CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107141_p7_t0 (7596)

Formula C₂₀H₃₂N₃OS

MW 362.55

InChIKey MYBOXBVEOOITSF-WKLUNXAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.9429

PSA 68.07

MR 118.113

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.92676

PM7_Total_Energy_ev -3912.34433

PM7_Electronic_Energy_ev -32874.06694

PM7_Dipole_Debye 2.91009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.901

PM7_LUMO_Energy_ev -3.533

PM7_COSMO_Area_square_ang 408.66

PM7_COSMO_Volue_cubic_ang 468

PM7_Electron_Affinity_ev 3.533

PM7_Ionization_Energy_ev 10.901

PM7_Energy_Gap_ev 7.368

PM7_Global_Hardness_ev 3.684

PM7_Global_Softness_ev 0.2714440825190011

PM7_Chemical_Potential_ev -7.217

PM7_Electronigativity_ev 7.217

PM7_Back_Donation_Energy_ev -0.921

PM7_Electrophilicity_ev 7.069094598262758

OPENEYE_Name (~{Z})-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclohexanecarboximidothioic acid

SMILES c1ccc(c(c1)N2CC[NH+](CC2)CCN=C(C3CCCCC3)S)OC

Canonical_SMILES COc1ccccc1N1CC[NH+](CC1)CC/N=C(/C1CCCCC1)S

InChI 1/C20H31N3OS/c1-24-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(25)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,25)/p+1/fC20H32N3OS/h22,25H/q+1

InChI_3D 1S/C20H31N3OS/c1-24-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(25)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,25)/p+1

AuxInfo 1/1/N:18,8,9,10,1,2,11,12,3,4,19,20,15,16,13,14,17,5,6,7,21,23,22,24,25/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;s13;s14;s7s11s12;;;s19;w7s19;s5s13s14;s15s16s20;s6s18;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s25;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;.8674,-1.4976,0;-.0046,-1.9976,0;-1.2084,5.321,0;-2.3357,8.6698,0;-1.4683,8.1722,0;-3.2033,8.1723,0;-1.4683,7.167,0;-3.2033,7.1671,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.3358,6.6594,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-.2239,5.4965,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.6568,9.0531,0;-2.0147,9.0531,0;-1.2982,8.6424,0;-.9758,8.0859,0;-3.6958,8.086,0;-3.3734,8.6425,0;-.9761,7.2548,0;-1.2955,6.6979,0;-3.3762,6.6979,0;-3.6955,7.2549,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.658,6.277,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;.0982,5.1141,0;1.1895,1.895,0;

Duplicates CHEMBL107141_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p7_t0.sdf

Formula	C₂₀H₃₂N₃OS
MW	362.55
InChIKey	MYBOXBVEOOITSF-WKLUNXAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.9429
PSA	68.07
MR	118.113
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.92676
PM7_Total_Energy_ev	-3912.34433
PM7_Electronic_Energy_ev	-32874.06694
PM7_Dipole_Debye	2.91009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.901
PM7_LUMO_Energy_ev	-3.533
PM7_COSMO_Area_square_ang	408.66
PM7_COSMO_Volue_cubic_ang	468
PM7_Electron_Affinity_ev	3.533
PM7_Ionization_Energy_ev	10.901
PM7_Energy_Gap_ev	7.368
PM7_Global_Hardness_ev	3.684
PM7_Global_Softness_ev	0.2714440825190011
PM7_Chemical_Potential_ev	-7.217
PM7_Electronigativity_ev	7.217
PM7_Back_Donation_Energy_ev	-0.921
PM7_Electrophilicity_ev	7.069094598262758
OPENEYE_Name	(~{Z})-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclohexanecarboximidothioic acid
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCN=C(C3CCCCC3)S)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](CC1)CC/N=C(/C1CCCCC1)S
InChI	1/C20H31N3OS/c1-24-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(25)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,25)/p+1/fC20H32N3OS/h22,25H/q+1
InChI_3D	1S/C20H31N3OS/c1-24-19-10-6-5-9-18(19)23-15-13-22(14-16-23)12-11-21-20(25)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H,21,25)/p+1
AuxInfo	1/1/N:18,8,9,10,1,2,11,12,3,4,19,20,15,16,13,14,17,5,6,7,21,23,22,24,25/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;s13;s14;s7s11s12;;;s19;w7s19;s5s13s14;s15s16s20;s6s18;s7;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s25;s23;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;.8674,-1.4976,0;-.0046,-1.9976,0;-1.2084,5.321,0;-2.3357,8.6698,0;-1.4683,8.1722,0;-3.2033,8.1723,0;-1.4683,7.167,0;-3.2033,7.1671,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.3358,6.6594,0;-1.7366,-2.0027,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;-.2239,5.4965,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-2.6568,9.0531,0;-2.0147,9.0531,0;-1.2982,8.6424,0;-.9758,8.0859,0;-3.6958,8.086,0;-3.3734,8.6425,0;-.9761,7.2548,0;-1.2955,6.6979,0;-3.3762,6.6979,0;-3.6955,7.2549,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.658,6.277,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;.0982,5.1141,0;1.1895,1.895,0;
Duplicates	CHEMBL107141_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p7_t0.sdf