CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109210_p0_t0 (9884)

Formula C₂₁H₂₉N₃

MW 323.48

InChIKey XDEXLYGQRYSUON-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.84

logP 6.0763

PSA 47.91

MR 106.939

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.51231

PM7_Total_Energy_ev -3529.52575

PM7_Electronic_Energy_ev -27181.83175

PM7_Dipole_Debye 3.70253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev -0.04

PM7_COSMO_Area_square_ang 408.72

PM7_COSMO_Volue_cubic_ang 434.77

PM7_Electron_Affinity_ev 0.04

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -4.253

PM7_Electronigativity_ev 4.253

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 2.146689888440541

OPENEYE_Name 1,3-bis(4-butylphenyl)guanidine

SMILES c1cc(ccc1CCCC)NC(=N)Nc2ccc(cc2)CCCC

Canonical_SMILES CCCCc1ccc(cc1)NC(=N)Nc1ccc(cc1)CCCC

InChI 1/C21H29N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H3,22,23,24)/f/h22-24H

InChI_3D 1S/C21H29N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H3,22,23,24)

AuxInfo 1/1/N:14,15,18,19,20,21,16,17,1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9;s10;s14;s15;s16s18;s17s19;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-3.476,5.0156,0;-2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6055,4.513,0;-1.738,6.0155,0;;-3.4731,6.0156,0;0,2.0104,0;-1.7321,5.0104,0;-.866,3.5104,0;-3,-1.75,0;-6.9372,8.0156,0;0,-1.75,0;-4.3391,6.5156,0;-2,-1.75,0;-6.0712,7.5156,0;-1,-1.75,0;-5.2052,7.0156,0;-1.7321,3.0104,0;0,3.0104,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9094,4.7662,0;-2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.607,4.013,0;-1.3057,6.2668,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;-6.6872,8.4486,0;-7.1872,7.5826,0;-7.3702,8.2656,0;0,-2.25,0;.5,-1.75,0;-4.0891,6.9486,0;-4.5891,6.0826,0;-2,-1.25,0;-2,-2.25,0;-6.3212,7.0826,0;-5.8212,7.9486,0;-1,-2.25,0;-1,-1.25,0;-4.9552,7.4486,0;-5.4552,6.5826,0;-2.1651,3.2604,0;.433,3.2604,0;-.433,4.7604,0;

Duplicates CHEMBL109210_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p0_t0.sdf

Formula	C₂₁H₂₉N₃
MW	323.48
InChIKey	XDEXLYGQRYSUON-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.84
logP	6.0763
PSA	47.91
MR	106.939
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.51231
PM7_Total_Energy_ev	-3529.52575
PM7_Electronic_Energy_ev	-27181.83175
PM7_Dipole_Debye	3.70253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	-0.04
PM7_COSMO_Area_square_ang	408.72
PM7_COSMO_Volue_cubic_ang	434.77
PM7_Electron_Affinity_ev	0.04
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-4.253
PM7_Electronigativity_ev	4.253
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	2.146689888440541
OPENEYE_Name	1,3-bis(4-butylphenyl)guanidine
SMILES	c1cc(ccc1CCCC)NC(=N)Nc2ccc(cc2)CCCC
Canonical_SMILES	CCCCc1ccc(cc1)NC(=N)Nc1ccc(cc1)CCCC
InChI	1/C21H29N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H3,22,23,24)/f/h22-24H
InChI_3D	1S/C21H29N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H3,22,23,24)
AuxInfo	1/1/N:14,15,18,19,20,21,16,17,1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;s9;s10;s14;s15;s16s18;s17s19;d13;s11s13;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-3.476,5.0156,0;-2.6085,6.5181,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6055,4.513,0;-1.738,6.0155,0;;-3.4731,6.0156,0;0,2.0104,0;-1.7321,5.0104,0;-.866,3.5104,0;-3,-1.75,0;-6.9372,8.0156,0;0,-1.75,0;-4.3391,6.5156,0;-2,-1.75,0;-6.0712,7.5156,0;-1,-1.75,0;-5.2052,7.0156,0;-1.7321,3.0104,0;0,3.0104,0;-.866,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9094,4.7662,0;-2.6092,7.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.607,4.013,0;-1.3057,6.2668,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;-6.6872,8.4486,0;-7.1872,7.5826,0;-7.3702,8.2656,0;0,-2.25,0;.5,-1.75,0;-4.0891,6.9486,0;-4.5891,6.0826,0;-2,-1.25,0;-2,-2.25,0;-6.3212,7.0826,0;-5.8212,7.9486,0;-1,-2.25,0;-1,-1.25,0;-4.9552,7.4486,0;-5.4552,6.5826,0;-2.1651,3.2604,0;.433,3.2604,0;-.433,4.7604,0;
Duplicates	CHEMBL109210_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109210_p0_t0.sdf