CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189186_p0 (2531239)

Formula C₂₁H₂₆N₄O₃S

MW 414.52

InChIKey FHULMXPFERJCQP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

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 0

XLogP3 0

XLogP 2.22

logP 2.9912

PSA 86.79

MR 121.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.2168

PM7_Total_Energy_ev -4737.47519

PM7_Electronic_Energy_ev -40764.17372

PM7_Dipole_Debye 7.26847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 408.91

PM7_COSMO_Volue_cubic_ang 488.06

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 2.3991649976156415

OPENEYE_Name 3-[3-[4-(p-tolylsulfonyl)piperazin-1-yl]propyl]-1~{H}-benzimidazol-2-one

SMILES c1ccc2c(c1)[nH]c(=O)n2CCCN3CCN(CC3)S(=O)(=O)c4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2

InChI 1/C21H26N4O3S/c1-17-7-9-18(10-8-17)29(27,28)24-15-13-23(14-16-24)11-4-12-25-20-6-3-2-5-19(20)22-21(25)26/h2-3,5-10H,4,11-16H2,1H3,(H,22,26)/f/h22H

InChI_3D 1S/C21H26N4O3S/c1-17-7-9-18(10-8-17)29(27,28)24-15-13-23(14-16-24)11-4-12-25-20-6-3-2-5-19(20)22-21(25)26/h2-3,5-10H,4,11-16H2,1H3,(H,22,26)

AuxInfo 1/1/N:18,1,2,19,5,6,3,4,7,8,21,20,14,15,16,17,9,12,10,11,13,22,24,25,23,26,27,28,29/E:(7,8)(9,10)(13,14)(15,16)(27,28)/F:m/E:m/CRV:29.6/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;s9;;s19;s19;s10s13;s11s13s20;s14s15s21;s16s17;d13;;;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;0,-1.0058,0;4.8111,-10.6436,0;6.4612,-10.1075,0;.868,.5079,0;.868,-1.5037,0;4.5005,-9.6876,0;6.1506,-9.1515,0;5.7899,-10.8487,0;1.736,0,0;1.736,-1.0071,0;5.1687,-8.9367,0;3.2858,-.5036,0;4.9084,-5.3279,0;3.2585,-5.8639,0;5.2189,-6.2839,0;3.569,-6.8199,0;6.0988,-11.7998,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;3.9297,-5.1227,0;4.5508,-7.0345,0;4.2858,-.5035,0;3.9087,-8.2946,0;5.8108,-7.6766,0;4.8597,-7.9856,0;-.4337,.2487,0;-.4327,-1.2564,0;4.4771,-11.0156,0;6.9501,-10.2122,0;.868,1.0079,0;.8677,-2.0037,0;4.0112,-9.585,0;6.4863,-8.7809,0;4.9249,-4.8282,0;5.4035,-5.2579,0;2.8168,-6.0982,0;2.9514,-5.4694,0;5.66,-6.0483,0;5.5283,-6.6767,0;3.5496,-7.3195,0;3.0737,-6.8885,0;6.5744,-11.6453,0;5.6233,-11.9543,0;6.2533,-12.2753,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8483,.7865,0;

Duplicates CHEMBL5189186_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p0.sdf

Formula	C₂₁H₂₆N₄O₃S
MW	414.52
InChIKey	FHULMXPFERJCQP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
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	0
XLogP3	0
XLogP	2.22
logP	2.9912
PSA	86.79
MR	121.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.2168
PM7_Total_Energy_ev	-4737.47519
PM7_Electronic_Energy_ev	-40764.17372
PM7_Dipole_Debye	7.26847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	408.91
PM7_COSMO_Volue_cubic_ang	488.06
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	2.3991649976156415
OPENEYE_Name	3-[3-[4-(p-tolylsulfonyl)piperazin-1-yl]propyl]-1~{H}-benzimidazol-2-one
SMILES	c1ccc2c(c1)[nH]c(=O)n2CCCN3CCN(CC3)S(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)CCCn1c(=O)[nH]c2c1cccc2
InChI	1/C21H26N4O3S/c1-17-7-9-18(10-8-17)29(27,28)24-15-13-23(14-16-24)11-4-12-25-20-6-3-2-5-19(20)22-21(25)26/h2-3,5-10H,4,11-16H2,1H3,(H,22,26)/f/h22H
InChI_3D	1S/C21H26N4O3S/c1-17-7-9-18(10-8-17)29(27,28)24-15-13-23(14-16-24)11-4-12-25-20-6-3-2-5-19(20)22-21(25)26/h2-3,5-10H,4,11-16H2,1H3,(H,22,26)
AuxInfo	1/1/N:18,1,2,19,5,6,3,4,7,8,21,20,14,15,16,17,9,12,10,11,13,22,24,25,23,26,27,28,29/E:(7,8)(9,10)(13,14)(15,16)(27,28)/F:m/E:m/CRV:29.6/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;;s14;s15;s9;;s19;s19;s10s13;s11s13s20;s14s15s21;s16s17;d13;;;s12s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:;0,-1.0058,0;4.8111,-10.6436,0;6.4612,-10.1075,0;.868,.5079,0;.868,-1.5037,0;4.5005,-9.6876,0;6.1506,-9.1515,0;5.7899,-10.8487,0;1.736,0,0;1.736,-1.0071,0;5.1687,-8.9367,0;3.2858,-.5036,0;4.9084,-5.3279,0;3.2585,-5.8639,0;5.2189,-6.2839,0;3.569,-6.8199,0;6.0988,-11.7998,0;3.3117,-3.2205,0;3.0028,-2.2695,0;3.6207,-4.1716,0;2.6938,.311,0;2.6938,-1.3184,0;3.9297,-5.1227,0;4.5508,-7.0345,0;4.2858,-.5035,0;3.9087,-8.2946,0;5.8108,-7.6766,0;4.8597,-7.9856,0;-.4337,.2487,0;-.4327,-1.2564,0;4.4771,-11.0156,0;6.9501,-10.2122,0;.868,1.0079,0;.8677,-2.0037,0;4.0112,-9.585,0;6.4863,-8.7809,0;4.9249,-4.8282,0;5.4035,-5.2579,0;2.8168,-6.0982,0;2.9514,-5.4694,0;5.66,-6.0483,0;5.5283,-6.6767,0;3.5496,-7.3195,0;3.0737,-6.8885,0;6.5744,-11.6453,0;5.6233,-11.9543,0;6.2533,-12.2753,0;3.7873,-3.0661,0;2.8362,-3.375,0;2.5272,-2.424,0;3.4783,-2.115,0;4.0962,-4.0171,0;3.1452,-4.3261,0;2.8483,.7865,0;
Duplicates	CHEMBL5189186_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189186_p0.sdf