CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195923_p0 (2538669)

Formula C₂₈H₂₉N₃O₄S

MW 503.61

InChIKey GIRBOLRGUDNLNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.79

logP 5.4585

PSA 91.24

MR 148.297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.95253

PM7_Total_Energy_ev -5745.79709

PM7_Electronic_Energy_ev -53138.93544

PM7_Dipole_Debye 6.91226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 485.57

PM7_COSMO_Volue_cubic_ang 607.59

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.5784609319839964

OPENEYE_Name ~{N}-[4-[[4-[2-(benzofuran-3-yl)acetyl]piperazin-1-yl]methyl]phenyl]-4-methyl-benzenesulfonamide

SMILES c1ccc2c(c1)c(co2)CC(=O)N3CCN(CC3)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)Cc1coc2c1cccc2

InChI 1/C28H29N3O4S/c1-21-6-12-25(13-7-21)36(33,34)29-24-10-8-22(9-11-24)19-30-14-16-31(17-15-30)28(32)18-23-20-35-27-5-3-2-4-26(23)27/h2-13,20,29H,14-19H2,1H3

InChI_3D 1S/C28H29N3O4S/c1-21-6-12-25(13-7-21)36(33,34)29-24-10-8-22(9-11-24)19-30-14-16-31(17-15-30)28(32)18-23-20-35-27-5-3-2-4-26(23)27/h2-13,20,29H,14-19H2,1H3

AuxInfo 1/0/N:26,1,2,3,10,6,7,4,5,8,9,11,12,24,25,22,23,27,28,13,15,16,17,18,20,14,19,21,31,30,29,32,33,34,35,36/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(33,34)/CRV:36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d6;s7;;d3;s6d7;s4d5;d13s14;s8d9;d10s14;s11d12;;;;s22;s23;s15;s17s21;s16;s21s22s23;s24s25s28;s18;d21;;;s13s19;s20s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;/rC:-.6101,-5.1975,0;-1.5939,-5.4067,0;-.3037,-4.2449,0;-.0001,4.0101,0;1.7349,4.0101,0;-1.7411,9.7807,0;-2.6086,8.2782,0;-.0001,5.0153,0;1.7349,5.0153,0;-2.2713,-4.6633,0;-.8706,9.2781,0;-1.7381,7.7756,0;-1.7847,-2.088,0;-.97,-3.4992,0;-2.6057,9.2782,0;.8674,3.5126,0;-.8647,-2.4976,0;.8674,5.523,0;-1.9549,-3.7086,0;-.8646,8.273,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.4717,9.7782,0;.0014,-1.9976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;1.7334,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;-2.4584,-2.8364,0;.0014,7.773,0;-.275,-5.5686,0;-1.747,-5.8826,0;.1854,-4.1412,0;-.4327,3.7595,0;2.1676,3.7595,0;-1.7418,10.2807,0;-3.042,8.0288,0;-.4338,5.264,0;2.1686,5.264,0;-2.7604,-4.7673,0;-.4383,9.5294,0;-1.7396,7.2756,0;-1.8888,-1.5989,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.7217,9.3452,0;-3.2217,10.2112,0;-3.9047,10.0282,0;-.2486,-1.5646,0;.2514,-2.4306,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;

Duplicates CHEMBL5195923_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p0.sdf

Formula	C₂₈H₂₉N₃O₄S
MW	503.61
InChIKey	GIRBOLRGUDNLNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.79
logP	5.4585
PSA	91.24
MR	148.297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.95253
PM7_Total_Energy_ev	-5745.79709
PM7_Electronic_Energy_ev	-53138.93544
PM7_Dipole_Debye	6.91226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	485.57
PM7_COSMO_Volue_cubic_ang	607.59
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.5784609319839964
OPENEYE_Name	~{N}-[4-[[4-[2-(benzofuran-3-yl)acetyl]piperazin-1-yl]methyl]phenyl]-4-methyl-benzenesulfonamide
SMILES	c1ccc2c(c1)c(co2)CC(=O)N3CCN(CC3)Cc4ccc(cc4)NS(=O)(=O)c5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)CN1CCN(CC1)C(=O)Cc1coc2c1cccc2
InChI	1/C28H29N3O4S/c1-21-6-12-25(13-7-21)36(33,34)29-24-10-8-22(9-11-24)19-30-14-16-31(17-15-30)28(32)18-23-20-35-27-5-3-2-4-26(23)27/h2-13,20,29H,14-19H2,1H3
InChI_3D	1S/C28H29N3O4S/c1-21-6-12-25(13-7-21)36(33,34)29-24-10-8-22(9-11-24)19-30-14-16-31(17-15-30)28(32)18-23-20-35-27-5-3-2-4-26(23)27/h2-13,20,29H,14-19H2,1H3
AuxInfo	1/0/N:26,1,2,3,10,6,7,4,5,8,9,11,12,24,25,22,23,27,28,13,15,16,17,18,20,14,19,21,31,30,29,32,33,34,35,36/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(33,34)/CRV:36.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s2;d6;s7;;d3;s6d7;s4d5;d13s14;s8d9;d10s14;s11d12;;;;s22;s23;s15;s17s21;s16;s21s22s23;s24s25s28;s18;d21;;;s13s19;s20s31d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s28;s28;s31;/rC:-.6101,-5.1975,0;-1.5939,-5.4067,0;-.3037,-4.2449,0;-.0001,4.0101,0;1.7349,4.0101,0;-1.7411,9.7807,0;-2.6086,8.2782,0;-.0001,5.0153,0;1.7349,5.0153,0;-2.2713,-4.6633,0;-.8706,9.2781,0;-1.7381,7.7756,0;-1.7847,-2.088,0;-.97,-3.4992,0;-2.6057,9.2782,0;.8674,3.5126,0;-.8647,-2.4976,0;.8674,5.523,0;-1.9549,-3.7086,0;-.8646,8.273,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.4717,9.7782,0;.0014,-1.9976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,7.273,0;1.7334,-1.9976,0;.5014,8.639,0;-.4986,6.907,0;-2.4584,-2.8364,0;.0014,7.773,0;-.275,-5.5686,0;-1.747,-5.8826,0;.1854,-4.1412,0;-.4327,3.7595,0;2.1676,3.7595,0;-1.7418,10.2807,0;-3.042,8.0288,0;-.4338,5.264,0;2.1686,5.264,0;-2.7604,-4.7673,0;-.4383,9.5294,0;-1.7396,7.2756,0;-1.8888,-1.5989,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-3.7217,9.3452,0;-3.2217,10.2112,0;-3.9047,10.0282,0;-.2486,-1.5646,0;.2514,-2.4306,0;1.3674,2.5126,0;.3674,2.5126,0;1.3004,7.523,0;
Duplicates	CHEMBL5195923_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195923_p0.sdf