CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107903_p0 (8457)

Formula C₂₀H₃₂N₄O

MW 344.5

InChIKey RTZMZOSPFYMPPG-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.4579

PSA 54.09

MR 111.928

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.16626

PM7_Total_Energy_ev -3927.91514

PM7_Electronic_Energy_ev -32795.53245

PM7_Dipole_Debye 4.38047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.965

PM7_LUMO_Energy_ev 0.35

PM7_COSMO_Area_square_ang 393.15

PM7_COSMO_Volue_cubic_ang 446.55

PM7_Electron_Affinity_ev -0.35

PM7_Ionization_Energy_ev 7.965

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -3.8075

PM7_Electronigativity_ev 3.8075

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 1.7434824113048708

OPENEYE_Name ~{N}'-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamidine

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

Canonical_SMILES COc1ccccc1N1CCN(CC1)CC/N=C(/C1CCCCC1)N

InChI 1/C20H32N4O/c1-25-19-10-6-5-9-18(19)24-15-13-23(14-16-24)12-11-22-20(21)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H2,21,22)/f/h21H2

InChI_3D 1S/C20H32N4O/c1-25-19-10-6-5-9-18(19)24-15-13-23(14-16-24)12-11-22-20(21)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H2,21,22)

AuxInfo 1/1/N:18,8,9,10,1,2,11,12,3,4,19,20,15,16,13,14,17,5,6,7,24,21,23,22,25/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;s13;s14;s7s11s12;;;s19;w7s19;s5s13s14;s15s16s20;s7;s6s18;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;s24;s24;/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;.4381,8.3001,0;.0952,7.3607,0;1.4221,8.4786,0;.7429,6.592,0;2.0698,7.7098,0;;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;2.5995,4.5126,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;.4367,8.8001,0;-.0544,8.3864,0;-.3378,7.6107,0;-.2258,6.9774,0;1.8544,8.7298,0;1.2493,8.9477,0;.3099,6.342,0;.913,6.1218,0;2.5042,7.4624,0;2.3896,8.0941,0;-.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;2.2262,6.6777,0;-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;3.0325,4.7626,0;2.5995,4.0126,0;

Duplicates CHEMBL107903_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p0.sdf

Formula	C₂₀H₃₂N₄O
MW	344.5
InChIKey	RTZMZOSPFYMPPG-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.4579
PSA	54.09
MR	111.928
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.16626
PM7_Total_Energy_ev	-3927.91514
PM7_Electronic_Energy_ev	-32795.53245
PM7_Dipole_Debye	4.38047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.965
PM7_LUMO_Energy_ev	0.35
PM7_COSMO_Area_square_ang	393.15
PM7_COSMO_Volue_cubic_ang	446.55
PM7_Electron_Affinity_ev	-0.35
PM7_Ionization_Energy_ev	7.965
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-3.8075
PM7_Electronigativity_ev	3.8075
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	1.7434824113048708
OPENEYE_Name	~{N}'-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]cyclohexanecarboxamidine
SMILES	c1ccc(c(c1)N2CCN(CC2)CCN=C(C3CCCCC3)N)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CC/N=C(/C1CCCCC1)N
InChI	1/C20H32N4O/c1-25-19-10-6-5-9-18(19)24-15-13-23(14-16-24)12-11-22-20(21)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H2,21,22)/f/h21H2
InChI_3D	1S/C20H32N4O/c1-25-19-10-6-5-9-18(19)24-15-13-23(14-16-24)12-11-22-20(21)17-7-3-2-4-8-17/h5-6,9-10,17H,2-4,7-8,11-16H2,1H3,(H2,21,22)
AuxInfo	1/1/N:18,8,9,10,1,2,11,12,3,4,19,20,15,16,13,14,17,5,6,7,24,21,23,22,25/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;s13;s14;s7s11s12;;;s19;w7s19;s5s13s14;s15s16s20;s7;s6s18;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;s24;s24;/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;.4381,8.3001,0;.0952,7.3607,0;1.4221,8.4786,0;.7429,6.592,0;2.0698,7.7098,0;;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;2.5995,4.5126,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;.4367,8.8001,0;-.0544,8.3864,0;-.3378,7.6107,0;-.2258,6.9774,0;1.8544,8.7298,0;1.2493,8.9477,0;.3099,6.342,0;.913,6.1218,0;2.5042,7.4624,0;2.3896,8.0941,0;-.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;2.2262,6.6777,0;-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;3.0325,4.7626,0;2.5995,4.0126,0;
Duplicates	CHEMBL107903_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p0.sdf