CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197110_s0_p7 (2539964)

Formula C₁₈H₂₉N₂O₄

MW 337.44

InChIKey BLISQBFTMHVICF-RVNABIOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 0.7475

PSA 76.89

MR 95.6912

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.86537

PM7_Total_Energy_ev -4148.34712

PM7_Electronic_Energy_ev -31864.76736

PM7_Dipole_Debye 22.6698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.925

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 390.58

PM7_COSMO_Volue_cubic_ang 426.58

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 10.925

PM7_Energy_Gap_ev 6.98

PM7_Global_Hardness_ev 3.49

PM7_Global_Softness_ev 0.28653295128939826

PM7_Chemical_Potential_ev -7.435

PM7_Electronigativity_ev 7.435

PM7_Back_Donation_Energy_ev -0.8725

PM7_Electrophilicity_ev 7.919659742120344

OPENEYE_Name [(2~{S})-4-[(~{Z})-(7,8-dimethoxyisochroman-4-ylidene)amino]-2-hydroxy-butyl]-propyl-ammonium

SMILES c1cc(c(c2c1C(=NCCC(C[NH2+]CCC)O)COC2)OC)OC

Canonical_SMILES CCC[NH2+]C[C@H](CC/N=C/1COCc2c1ccc(c2OC)OC)O

InChI 1/C18H28N2O4/c1-4-8-19-10-13(21)7-9-20-16-12-24-11-15-14(16)5-6-17(22-2)18(15)23-3/h5-6,13,19,21H,4,7-12H2,1-3H3/p+1/fC18H29N2O4/h19H/q+1

InChI_3D 1S/C18H28N2O4/c1-4-8-19-10-13(21)7-9-20-16-12-24-11-15-14(16)5-6-17(22-2)18(15)23-3/h5-6,13,19,21H,4,7-12H2,1-3H3/p+1/b20-16+/t13-/m0/s1

AuxInfo 1/1/N:10,11,12,13,1,2,14,16,15,17,8,9,18,3,4,7,5,6,20,19,22,23,24,21/F:m/rA:53cCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;;;;s10;;s14;s13;;s14s17;w7s15;s16s17;s8s9;s18;s5s11;s6s12;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s22;s20;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;-4.3414,-6.2341,0;-1.732,1.0005,0;.0014,3.0135,0;-3.474,-5.7365,0;.863,-3.2484,0;1.7304,-2.7508,0;-2.6066,-5.2389,0;-.8718,-4.2437,0;-.0044,-3.746,0;2.5978,-2.2532,0;-1.7392,-4.7413,0;3.4774,1.0034,0;-.502,-2.8786,0;-.8675,1.5031,0;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;2.2833,1.8935,0;2.927,1.8936,0;3.9687,.0821,0;3.6456,-.474,0;-4.5902,-5.8004,0;-4.0926,-6.6678,0;-4.7751,-6.4829,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;-3.2252,-6.1702,0;-3.7228,-5.3028,0;.6142,-2.8147,0;1.1118,-3.6821,0;1.9792,-3.1845,0;1.4816,-2.3171,0;-2.3578,-5.6726,0;-2.8554,-4.8052,0;-1.1206,-3.81,0;-.623,-4.6774,0;.2444,-4.1797,0;-1.4904,-5.175,0;-.2508,-2.4463,0;-1.988,-4.3076,0;

Duplicates CHEMBL5197110_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p7.sdf

Formula	C₁₈H₂₉N₂O₄
MW	337.44
InChIKey	BLISQBFTMHVICF-RVNABIOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	0.7475
PSA	76.89
MR	95.6912
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.86537
PM7_Total_Energy_ev	-4148.34712
PM7_Electronic_Energy_ev	-31864.76736
PM7_Dipole_Debye	22.6698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.925
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	390.58
PM7_COSMO_Volue_cubic_ang	426.58
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	10.925
PM7_Energy_Gap_ev	6.98
PM7_Global_Hardness_ev	3.49
PM7_Global_Softness_ev	0.28653295128939826
PM7_Chemical_Potential_ev	-7.435
PM7_Electronigativity_ev	7.435
PM7_Back_Donation_Energy_ev	-0.8725
PM7_Electrophilicity_ev	7.919659742120344
OPENEYE_Name	[(2~{S})-4-[(~{Z})-(7,8-dimethoxyisochroman-4-ylidene)amino]-2-hydroxy-butyl]-propyl-ammonium
SMILES	c1cc(c(c2c1C(=NCCC(C[NH2+]CCC)O)COC2)OC)OC
Canonical_SMILES	CCC[NH2+]C[C@H](CC/N=C/1COCc2c1ccc(c2OC)OC)O
InChI	1/C18H28N2O4/c1-4-8-19-10-13(21)7-9-20-16-12-24-11-15-14(16)5-6-17(22-2)18(15)23-3/h5-6,13,19,21H,4,7-12H2,1-3H3/p+1/fC18H29N2O4/h19H/q+1
InChI_3D	1S/C18H28N2O4/c1-4-8-19-10-13(21)7-9-20-16-12-24-11-15-14(16)5-6-17(22-2)18(15)23-3/h5-6,13,19,21H,4,7-12H2,1-3H3/p+1/b20-16+/t13-/m0/s1
AuxInfo	1/1/N:10,11,12,13,1,2,14,16,15,17,8,9,18,3,4,7,5,6,20,19,22,23,24,21/F:m/rA:53cCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;;;;s10;;s14;s13;;s14s17;w7s15;s16s17;s8s9;s18;s5s11;s6s12;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s22;s20;/rC:.868,-.4978,0;;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,1.5138,0;2.6026,-.5032,0;2.6052,1.5109,0;3.4761,-.0036,0;-4.3414,-6.2341,0;-1.732,1.0005,0;.0014,3.0135,0;-3.474,-5.7365,0;.863,-3.2484,0;1.7304,-2.7508,0;-2.6066,-5.2389,0;-.8718,-4.2437,0;-.0044,-3.746,0;2.5978,-2.2532,0;-1.7392,-4.7413,0;3.4774,1.0034,0;-.502,-2.8786,0;-.8675,1.5031,0;.8676,2.5138,0;.8677,-.9978,0;-.4327,-.2506,0;2.2833,1.8935,0;2.927,1.8936,0;3.9687,.0821,0;3.6456,-.474,0;-4.5902,-5.8004,0;-4.0926,-6.6678,0;-4.7751,-6.4829,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.2513,3.4466,0;-.2484,2.5804,0;-.4317,3.2633,0;-3.2252,-6.1702,0;-3.7228,-5.3028,0;.6142,-2.8147,0;1.1118,-3.6821,0;1.9792,-3.1845,0;1.4816,-2.3171,0;-2.3578,-5.6726,0;-2.8554,-4.8052,0;-1.1206,-3.81,0;-.623,-4.6774,0;.2444,-4.1797,0;-1.4904,-5.175,0;-.2508,-2.4463,0;-1.988,-4.3076,0;
Duplicates	CHEMBL5197110_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p7.sdf