CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104337_s0_p0 (4496)

Formula C₁₈H₁₇N₃

MW 275.35

InChIKey YXTJXRKJXAUBQR-NBJDBTGWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.87

logP 4.3412

PSA 61.9

MR 87.7108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.13605

PM7_Total_Energy_ev -2995.04862

PM7_Electronic_Energy_ev -20166.85398

PM7_Dipole_Debye 5.28947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.375

PM7_LUMO_Energy_ev -1.688

PM7_COSMO_Area_square_ang 334.31

PM7_COSMO_Volue_cubic_ang 355.19

PM7_Electron_Affinity_ev 1.688

PM7_Ionization_Energy_ev 8.375

PM7_Energy_Gap_ev 6.687

PM7_Global_Hardness_ev 3.3435

PM7_Global_Softness_ev 0.2990877822640945

PM7_Chemical_Potential_ev -5.0315

PM7_Electronigativity_ev 5.0315

PM7_Back_Donation_Energy_ev -0.835875

PM7_Electrophilicity_ev 3.785851988933752

OPENEYE_Name 1-[[4-(4-phenylbuta-1,2,3-trienyl)phenyl]methyl]guanidine

SMILES C(=C=Cc1ccc(cc1)CNC(=N)N)=Cc2ccccc2

Canonical_SMILES NC(=N)NCc1ccc(cc1)C=C=C=Cc1ccccc1

InChI 1/C18H17N3/c19-18(20)21-14-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-13H,14H2,(H4,19,20,21)/b9-8+/f/h19,21H,20H2/b9-8+,19-18?

InChI_3D 1S/C18H17N3/c19-18(20)21-14-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-13H,14H2,(H4,19,20,21)/b9-8-

AuxInfo 1/1/N:3,4,5,1,2,6,7,15,16,8,9,10,11,18,12,13,14,17,19,20,21/E:(2,3)(6,7)(10,11)(12,13)(19,20)/F:m/E:(2,3)(6,7)(10,11)(12,13)/rA:38nCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s4;d5;;;d8;s9;d6s7;s8d9;s10d11;d1s12;d2s13;;s14;w17;s17;s17s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s20;s20;s21;/rC:.866,3.5104,0;1.7321,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,6.0079,0;3.4656,6.0079,0;1.7306,7.0131,0;3.4656,7.0131,0;0,2.0104,0;2.5981,5.5104,0;2.5981,7.5208,0;0,3.0104,0;2.5981,4.5104,0;1.732,10.0208,0;2.5981,8.5208,0;.866,9.5208,0;1.732,11.0208,0;2.5981,9.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2979,5.7573,0;3.8982,5.7573,0;1.2968,7.2618,0;3.8993,7.2618,0;-.433,3.2604,0;3.0311,4.2604,0;2.0981,8.5208,0;3.0981,8.5208,0;.866,9.0208,0;1.299,11.2708,0;2.1651,11.2708,0;3.0311,9.7708,0;

Duplicates CHEMBL104337_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p0.sdf

Formula	C₁₈H₁₇N₃
MW	275.35
InChIKey	YXTJXRKJXAUBQR-NBJDBTGWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.87
logP	4.3412
PSA	61.9
MR	87.7108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.13605
PM7_Total_Energy_ev	-2995.04862
PM7_Electronic_Energy_ev	-20166.85398
PM7_Dipole_Debye	5.28947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.375
PM7_LUMO_Energy_ev	-1.688
PM7_COSMO_Area_square_ang	334.31
PM7_COSMO_Volue_cubic_ang	355.19
PM7_Electron_Affinity_ev	1.688
PM7_Ionization_Energy_ev	8.375
PM7_Energy_Gap_ev	6.687
PM7_Global_Hardness_ev	3.3435
PM7_Global_Softness_ev	0.2990877822640945
PM7_Chemical_Potential_ev	-5.0315
PM7_Electronigativity_ev	5.0315
PM7_Back_Donation_Energy_ev	-0.835875
PM7_Electrophilicity_ev	3.785851988933752
OPENEYE_Name	1-[[4-(4-phenylbuta-1,2,3-trienyl)phenyl]methyl]guanidine
SMILES	C(=C=Cc1ccc(cc1)CNC(=N)N)=Cc2ccccc2
Canonical_SMILES	NC(=N)NCc1ccc(cc1)C=C=C=Cc1ccccc1
InChI	1/C18H17N3/c19-18(20)21-14-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-13H,14H2,(H4,19,20,21)/b9-8+/f/h19,21H,20H2/b9-8+,19-18?
InChI_3D	1S/C18H17N3/c19-18(20)21-14-17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-13H,14H2,(H4,19,20,21)/b9-8-
AuxInfo	1/1/N:3,4,5,1,2,6,7,15,16,8,9,10,11,18,12,13,14,17,19,20,21/E:(2,3)(6,7)(10,11)(12,13)(19,20)/F:m/E:(2,3)(6,7)(10,11)(12,13)/rA:38nCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;;d3;s3;s4;d5;;;d8;s9;d6s7;s8d9;s10d11;d1s12;d2s13;;s14;w17;s17;s17s18;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s20;s20;s21;/rC:.866,3.5104,0;1.7321,4.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7306,6.0079,0;3.4656,6.0079,0;1.7306,7.0131,0;3.4656,7.0131,0;0,2.0104,0;2.5981,5.5104,0;2.5981,7.5208,0;0,3.0104,0;2.5981,4.5104,0;1.732,10.0208,0;2.5981,8.5208,0;.866,9.5208,0;1.732,11.0208,0;2.5981,9.5208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2979,5.7573,0;3.8982,5.7573,0;1.2968,7.2618,0;3.8993,7.2618,0;-.433,3.2604,0;3.0311,4.2604,0;2.0981,8.5208,0;3.0981,8.5208,0;.866,9.0208,0;1.299,11.2708,0;2.1651,11.2708,0;3.0311,9.7708,0;
Duplicates	CHEMBL104337_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104337_s0_p0.sdf