CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107141_p0_t0 (7595)

Formula C₂₀H₃₁N₃OS

MW 361.54

InChIKey MYBOXBVEOOITSF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.7287

PSA 66.87

MR 117.15

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.72701

PM7_Total_Energy_ev -3904.87719

PM7_Electronic_Energy_ev -32534.25457

PM7_Dipole_Debye 3.62928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.009

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 403.05

PM7_COSMO_Volue_cubic_ang 462.2

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 8.009

PM7_Energy_Gap_ev 7.133

PM7_Global_Hardness_ev 3.5665

PM7_Global_Softness_ev 0.28038693396887704

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -0.891625

PM7_Electrophilicity_ev 2.7668311019206504

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

SMILES c1ccc(c(c1)N2CCN(CC2)CCN=C(C3CCCCC3)S)OC

Canonical_SMILES COc1ccccc1N1CCN(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)/f/h25H

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)

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:56nCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.7334,5.0126,0;3.0287,8.3001,0;3.3716,7.3607,0;2.0447,8.4786,0;2.724,6.592,0;1.3971,7.7098,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,6.7626,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;2.5995,4.5126,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;3.0302,8.8001,0;3.5212,8.3864,0;3.8046,7.6107,0;3.6926,6.9774,0;1.6125,8.7298,0;2.2176,8.9477,0;3.157,6.342,0;2.5539,6.1218,0;.9626,7.4624,0;1.0772,8.0941,0;-.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;1.2407,6.6777,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;2.5995,4.0126,0;

Duplicates CHEMBL107141_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p0_t0.sdf

Formula	C₂₀H₃₁N₃OS
MW	361.54
InChIKey	MYBOXBVEOOITSF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.7287
PSA	66.87
MR	117.15
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.72701
PM7_Total_Energy_ev	-3904.87719
PM7_Electronic_Energy_ev	-32534.25457
PM7_Dipole_Debye	3.62928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.009
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	403.05
PM7_COSMO_Volue_cubic_ang	462.2
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	8.009
PM7_Energy_Gap_ev	7.133
PM7_Global_Hardness_ev	3.5665
PM7_Global_Softness_ev	0.28038693396887704
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-0.891625
PM7_Electrophilicity_ev	2.7668311019206504
OPENEYE_Name	(~{Z})-~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboximidothioic acid
SMILES	c1ccc(c(c1)N2CCN(CC2)CCN=C(C3CCCCC3)S)OC
Canonical_SMILES	COc1ccccc1N1CCN(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)/f/h25H
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)
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:56nCCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;1.7334,5.0126,0;3.0287,8.3001,0;3.3716,7.3607,0;2.0447,8.4786,0;2.724,6.592,0;1.3971,7.7098,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,6.7626,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.8721,-1.5002,0;2.5995,4.5126,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;3.0302,8.8001,0;3.5212,8.3864,0;3.8046,7.6107,0;3.6926,6.9774,0;1.6125,8.7298,0;2.2176,8.9477,0;3.157,6.342,0;2.5539,6.1218,0;.9626,7.4624,0;1.0772,8.0941,0;-.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;1.2407,6.6777,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;2.5995,4.0126,0;
Duplicates	CHEMBL107141_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107141_p0_t0.sdf