CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107903_p7 (8458)

Formula C₂₀H₃₃N₄O

MW 345.51

InChIKey RTZMZOSPFYMPPG-CABHCMLTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 3.6721

PSA 55.29

MR 112.891

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.09672

PM7_Total_Energy_ev -3935.58141

PM7_Electronic_Energy_ev -33443.10645

PM7_Dipole_Debye 4.59873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.977

PM7_LUMO_Energy_ev -3.353

PM7_COSMO_Area_square_ang 396.24

PM7_COSMO_Volue_cubic_ang 453.8

PM7_Electron_Affinity_ev 3.353

PM7_Ionization_Energy_ev 10.977

PM7_Energy_Gap_ev 7.624

PM7_Global_Hardness_ev 3.812

PM7_Global_Softness_ev 0.2623294858342078

PM7_Chemical_Potential_ev -7.165

PM7_Electronigativity_ev 7.165

PM7_Back_Donation_Energy_ev -0.953

PM7_Electrophilicity_ev 6.733633919202519

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

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

Canonical_SMILES COc1ccccc1N1CC[NH+](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)/p+1/fC20H33N4O/h23H,21H2/q+1

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)/p+1

AuxInfo 1/1/N:18,8,9,10,1,2,11,12,3,4,19,20,15,16,13,14,17,5,6,7,24,21,23,22,25/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.5331,4.2051,0;-3.6604,7.5539,0;-2.793,7.0563,0;-4.528,7.0564,0;-2.793,6.0511,0;-4.528,6.0512,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.6605,5.5435,0;-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;-2.8733,3.2647,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-3.9814,7.9372,0;-3.3394,7.9372,0;-2.6228,7.5265,0;-2.3005,6.97,0;-5.0204,6.9701,0;-4.698,7.5266,0;-2.3008,6.1389,0;-2.6202,5.582,0;-4.7009,5.5821,0;-5.0202,6.139,0;-.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;-3.9827,5.1611,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-3.3655,3.177,0;-2.5511,2.8823,0;1.1895,1.895,0;

Duplicates CHEMBL107903_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p7.sdf

Formula	C₂₀H₃₃N₄O
MW	345.51
InChIKey	RTZMZOSPFYMPPG-CABHCMLTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	3.6721
PSA	55.29
MR	112.891
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.09672
PM7_Total_Energy_ev	-3935.58141
PM7_Electronic_Energy_ev	-33443.10645
PM7_Dipole_Debye	4.59873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.977
PM7_LUMO_Energy_ev	-3.353
PM7_COSMO_Area_square_ang	396.24
PM7_COSMO_Volue_cubic_ang	453.8
PM7_Electron_Affinity_ev	3.353
PM7_Ionization_Energy_ev	10.977
PM7_Energy_Gap_ev	7.624
PM7_Global_Hardness_ev	3.812
PM7_Global_Softness_ev	0.2623294858342078
PM7_Chemical_Potential_ev	-7.165
PM7_Electronigativity_ev	7.165
PM7_Back_Donation_Energy_ev	-0.953
PM7_Electrophilicity_ev	6.733633919202519
OPENEYE_Name	~{N}'-[2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclohexanecarboxamidine
SMILES	c1ccc(c(c1)N2CC[NH+](CC2)CCN=C(C3CCCCC3)N)OC
Canonical_SMILES	COc1ccccc1N1CC[NH+](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)/p+1/fC20H33N4O/h23H,21H2/q+1
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)/p+1
AuxInfo	1/1/N:18,8,9,10,1,2,11,12,3,4,19,20,15,16,13,14,17,5,6,7,24,21,23,22,25/E:(3,4)(7,8)(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-2.5331,4.2051,0;-3.6604,7.5539,0;-2.793,7.0563,0;-4.528,7.0564,0;-2.793,6.0511,0;-4.528,6.0512,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-3.6605,5.5435,0;-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;-2.8733,3.2647,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;-3.9814,7.9372,0;-3.3394,7.9372,0;-2.6228,7.5265,0;-2.3005,6.97,0;-5.0204,6.9701,0;-4.698,7.5266,0;-2.3008,6.1389,0;-2.6202,5.582,0;-4.7009,5.5821,0;-5.0202,6.139,0;-.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;-3.9827,5.1611,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;-3.3655,3.177,0;-2.5511,2.8823,0;1.1895,1.895,0;
Duplicates	CHEMBL107903_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107903_p7.sdf