CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108782_s0_p0_t1 (9409)

Formula C₁₈H₂₂N₃O₂

MW 312.39

InChIKey DNIXDOZXANWHOL-VXJLEVBDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.814

PSA 88.2

MR 92.1933

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.20752

PM7_Total_Energy_ev -3650.63981

PM7_Electronic_Energy_ev -26547.65754

PM7_Dipole_Debye 14.14309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.97

PM7_LUMO_Energy_ev -4.431

PM7_COSMO_Area_square_ang 365.33

PM7_COSMO_Volue_cubic_ang 386.96

PM7_Electron_Affinity_ev 4.431

PM7_Ionization_Energy_ev 10.97

PM7_Energy_Gap_ev 6.539

PM7_Global_Hardness_ev 3.2695

PM7_Global_Softness_ev 0.3058571647040832

PM7_Chemical_Potential_ev -7.7005

PM7_Electronigativity_ev 7.7005

PM7_Back_Donation_Energy_ev -0.817375

PM7_Electrophilicity_ev 9.068313235968803

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(3-phenoxypropyl)ammonium

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

Canonical_SMILES Cc1ccc(cc1)C(=O)N/C(=[NH]/CCCOc1ccccc1)/N

InChI 1/C18H21N3O2/c1-14-8-10-15(11-9-14)17(22)21-18(19)20-12-5-13-23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3,(H3,19,20,21,22)/p+1/fC18H22N3O2/h20-21H,19H2/q+1

InChI_3D 1S/C18H22N3O2/c1-14-8-10-15(11-9-14)17(22)21-18(19)20-12-5-13-23-16-6-3-2-4-7-16/h2-4,6-11,20H,5,12-13,19H2,1H3,(H,21,22)/b20-18+

AuxInfo 1/1/N:15,1,2,3,16,8,9,6,7,4,5,17,18,11,10,12,13,14,19,21,20,22,23/E:(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;s16;s16;s14;s13s14;w14s17;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.9268,6.0079,0;-6.0593,7.5104,0;-7.7973,6.5105,0;-6.9298,8.013,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0622,6.5104,0;-7.8032,7.5156,0;0,2.0104,0;-5.1962,6.0104,0;-3.4641,6.0104,0;-8.6693,8.0156,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-2.5981,6.5104,0;-4.3301,6.5104,0;-3.4641,5.0104,0;-5.1962,5.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.9261,5.5079,0;-5.6259,7.7598,0;-8.2296,6.2592,0;-6.9283,8.513,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.9193,7.5826,0;-8.4193,8.4486,0;-9.1023,8.2656,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.5981,7.0104,0;-2.1651,6.2604,0;-4.3301,7.0104,0;-3.8971,4.7604,0;

Duplicates CHEMBL108782_s0_p0_t1;CHEMBL108782_s0_p7_t0;CHEMBL108782_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t1.sdf

Formula	C₁₈H₂₂N₃O₂
MW	312.39
InChIKey	DNIXDOZXANWHOL-VXJLEVBDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.814
PSA	88.2
MR	92.1933
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.20752
PM7_Total_Energy_ev	-3650.63981
PM7_Electronic_Energy_ev	-26547.65754
PM7_Dipole_Debye	14.14309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.97
PM7_LUMO_Energy_ev	-4.431
PM7_COSMO_Area_square_ang	365.33
PM7_COSMO_Volue_cubic_ang	386.96
PM7_Electron_Affinity_ev	4.431
PM7_Ionization_Energy_ev	10.97
PM7_Energy_Gap_ev	6.539
PM7_Global_Hardness_ev	3.2695
PM7_Global_Softness_ev	0.3058571647040832
PM7_Chemical_Potential_ev	-7.7005
PM7_Electronigativity_ev	7.7005
PM7_Back_Donation_Energy_ev	-0.817375
PM7_Electrophilicity_ev	9.068313235968803
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(3-phenoxypropyl)ammonium
SMILES	c1ccc(cc1)OCCC[NH+]=C(N)NC(=O)c2ccc(cc2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)N/C(=[NH]/CCCOc1ccccc1)/N
InChI	1/C18H21N3O2/c1-14-8-10-15(11-9-14)17(22)21-18(19)20-12-5-13-23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3,(H3,19,20,21,22)/p+1/fC18H22N3O2/h20-21H,19H2/q+1
InChI_3D	1S/C18H22N3O2/c1-14-8-10-15(11-9-14)17(22)21-18(19)20-12-5-13-23-16-6-3-2-4-7-16/h2-4,6-11,20H,5,12-13,19H2,1H3,(H,21,22)/b20-18+
AuxInfo	1/1/N:15,1,2,3,16,8,9,6,7,4,5,17,18,11,10,12,13,14,19,21,20,22,23/E:(3,4)(6,7)(8,9)(10,11)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s10;;s11;;s16;s16;s14;s13s14;w14s17;d13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.9268,6.0079,0;-6.0593,7.5104,0;-7.7973,6.5105,0;-6.9298,8.013,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0622,6.5104,0;-7.8032,7.5156,0;0,2.0104,0;-5.1962,6.0104,0;-3.4641,6.0104,0;-8.6693,8.0156,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;-2.5981,6.5104,0;-4.3301,6.5104,0;-3.4641,5.0104,0;-5.1962,5.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.9261,5.5079,0;-5.6259,7.7598,0;-8.2296,6.2592,0;-6.9283,8.513,0;-1.3012,1.7514,0;1.3012,1.7514,0;-8.9193,7.5826,0;-8.4193,8.4486,0;-9.1023,8.2656,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.5981,7.0104,0;-2.1651,6.2604,0;-4.3301,7.0104,0;-3.8971,4.7604,0;
Duplicates	CHEMBL108782_s0_p0_t1;CHEMBL108782_s0_p7_t0;CHEMBL108782_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108782_s0_p0_t1.sdf