CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103284_m1_s0_p0 (3385)

Formula C₂₂H₃₁N₃

MW 337.51

InChIKey PCNGUPKDPXYTLZ-BXGKXWMCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.42

logP 6.1977

PSA 53.11

MR 110.091

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.33623

PM7_Total_Energy_ev -3679.20785

PM7_Electronic_Energy_ev -32577.20178

PM7_Dipole_Debye 4.34733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev 0.039

PM7_COSMO_Area_square_ang 384.41

PM7_COSMO_Volue_cubic_ang 467.13

PM7_Electron_Affinity_ev -0.039

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.243

PM7_Electronigativity_ev 4.243

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.1021776039234004

OPENEYE_Name 1-[(4-~{tert}-butylphenyl)methyl]-1-[4-[(1~{S})-1-methylpropyl]phenyl]guanidine

SMILES c1cc(ccc1CN(c2ccc(cc2)C(C)CC)C(=N)N)C(C)(C)C

Canonical_SMILES CC[C@@H](c1ccc(cc1)N(C(=N)N)Cc1ccc(cc1)C(C)(C)C)C

InChI 1/C22H31N3/c1-6-16(2)18-9-13-20(14-10-18)25(21(23)24)15-17-7-11-19(12-8-17)22(3,4)5/h7-14,16H,6,15H2,1-5H3,(H3,23,24)/f/h23H,24H2

InChI_3D 1S/C22H31N3/c1-6-16(2)18-9-13-20(14-10-18)25(21(23)24)15-17-7-11-19(12-8-17)22(3,4)5/h7-14,16H,6,15H2,1-5H3,(H3,23,24)/t16-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,20,1,2,5,6,3,4,7,8,19,21,9,10,11,12,13,22,23,24,25/E:(3,4,5)(7,8)(9,10)(11,12)(13,14)(23,24)/F:m/E:(3,4,5)(7,8)(9,10)(11,12)(13,14)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;;;;s9;s14;s10s15s20;s11s16s17s18;w13;s13;s12s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s24;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2595,-2.8802,0;2.392,-4.3827,0;2.389,-2.3776,0;1.5215,-3.8801,0;;3.2566,-3.8802,0;0,2.0104,0;1.5155,-2.875,0;-.866,-2.5,0;5.7721,-3.0231,0;4.2721,-5.6212,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;5.2721,-3.8892,0;4.7721,-4.7552,0;0,3.0104,0;-1.7321,-2,0;-.866,-3.5,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6929,-2.6308,0;2.3927,-4.8827,0;2.3905,-1.8776,0;1.0892,-4.1314,0;6.2052,-3.2731,0;5.3391,-2.7731,0;6.0221,-2.5901,0;3.8391,-5.3712,0;4.7052,-5.8712,0;4.0221,-6.0542,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.5,-1,0;.5,-1,0;4.8391,-3.6392,0;5.7052,-4.1392,0;5.2052,-5.0052,0;-1.7321,-1.5,0;-1.299,-3.75,0;-.433,-3.75,0;

Duplicates CHEMBL103284_m1_s0_p0;CHEMBL1179874_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103284_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103284_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103284_m1_s0_p0.sdf

Formula	C₂₂H₃₁N₃
MW	337.51
InChIKey	PCNGUPKDPXYTLZ-BXGKXWMCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.42
logP	6.1977
PSA	53.11
MR	110.091
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.33623
PM7_Total_Energy_ev	-3679.20785
PM7_Electronic_Energy_ev	-32577.20178
PM7_Dipole_Debye	4.34733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	0.039
PM7_COSMO_Area_square_ang	384.41
PM7_COSMO_Volue_cubic_ang	467.13
PM7_Electron_Affinity_ev	-0.039
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.243
PM7_Electronigativity_ev	4.243
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.1021776039234004
OPENEYE_Name	1-[(4-~{tert}-butylphenyl)methyl]-1-[4-[(1~{S})-1-methylpropyl]phenyl]guanidine
SMILES	c1cc(ccc1CN(c2ccc(cc2)C(C)CC)C(=N)N)C(C)(C)C
Canonical_SMILES	CC[C@@H](c1ccc(cc1)N(C(=N)N)Cc1ccc(cc1)C(C)(C)C)C
InChI	1/C22H31N3/c1-6-16(2)18-9-13-20(14-10-18)25(21(23)24)15-17-7-11-19(12-8-17)22(3,4)5/h7-14,16H,6,15H2,1-5H3,(H3,23,24)/f/h23H,24H2
InChI_3D	1S/C22H31N3/c1-6-16(2)18-9-13-20(14-10-18)25(21(23)24)15-17-7-11-19(12-8-17)22(3,4)5/h7-14,16H,6,15H2,1-5H3,(H3,23,24)/t16-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,20,1,2,5,6,3,4,7,8,19,21,9,10,11,12,13,22,23,24,25/E:(3,4,5)(7,8)(9,10)(11,12)(13,14)(23,24)/F:m/E:(3,4,5)(7,8)(9,10)(11,12)(13,14)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;;;;;;;s9;s14;s10s15s20;s11s16s17s18;w13;s13;s12s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s23;s24;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2595,-2.8802,0;2.392,-4.3827,0;2.389,-2.3776,0;1.5215,-3.8801,0;;3.2566,-3.8802,0;0,2.0104,0;1.5155,-2.875,0;-.866,-2.5,0;5.7721,-3.0231,0;4.2721,-5.6212,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;0,-1,0;5.2721,-3.8892,0;4.7721,-4.7552,0;0,3.0104,0;-1.7321,-2,0;-.866,-3.5,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6929,-2.6308,0;2.3927,-4.8827,0;2.3905,-1.8776,0;1.0892,-4.1314,0;6.2052,-3.2731,0;5.3391,-2.7731,0;6.0221,-2.5901,0;3.8391,-5.3712,0;4.7052,-5.8712,0;4.0221,-6.0542,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;-.5,-1,0;.5,-1,0;4.8391,-3.6392,0;5.7052,-4.1392,0;5.2052,-5.0052,0;-1.7321,-1.5,0;-1.299,-3.75,0;-.433,-3.75,0;
Duplicates	CHEMBL103284_m1_s0_p0;CHEMBL1179874_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103284_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103284_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103284_m1_s0_p0.sdf