CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107073_t1 (7514)

Formula C₂₀H₃₁ClN₄O₂S

MW 427

InChIKey QPAMPWHQHSLCJY-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 11

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 4.96

logP 6.2132

PSA 95.26

MR 115.688

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.88753

PM7_Total_Energy_ev -4654.30628

PM7_Electronic_Energy_ev -36289.14566

PM7_Dipole_Debye 5.09081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 475.21

PM7_COSMO_Volue_cubic_ang 525.89

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.798690739480549

OPENEYE_Name ~{N}-[(4-chlorophenyl)methylsulfamoyl]-10-(1~{H}-imidazol-5-yl)decan-1-amine

SMILES c1cc(ccc1CNS(=O)(=O)NCCCCCCCCCCc2cnc[nH]2)Cl

Canonical_SMILES Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCCCCc1[nH]cnc1

InChI 1/C20H31ClN4O2S/c21-19-12-10-18(11-13-19)15-25-28(26,27)24-14-8-6-4-2-1-3-5-7-9-20-16-22-17-23-20/h10-13,16-17,24-25H,1-9,14-15H2,(H,22,23)/f/h23H

InChI_3D 1S/C20H31ClN4O2S/c21-19-12-10-18(11-13-19)15-25-28(26,27)24-14-8-6-4-2-1-3-5-7-9-20-16-22-17-23-20/h10-13,16-17,24-25H,1-9,14-15H2,(H,22,23)

AuxInfo 1/1/N:15,16,14,17,13,18,12,19,11,1,2,3,4,20,10,5,6,7,8,9,28,22,21,24,23,25,26,27/E:(10,11)(12,13)(26,27)/F:m/E:m/CRV:28.6/rA:59nCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6s9;s5d6;s10;s20;;;s23s24d25d26;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;s19;s20;s20;s21;s23;s24;/rC:-14.8985,2.9539,0;-14.363,4.6042,0;-15.8546,3.2642,0;-15.3191,4.9145,0;;1.3131,.9519,0;-14.1576,3.6255,0;-16.0698,4.246,0;-.3065,.9519,0;-13.2064,3.3169,0;-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;-8.8671,3.7298,0;-9.8183,4.0384,0;.5007,1.5426,0;1.0014,0,0;-12.2552,3.0082,0;-10.7694,4.3471,0;-12.1817,4.4205,0;-10.8429,2.9348,0;-11.5123,3.6776,0;-17.021,4.5547,0;-14.7937,2.4651,0;-13.9911,4.9384,0;-16.2251,2.9284,0;-15.4218,5.4038,0;-.2944,-.4041,0;1.7888,1.1058,0;-13.0521,3.7925,0;-13.3607,2.8413,0;-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;-9.0214,3.2542,0;-8.7128,4.2053,0;-9.9726,3.5628,0;-9.6639,4.514,0;.4999,2.0426,0;-12.1511,2.5192,0;-10.8736,4.8361,0;

Duplicates CHEMBL107073_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t1.sdf

Formula	C₂₀H₃₁ClN₄O₂S
MW	427
InChIKey	QPAMPWHQHSLCJY-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	11
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	4.96
logP	6.2132
PSA	95.26
MR	115.688
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.88753
PM7_Total_Energy_ev	-4654.30628
PM7_Electronic_Energy_ev	-36289.14566
PM7_Dipole_Debye	5.09081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	475.21
PM7_COSMO_Volue_cubic_ang	525.89
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.798690739480549
OPENEYE_Name	~{N}-[(4-chlorophenyl)methylsulfamoyl]-10-(1~{H}-imidazol-5-yl)decan-1-amine
SMILES	c1cc(ccc1CNS(=O)(=O)NCCCCCCCCCCc2cnc[nH]2)Cl
Canonical_SMILES	Clc1ccc(cc1)CNS(=O)(=O)NCCCCCCCCCCc1[nH]cnc1
InChI	1/C20H31ClN4O2S/c21-19-12-10-18(11-13-19)15-25-28(26,27)24-14-8-6-4-2-1-3-5-7-9-20-16-22-17-23-20/h10-13,16-17,24-25H,1-9,14-15H2,(H,22,23)/f/h23H
InChI_3D	1S/C20H31ClN4O2S/c21-19-12-10-18(11-13-19)15-25-28(26,27)24-14-8-6-4-2-1-3-5-7-9-20-16-22-17-23-20/h10-13,16-17,24-25H,1-9,14-15H2,(H,22,23)
AuxInfo	1/1/N:15,16,14,17,13,18,12,19,11,1,2,3,4,20,10,5,6,7,8,9,28,22,21,24,23,25,26,27/E:(10,11)(12,13)(26,27)/F:m/E:m/CRV:28.6/rA:59nCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6s9;s5d6;s10;s20;;;s23s24d25d26;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;s19;s20;s20;s21;s23;s24;/rC:-14.8985,2.9539,0;-14.363,4.6042,0;-15.8546,3.2642,0;-15.3191,4.9145,0;;1.3131,.9519,0;-14.1576,3.6255,0;-16.0698,4.246,0;-.3065,.9519,0;-13.2064,3.3169,0;-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;-8.8671,3.7298,0;-9.8183,4.0384,0;.5007,1.5426,0;1.0014,0,0;-12.2552,3.0082,0;-10.7694,4.3471,0;-12.1817,4.4205,0;-10.8429,2.9348,0;-11.5123,3.6776,0;-17.021,4.5547,0;-14.7937,2.4651,0;-13.9911,4.9384,0;-16.2251,2.9284,0;-15.4218,5.4038,0;-.2944,-.4041,0;1.7888,1.1058,0;-13.0521,3.7925,0;-13.3607,2.8413,0;-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;-9.0214,3.2542,0;-8.7128,4.2053,0;-9.9726,3.5628,0;-9.6639,4.514,0;.4999,2.0426,0;-12.1511,2.5192,0;-10.8736,4.8361,0;
Duplicates	CHEMBL107073_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107073_t1.sdf