CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104717_t1 (4910)

Formula C₁₈H₂₇ClN₄O₂S

MW 398.95

InChIKey XAHIBJZUOHRECW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 5.433

PSA 95.26

MR 106.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.62605

PM7_Total_Energy_ev -4354.41725

PM7_Electronic_Energy_ev -33163.8773

PM7_Dipole_Debye 4.93006

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.423

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 435.93

PM7_COSMO_Volue_cubic_ang 485.22

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 9.423

PM7_Energy_Gap_ev 8.881

PM7_Global_Hardness_ev 4.4405

PM7_Global_Softness_ev 0.22519986488008106

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.110125

PM7_Electrophilicity_ev 2.795327806553316

OPENEYE_Name ~{N}-[(4-chlorophenyl)methylsulfamoyl]-8-(1~{H}-imidazol-5-yl)octan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCCCCCc2cnc[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCCc1cnc[nH]1

InChI 1/C18H27ClN4O2S/c19-17-10-8-16(9-11-17)13-23-26(24,25)22-12-6-4-2-1-3-5-7-18-14-20-15-21-18/h8-11,14-15,22-23H,1-7,12-13H2,(H,20,21)/f/h21H

InChI_3D 1S/C18H27ClN4O2S/c19-17-10-8-16(9-11-17)13-23-26(24,25)22-12-6-4-2-1-3-5-7-18-14-20-15-21-18/h8-11,14-15,22-23H,1-7,12-13H2,(H,20,21)

AuxInfo 1/1/N:14,15,13,16,12,17,11,1,2,3,4,18,10,5,6,7,8,9,26,20,19,22,21,23,24,25/E:(8,9)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:53nCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s6s9;s5d6;s10;s18;;;s21s22d23d24;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;/rC:-12.9962,2.3366,0;-12.4607,3.9869,0;-13.9523,2.6469,0;-13.4168,4.2972,0;;1.3131,.9519,0;-12.2552,3.0082,0;-14.1675,3.6287,0;-.3065,.9519,0;-11.304,2.6996,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;-5.0624,2.4952,0;-6.0136,2.8038,0;-6.9647,3.1125,0;-7.9159,3.4211,0;.5007,1.5426,0;1.0014,0,0;-10.3529,2.3909,0;-8.8671,3.7298,0;-10.2794,3.8032,0;-8.9406,2.3175,0;-9.61,3.0603,0;-15.1186,3.9374,0;-12.8913,1.8478,0;-12.0887,4.3211,0;-14.3227,2.3111,0;-13.5195,4.7865,0;-.2944,-.4041,0;1.7888,1.1058,0;-11.1497,3.1752,0;-11.4584,2.224,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-5.2167,2.0196,0;-4.9081,2.9707,0;-6.1679,2.3282,0;-5.8592,3.2794,0;-7.1191,2.6369,0;-6.8104,3.588,0;-8.0702,2.9455,0;-7.7616,3.8967,0;.4999,2.0426,0;-10.2487,1.9019,0;-8.9712,4.2188,0;

Duplicates CHEMBL104717_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t1.sdf

Formula	C₁₈H₂₇ClN₄O₂S
MW	398.95
InChIKey	XAHIBJZUOHRECW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	5.433
PSA	95.26
MR	106.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.62605
PM7_Total_Energy_ev	-4354.41725
PM7_Electronic_Energy_ev	-33163.8773
PM7_Dipole_Debye	4.93006
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.423
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	435.93
PM7_COSMO_Volue_cubic_ang	485.22
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	9.423
PM7_Energy_Gap_ev	8.881
PM7_Global_Hardness_ev	4.4405
PM7_Global_Softness_ev	0.22519986488008106
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.110125
PM7_Electrophilicity_ev	2.795327806553316
OPENEYE_Name	~{N}-[(4-chlorophenyl)methylsulfamoyl]-8-(1~{H}-imidazol-5-yl)octan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCCCCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCCc1cnc[nH]1
InChI	1/C18H27ClN4O2S/c19-17-10-8-16(9-11-17)13-23-26(24,25)22-12-6-4-2-1-3-5-7-18-14-20-15-21-18/h8-11,14-15,22-23H,1-7,12-13H2,(H,20,21)/f/h21H
InChI_3D	1S/C18H27ClN4O2S/c19-17-10-8-16(9-11-17)13-23-26(24,25)22-12-6-4-2-1-3-5-7-18-14-20-15-21-18/h8-11,14-15,22-23H,1-7,12-13H2,(H,20,21)
AuxInfo	1/1/N:14,15,13,16,12,17,11,1,2,3,4,18,10,5,6,7,8,9,26,20,19,22,21,23,24,25/E:(8,9)(10,11)(24,25)/F:m/E:m/CRV:26.6/rA:53nCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s6s9;s5d6;s10;s18;;;s21s22d23d24;s8;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s21;s22;/rC:-12.9962,2.3366,0;-12.4607,3.9869,0;-13.9523,2.6469,0;-13.4168,4.2972,0;;1.3131,.9519,0;-12.2552,3.0082,0;-14.1675,3.6287,0;-.3065,.9519,0;-11.304,2.6996,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;-4.1112,2.1865,0;-5.0624,2.4952,0;-6.0136,2.8038,0;-6.9647,3.1125,0;-7.9159,3.4211,0;.5007,1.5426,0;1.0014,0,0;-10.3529,2.3909,0;-8.8671,3.7298,0;-10.2794,3.8032,0;-8.9406,2.3175,0;-9.61,3.0603,0;-15.1186,3.9374,0;-12.8913,1.8478,0;-12.0887,4.3211,0;-14.3227,2.3111,0;-13.5195,4.7865,0;-.2944,-.4041,0;1.7888,1.1058,0;-11.1497,3.1752,0;-11.4584,2.224,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-4.2655,1.7109,0;-3.9569,2.6621,0;-5.2167,2.0196,0;-4.9081,2.9707,0;-6.1679,2.3282,0;-5.8592,3.2794,0;-7.1191,2.6369,0;-6.8104,3.588,0;-8.0702,2.9455,0;-7.7616,3.8967,0;.4999,2.0426,0;-10.2487,1.9019,0;-8.9712,4.2188,0;
Duplicates	CHEMBL104717_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104717_t1.sdf