391.61
PM7_COSMO_Volue_cubic_ang	512.36
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	8.464
PM7_Energy_Gap_ev	7.986
PM7_Global_Hardness_ev	3.993
PM7_Global_Softness_ev	0.25043826696719257
PM7_Chemical_Potential_ev	-4.471
PM7_Electronigativity_ev	4.471
PM7_Back_Donation_Energy_ev	-0.99825
PM7_Electrophilicity_ev	2.503110568494866
OPENEYE_Name	~{N}-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2cc(c(c(c2)CN3CCCC3)O)CN4CCCC4
Canonical_SMILES	Oc1c(CN2CCCC2)cc(cc1CN1CCCC1)NS(=O)(=O)c1ccccc1
InChI	1/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2
InChI_3D	1S/C22H29N3O3S/c26-22-18(16-24-10-4-5-11-24)14-20(15-19(22)17-25-12-6-7-13-25)23-29(27,28)21-8-2-1-3-9-21/h1-3,8-9,14-15,23,26H,4-7,10-13,16-17H2
AuxInfo	1/0/N:1,2,3,13,14,15,16,4,5,17,18,19,20,6,7,21,22,8,9,10,12,11,25,23,24,28,26,27,29/E:(2,3)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(24,25)(27,28)/CRV:29.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;s8d9;d4s5;;s13;;s15;s13;s14;s15;s16;s8;s9;s17s18s21;s19s20s22;s10;;;s11;s12s25d26d27;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s28;/rC:2.89,9.9272,0;3.7568,9.4285,0;2.0218,9.431,0;3.7554,8.4233,0;2.0204,8.4258,0;1.369,4.044,0;.5036,5.5477,0;.4977,3.5426,0;-.3676,5.0464,0;1.3675,5.044,0;-.375,4.0413,0;2.8871,7.9168,0;;1.0015,0,0;-3.1737,7.2653,0;-3.6795,6.401,0;-.3065,.9518,0;1.3133,.9518,0;-2.1974,7.0491,0;-3.0156,5.6511,0;.4993,2.5426,0;-1.2315,5.5502,0;.5008,1.5426,0;-2.0953,6.0539,0;2.8843,5.9168,0;3.8857,6.9154,0;1.8857,6.9183,0;-1.2417,3.5425,0;2.8857,6.9168,0;2.8907,10.4272,0;4.1898,9.6785,0;1.5895,9.6822,0;4.1887,8.174,0;1.5863,8.1777,0;1.802,3.794,0;.5051,6.0477,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.6291,7.4718,0;-3.0155,7.7397,0;-4.0169,6.0319,0;-4.0821,6.6976,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-2.1419,7.546,0;-1.6974,7.0469,0;-2.7686,5.2164,0;-3.4223,5.3603,0;.9993,2.5434,0;-.0007,2.5418,0;-1.4833,5.1183,0;-.9796,5.9821,0;3.3169,5.6662,0;-1.2424,3.0425,0;
Duplicates	CHEMBL100452_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100452_p0.sdf