CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107354_s0_p0_t1 (7848)

Formula C₁₇H₂₀N₃O

MW 282.36

InChIKey ZVURELUSYUBEQF-ANSZWWGENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.5876

PSA 78.97

MR 85.8603

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.49643

PM7_Total_Energy_ev -3205.91688

PM7_Electronic_Energy_ev -22391.81373

PM7_Dipole_Debye 8.05433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.043

PM7_LUMO_Energy_ev -4.348

PM7_COSMO_Area_square_ang 336.2

PM7_COSMO_Volue_cubic_ang 356.1

PM7_Electron_Affinity_ev 4.348

PM7_Ionization_Energy_ev 12.043

PM7_Energy_Gap_ev 7.695

PM7_Global_Hardness_ev 3.8475

PM7_Global_Softness_ev 0.2599090318388564

PM7_Chemical_Potential_ev -8.1955

PM7_Electronigativity_ev 8.1955

PM7_Back_Donation_Energy_ev -0.961875

PM7_Electrophilicity_ev 8.728553638726446

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(2-phenylethyl)ammonium

SMILES c1ccc(cc1)CC[NH+]=C(N)NC(=O)c2ccc(cc2)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/CCc1ccccc1)/N

InChI 1/C17H19N3O/c1-13-7-9-15(10-8-13)16(21)20-17(18)19-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H3,18,19,20,21)/p+1/fC17H20N3O/h19-20H,18H2/q+1

InChI_3D 1S/C17H20N3O/c1-13-7-9-15(10-8-13)16(21)20-17(18)19-12-11-14-5-3-2-4-6-14/h2-10,19H,11-12,18H2,1H3,(H,20,21)/b19-17+

AuxInfo 1/1/N:15,1,2,3,6,7,8,9,4,5,16,17,11,12,10,13,14,18,20,19,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s14;s13s14;w14s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,8.5079,0;-.8675,8.5079,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,9.5131,0;-.8675,9.5131,0;0,8.0104,0;0,10.0208,0;0,2.0104,0;0,7.0104,0;-.866,5.5104,0;0,11.0208,0;0,3.0104,0;0,4.0104,0;-1.7321,5.0104,0;-.866,6.5104,0;0,5.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,8.2573,0;-1.3002,8.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,9.7618,0;-1.3012,9.7618,0;.5,11.0208,0;-.5,11.0208,0;0,11.5208,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-2.1651,5.2604,0;-1.7321,4.5104,0;-1.299,6.7604,0;.433,5.2604,0;

Duplicates CHEMBL107354_s0_p0_t1;CHEMBL107354_s0_p7_t0;CHEMBL107354_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t1.sdf

Formula	C₁₇H₂₀N₃O
MW	282.36
InChIKey	ZVURELUSYUBEQF-ANSZWWGENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.5876
PSA	78.97
MR	85.8603
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.49643
PM7_Total_Energy_ev	-3205.91688
PM7_Electronic_Energy_ev	-22391.81373
PM7_Dipole_Debye	8.05433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.043
PM7_LUMO_Energy_ev	-4.348
PM7_COSMO_Area_square_ang	336.2
PM7_COSMO_Volue_cubic_ang	356.1
PM7_Electron_Affinity_ev	4.348
PM7_Ionization_Energy_ev	12.043
PM7_Energy_Gap_ev	7.695
PM7_Global_Hardness_ev	3.8475
PM7_Global_Softness_ev	0.2599090318388564
PM7_Chemical_Potential_ev	-8.1955
PM7_Electronigativity_ev	8.1955
PM7_Back_Donation_Energy_ev	-0.961875
PM7_Electrophilicity_ev	8.728553638726446
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(2-phenylethyl)ammonium
SMILES	c1ccc(cc1)CC[NH+]=C(N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/CCc1ccccc1)/N
InChI	1/C17H19N3O/c1-13-7-9-15(10-8-13)16(21)20-17(18)19-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H3,18,19,20,21)/p+1/fC17H20N3O/h19-20H,18H2/q+1
InChI_3D	1S/C17H20N3O/c1-13-7-9-15(10-8-13)16(21)20-17(18)19-12-11-14-5-3-2-4-6-14/h2-10,19H,11-12,18H2,1H3,(H,20,21)/b19-17+
AuxInfo	1/1/N:15,1,2,3,6,7,8,9,4,5,16,17,11,12,10,13,14,18,20,19,21/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;s11;s12;s16;s14;s13s14;w14s17;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;.8675,8.5079,0;-.8675,8.5079,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,9.5131,0;-.8675,9.5131,0;0,8.0104,0;0,10.0208,0;0,2.0104,0;0,7.0104,0;-.866,5.5104,0;0,11.0208,0;0,3.0104,0;0,4.0104,0;-1.7321,5.0104,0;-.866,6.5104,0;0,5.0104,0;.866,6.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,8.2573,0;-1.3002,8.2573,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,9.7618,0;-1.3012,9.7618,0;.5,11.0208,0;-.5,11.0208,0;0,11.5208,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-2.1651,5.2604,0;-1.7321,4.5104,0;-1.299,6.7604,0;.433,5.2604,0;
Duplicates	CHEMBL107354_s0_p0_t1;CHEMBL107354_s0_p7_t0;CHEMBL107354_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107354_s0_p0_t1.sdf