CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104056_s0_p0 (4183)

Formula C₁₇H₁₇N₃

MW 263.34

InChIKey KHVPZZQBHOCIHA-QKCFWBJXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

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 5.31

logP 4.1861

PSA 61.9

MR 84.1978

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.50297

PM7_Total_Energy_ev -2873.53156

PM7_Electronic_Energy_ev -19410.50303

PM7_Dipole_Debye 5.13324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.873

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 318.07

PM7_COSMO_Volue_cubic_ang 339.83

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.873

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.834944372773068

OPENEYE_Name 1-[[4-(3-phenylpropa-1,2-dienyl)phenyl]methyl]guanidine

SMILES C(=Cc1ccccc1)=Cc2ccc(cc2)CNC(=N)N

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

InChI 1/C17H17N3/c18-17(19)20-13-16-11-9-15(10-12-16)8-4-7-14-5-2-1-3-6-14/h1-3,5-12H,13H2,(H4,18,19,20)/f/h18,20H,19H2

InChI_3D 1S/C17H17N3/c18-17(19)20-13-16-11-9-15(10-12-16)8-4-7-14-5-2-1-3-6-14/h1-3,5-12H,13H2,(H4,18,19,20)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,1,5,6,14,15,7,8,9,10,17,11,12,13,16,18,19,20/E:(2,3)(5,6)(9,10)(11,12)(18,19)/F:m/E:(2,3)(5,6)(9,10)(11,12)/rA:37nCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;d1s11;d1s12;;s13;w16;s16;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s17;s17;s18;s19;s19;s20;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8646,5.5079,0;2.5996,5.5079,0;.8646,6.5131,0;2.5996,6.5131,0;0,2.0104,0;1.7321,5.0104,0;1.7321,7.0208,0;0,3.0104,0;1.7321,4.0104,0;.866,9.5208,0;1.7321,8.0208,0;0,9.0208,0;.866,10.5208,0;1.7321,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,5.2573,0;3.0322,5.2573,0;.4308,6.7618,0;3.0333,6.7618,0;-.433,3.2604,0;2.1651,3.7604,0;1.232,8.0208,0;2.2321,8.0208,0;0,8.5208,0;.433,10.7708,0;1.299,10.7708,0;2.1651,9.2708,0;

Duplicates CHEMBL104056_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104056_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104056_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104056_s0_p0.sdf

Formula	C₁₇H₁₇N₃
MW	263.34
InChIKey	KHVPZZQBHOCIHA-QKCFWBJXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
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	5.31
logP	4.1861
PSA	61.9
MR	84.1978
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.50297
PM7_Total_Energy_ev	-2873.53156
PM7_Electronic_Energy_ev	-19410.50303
PM7_Dipole_Debye	5.13324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.873
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	318.07
PM7_COSMO_Volue_cubic_ang	339.83
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.873
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.834944372773068
OPENEYE_Name	1-[[4-(3-phenylpropa-1,2-dienyl)phenyl]methyl]guanidine
SMILES	C(=Cc1ccccc1)=Cc2ccc(cc2)CNC(=N)N
Canonical_SMILES	NC(=N)NCc1ccc(cc1)C=C=Cc1ccccc1
InChI	1/C17H17N3/c18-17(19)20-13-16-11-9-15(10-12-16)8-4-7-14-5-2-1-3-6-14/h1-3,5-12H,13H2,(H4,18,19,20)/f/h18,20H,19H2
InChI_3D	1S/C17H17N3/c18-17(19)20-13-16-11-9-15(10-12-16)8-4-7-14-5-2-1-3-6-14/h1-3,5-12H,13H2,(H4,18,19,20)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,1,5,6,14,15,7,8,9,10,17,11,12,13,16,18,19,20/E:(2,3)(5,6)(9,10)(11,12)(18,19)/F:m/E:(2,3)(5,6)(9,10)(11,12)/rA:37nCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;d5s6;s7d8;s9d10;d1s11;d1s12;;s13;w16;s16;s16s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s15;s17;s17;s18;s19;s19;s20;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8646,5.5079,0;2.5996,5.5079,0;.8646,6.5131,0;2.5996,6.5131,0;0,2.0104,0;1.7321,5.0104,0;1.7321,7.0208,0;0,3.0104,0;1.7321,4.0104,0;.866,9.5208,0;1.7321,8.0208,0;0,9.0208,0;.866,10.5208,0;1.7321,9.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,5.2573,0;3.0322,5.2573,0;.4308,6.7618,0;3.0333,6.7618,0;-.433,3.2604,0;2.1651,3.7604,0;1.232,8.0208,0;2.2321,8.0208,0;0,8.5208,0;.433,10.7708,0;1.299,10.7708,0;2.1651,9.2708,0;
Duplicates	CHEMBL104056_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104056_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104056_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104056_s0_p0.sdf