CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191945 (2534296)

Formula C₁₉H₂₄N₄O₃S

MW 388.48

InChIKey IKIPASJKWCVTFK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

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 0

XLogP3 0

XLogP 1.42

logP 3.6464

PSA 94.37

MR 105.542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.29866

PM7_Total_Energy_ev -4464.7055

PM7_Electronic_Energy_ev -37956.00493

PM7_Dipole_Debye 6.24388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 370.07

PM7_COSMO_Volue_cubic_ang 468.22

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.3736763427414553

OPENEYE_Name ~{N}-(3-imidazol-1-ylpropyl)-4-(1-methylsulfonylindol-3-yl)butanamide

SMILES c1ccc2c(c1)c(cn2S(=O)(=O)C)CCCC(=O)NCCCn3ccnc3

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

InChI 1/C19H24N4O3S/c1-27(25,26)23-14-16(17-7-2-3-8-18(17)23)6-4-9-19(24)21-10-5-12-22-13-11-20-15-22/h2-3,7-8,11,13-15H,4-6,9-10,12H2,1H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H24N4O3S/c1-27(25,26)23-14-16(17-7-2-3-8-18(17)23)6-4-9-19(24)21-10-5-12-22-13-11-20-15-22/h2-3,7-8,11,13-15H,4-6,9-10,12H2,1H3,(H,21,24)

AuxInfo 1/1/N:13,1,2,16,17,14,3,4,15,19,5,18,6,7,8,10,9,11,12,20,23,21,22,24,25,26,27/E:(25,26)/F:m/E:m/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d7s9;d4s9;;;s10;s12;s14s15;;s17;s17;s5d8;s6s8s18;s7s11;s12s19;d12;;;s13s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9297,-4.1168,0;3.3118,3.219,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6945,0;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 CHEMBL5191945

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191945.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191945.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191945.sdf

Formula	C₁₉H₂₄N₄O₃S
MW	388.48
InChIKey	IKIPASJKWCVTFK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
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	0
XLogP3	0
XLogP	1.42
logP	3.6464
PSA	94.37
MR	105.542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.29866
PM7_Total_Energy_ev	-4464.7055
PM7_Electronic_Energy_ev	-37956.00493
PM7_Dipole_Debye	6.24388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	370.07
PM7_COSMO_Volue_cubic_ang	468.22
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.3736763427414553
OPENEYE_Name	~{N}-(3-imidazol-1-ylpropyl)-4-(1-methylsulfonylindol-3-yl)butanamide
SMILES	c1ccc2c(c1)c(cn2S(=O)(=O)C)CCCC(=O)NCCCn3ccnc3
Canonical_SMILES	O=C(NCCCn1cncc1)CCCc1cn(c2c1cccc2)S(=O)(=O)C
InChI	1/C19H24N4O3S/c1-27(25,26)23-14-16(17-7-2-3-8-18(17)23)6-4-9-19(24)21-10-5-12-22-13-11-20-15-22/h2-3,7-8,11,13-15H,4-6,9-10,12H2,1H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H24N4O3S/c1-27(25,26)23-14-16(17-7-2-3-8-18(17)23)6-4-9-19(24)21-10-5-12-22-13-11-20-15-22/h2-3,7-8,11,13-15H,4-6,9-10,12H2,1H3,(H,21,24)
AuxInfo	1/1/N:13,1,2,16,17,14,3,4,15,19,5,18,6,7,8,10,9,11,12,20,23,21,22,24,25,26,27/E:(25,26)/F:m/E:m/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3;d7s9;d4s9;;;s10;s12;s14s15;;s17;s17;s5d8;s6s8s18;s7s11;s12s19;d12;;;s13s22d25d26;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.1416,-9.7509,0;5.5573,-8.9393,0;3.2858,.5023,0;7.0984,-8.4413,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.9297,-4.1168,0;3.3118,3.219,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;5.9857,-10.2259,0;5.0573,-8.9387,0;3.7858,.5023,0;7.5037,-8.1486,0;2.8363,3.3735,0;3.7873,3.0645,0;3.4663,3.6945,0;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	CHEMBL5191945
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191945.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191945.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191945.sdf