CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110516_s0_p0_t1 (11369)

Formula C₁₉H₂₄N₃O

MW 310.42

InChIKey ADVFDEDGWRJDRN-FMCAVVFKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

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 4.12

logP 4.9741

PSA 78.97

MR 96.0743

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.83245

PM7_Total_Energy_ev -3505.99151

PM7_Electronic_Energy_ev -26529.55737

PM7_Dipole_Debye 7.11791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.242

PM7_LUMO_Energy_ev -4.453

PM7_COSMO_Area_square_ang 361.66

PM7_COSMO_Volue_cubic_ang 396.04

PM7_Electron_Affinity_ev 4.453

PM7_Ionization_Energy_ev 12.242

PM7_Energy_Gap_ev 7.789

PM7_Global_Hardness_ev 3.8945

PM7_Global_Softness_ev 0.2567723712928489

PM7_Chemical_Potential_ev -8.3475

PM7_Electronigativity_ev 8.3475

PM7_Back_Donation_Energy_ev -0.973625

PM7_Electrophilicity_ev 8.946046507895751

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(4-~{tert}-butylphenyl)ammonium

SMILES c1cc(ccc1C(=O)NC(=[NH+]c2ccc(cc2)C(C)(C)C)N)C

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/c1ccc(cc1)C(C)(C)C)/N

InChI 1/C19H23N3O/c1-13-5-7-14(8-6-13)17(23)22-18(20)21-16-11-9-15(10-12-16)19(2,3)4/h5-12H,1-4H3,(H3,20,21,22,23)/p+1/fC19H24N3O/h21-22H,20H2/q+1

InChI_3D 1S/C19H24N3O/c1-13-5-7-14(8-6-13)17(23)22-18(20)21-16-11-9-15(10-12-16)19(2,3)4/h5-12,21H,20H2,1-4H3,(H,22,23)/b21-18+

AuxInfo 1/1/N:15,16,17,18,3,4,1,2,5,6,7,8,10,9,11,12,13,14,19,20,22,21,23/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;;s11s16s17s18;s14;s13s14;s12w14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,-5.5129,0;-.8645,-5.5129,0;-2.5996,-4.5077,0;-.8645,-4.5077,0;;0,2.0104,0;-1.7321,-6.0104,0;-1.7321,-4,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-.732,-7.7604,0;-2.732,-7.7604,0;-1.732,-8.7604,0;-1.732,-7.7604,0;0,-3,0;-.866,-1.5,0;-1.7321,-3,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,-5.7635,0;-.4319,-5.7635,0;-3.0333,-4.259,0;-.4308,-4.259,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.732,-7.2604,0;-.732,-8.2604,0;-.232,-7.7604,0;-2.732,-8.2604,0;-2.732,-7.2604,0;-3.232,-7.7604,0;-2.232,-8.7604,0;-1.232,-8.7604,0;-1.732,-9.2604,0;.433,-2.75,0;0,-3.5,0;-1.299,-1.25,0;-2.1651,-2.75,0;

Duplicates CHEMBL110516_s0_p0_t1;CHEMBL110516_s0_p7_t0;CHEMBL110516_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t1.sdf

Formula	C₁₉H₂₄N₃O
MW	310.42
InChIKey	ADVFDEDGWRJDRN-FMCAVVFKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
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	4.12
logP	4.9741
PSA	78.97
MR	96.0743
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.83245
PM7_Total_Energy_ev	-3505.99151
PM7_Electronic_Energy_ev	-26529.55737
PM7_Dipole_Debye	7.11791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.242
PM7_LUMO_Energy_ev	-4.453
PM7_COSMO_Area_square_ang	361.66
PM7_COSMO_Volue_cubic_ang	396.04
PM7_Electron_Affinity_ev	4.453
PM7_Ionization_Energy_ev	12.242
PM7_Energy_Gap_ev	7.789
PM7_Global_Hardness_ev	3.8945
PM7_Global_Softness_ev	0.2567723712928489
PM7_Chemical_Potential_ev	-8.3475
PM7_Electronigativity_ev	8.3475
PM7_Back_Donation_Energy_ev	-0.973625
PM7_Electrophilicity_ev	8.946046507895751
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(4-~{tert}-butylphenyl)ammonium
SMILES	c1cc(ccc1C(=O)NC(=[NH+]c2ccc(cc2)C(C)(C)C)N)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/c1ccc(cc1)C(C)(C)C)/N
InChI	1/C19H23N3O/c1-13-5-7-14(8-6-13)17(23)22-18(20)21-16-11-9-15(10-12-16)19(2,3)4/h5-12H,1-4H3,(H3,20,21,22,23)/p+1/fC19H24N3O/h21-22H,20H2/q+1
InChI_3D	1S/C19H24N3O/c1-13-5-7-14(8-6-13)17(23)22-18(20)21-16-11-9-15(10-12-16)19(2,3)4/h5-12,21H,20H2,1-4H3,(H,22,23)/b21-18+
AuxInfo	1/1/N:15,16,17,18,3,4,1,2,5,6,7,8,10,9,11,12,13,14,19,20,22,21,23/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s10;;;;s11s16s17s18;s14;s13s14;s12w14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s20;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5996,-5.5129,0;-.8645,-5.5129,0;-2.5996,-4.5077,0;-.8645,-4.5077,0;;0,2.0104,0;-1.7321,-6.0104,0;-1.7321,-4,0;0,-1,0;-.866,-2.5,0;0,3.0104,0;-.732,-7.7604,0;-2.732,-7.7604,0;-1.732,-8.7604,0;-1.732,-7.7604,0;0,-3,0;-.866,-1.5,0;-1.7321,-3,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0322,-5.7635,0;-.4319,-5.7635,0;-3.0333,-4.259,0;-.4308,-4.259,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-.732,-7.2604,0;-.732,-8.2604,0;-.232,-7.7604,0;-2.732,-8.2604,0;-2.732,-7.2604,0;-3.232,-7.7604,0;-2.232,-8.7604,0;-1.232,-8.7604,0;-1.732,-9.2604,0;.433,-2.75,0;0,-3.5,0;-1.299,-1.25,0;-2.1651,-2.75,0;
Duplicates	CHEMBL110516_s0_p0_t1;CHEMBL110516_s0_p7_t0;CHEMBL110516_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110516_s0_p0_t1.sdf