CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194998 (2537661)

Formula C₂₈H₂₈N₄O₃S

MW 500.61

InChIKey OHPCVDUIJYVHFR-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.1

logP 6.2289

PSA 94.37

MR 141.892

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.89379

PM7_Total_Energy_ev -5623.47513

PM7_Electronic_Energy_ev -57124.66625

PM7_Dipole_Debye 4.46451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.671

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 429.07

PM7_COSMO_Volue_cubic_ang 618.01

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 8.671

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -5.068

PM7_Electronigativity_ev 5.068

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 3.564338606716625

OPENEYE_Name ~{N}-(3-imidazol-1-ylpropyl)-4-[1-(1-naphthylsulfonyl)indol-3-yl]butanamide

SMILES c1ccc2c(c1)cccc2S(=O)(=O)n3cc(c4c3cccc4)CCCC(=O)NCCCn5ccnc5

Canonical_SMILES O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1cccc2c1cccc2

InChI 1/C28H28N4O3S/c33-28(30-16-7-18-31-19-17-29-21-31)15-6-10-23-20-32(26-13-4-3-11-24(23)26)36(34,35)27-14-5-9-22-8-1-2-12-25(22)27/h1-5,8-9,11-14,17,19-21H,6-7,10,15-16,18H2,(H,30,33)/f/h30H

InChI_3D 1S/C28H28N4O3S/c33-28(30-16-7-18-31-19-17-29-21-31)15-6-10-23-20-32(26-13-4-3-11-24(23)26)36(34,35)27-14-5-9-22-8-1-2-12-25(22)27/h1-5,8-9,11-14,17,19-21H,6-7,10,15-16,18H2,(H,30,33)

AuxInfo 1/1/N:1,2,3,4,5,25,26,6,9,23,8,7,10,11,24,28,12,27,13,14,15,16,19,18,17,20,21,22,29,32,30,31,33,34,35,36/E:(34,35)/F:m/E:m/CRV:36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s4;s5;;d12;;;d6s9;d7s16;d8;d14s18;d10s18;d11s17;;s19;s22;s23s24;;s26;s26;s12d15;s13s15s27;s14s20;s22s28;d22;;;s21s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:6.4865,4.5591,0;6.1732,3.6034,0;;0,1.0058,0;3.1839,5.6395,0;5.8169,5.3025,0;5.1903,3.3913,0;.868,-.4978,0;4.1677,5.8443,0;.868,1.5138,0;2.8719,4.6835,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;4.8358,5.1002,0;4.5238,4.1442,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5436,3.9323,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;6.9757,4.6624,0;6.5078,3.2319,0;-.4327,-.2506,0;-.4337,1.2545,0;2.8504,6.012,0;5.9728,5.7775,0;5.0345,2.9162,0;.8677,-.9978,0;4.3235,6.3194,0;.868,2.0138,0;2.3825,4.5807,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;

Duplicates CHEMBL5194998

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194998.sdf

Formula	C₂₈H₂₈N₄O₃S
MW	500.61
InChIKey	OHPCVDUIJYVHFR-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.1
logP	6.2289
PSA	94.37
MR	141.892
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.89379
PM7_Total_Energy_ev	-5623.47513
PM7_Electronic_Energy_ev	-57124.66625
PM7_Dipole_Debye	4.46451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.671
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	429.07
PM7_COSMO_Volue_cubic_ang	618.01
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	8.671
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-5.068
PM7_Electronigativity_ev	5.068
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	3.564338606716625
OPENEYE_Name	~{N}-(3-imidazol-1-ylpropyl)-4-[1-(1-naphthylsulfonyl)indol-3-yl]butanamide
SMILES	c1ccc2c(c1)cccc2S(=O)(=O)n3cc(c4c3cccc4)CCCC(=O)NCCCn5ccnc5
Canonical_SMILES	O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)c1cccc2c1cccc2
InChI	1/C28H28N4O3S/c33-28(30-16-7-18-31-19-17-29-21-31)15-6-10-23-20-32(26-13-4-3-11-24(23)26)36(34,35)27-14-5-9-22-8-1-2-12-25(22)27/h1-5,8-9,11-14,17,19-21H,6-7,10,15-16,18H2,(H,30,33)/f/h30H
InChI_3D	1S/C28H28N4O3S/c33-28(30-16-7-18-31-19-17-29-21-31)15-6-10-23-20-32(26-13-4-3-11-24(23)26)36(34,35)27-14-5-9-22-8-1-2-12-25(22)27/h1-5,8-9,11-14,17,19-21H,6-7,10,15-16,18H2,(H,30,33)
AuxInfo	1/1/N:1,2,3,4,5,25,26,6,9,23,8,7,10,11,24,28,12,27,13,14,15,16,19,18,17,20,21,22,29,32,30,31,33,34,35,36/E:(34,35)/F:m/E:m/CRV:36.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s4;s5;;d12;;;d6s9;d7s16;d8;d14s18;d10s18;d11s17;;s19;s22;s23s24;;s26;s26;s12d15;s13s15s27;s14s20;s22s28;d22;;;s21s31d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:6.4865,4.5591,0;6.1732,3.6034,0;;0,1.0058,0;3.1839,5.6395,0;5.8169,5.3025,0;5.1903,3.3913,0;.868,-.4978,0;4.1677,5.8443,0;.868,1.5138,0;2.8719,4.6835,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;4.8358,5.1002,0;4.5238,4.1442,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.5436,3.9323,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.6207,-3.1657,0;3.3117,-2.2146,0;5.5258,-6.2269,0;5.8347,-7.178,0;5.2168,-5.2758,0;7.0945,-9.4429,0;6.1437,-8.129,0;2.6938,1.3169,0;4.9078,-4.3247,0;3.2605,-4.8599,0;3.9539,1.959,0;2.0517,2.577,0;3.0028,2.268,0;6.9757,4.6624,0;6.5078,3.2319,0;-.4327,-.2506,0;-.4337,1.2545,0;2.8504,6.012,0;5.9728,5.7775,0;5.0345,2.9162,0;.8677,-.9978,0;4.3235,6.3194,0;.868,2.0138,0;2.3825,4.5807,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.1452,-3.3202,0;4.0962,-3.0112,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.0502,-6.3814,0;6.0013,-6.0724,0;6.3103,-7.0235,0;5.3592,-7.3324,0;4.7413,-5.4303,0;5.6923,-5.1213,0;5.2424,-3.9532,0;
Duplicates	CHEMBL5194998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194998.sdf