CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197110_s0_p0 (2539963)

Formula C₁₈H₂₈N₂O₄

MW 336.43

InChIKey BLISQBFTMHVICF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 2.1646

PSA 72.31

MR 94.4335

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.55225

PM7_Total_Energy_ev -4141.2478

PM7_Electronic_Energy_ev -31429.28605

PM7_Dipole_Debye 1.09907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 388.79

PM7_COSMO_Volue_cubic_ang 425.45

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.67

PM7_Global_Hardness_ev 4.335

PM7_Global_Softness_ev 0.2306805074971165

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.08375

PM7_Electrophilicity_ev 2.64748339100346

OPENEYE_Name (2~{S})-4-[(~{Z})-(7,8-dimethoxyisochroman-4-ylidene)amino]-1-(propylamino)butan-2-ol

SMILES c1cc(c(c2c1C(=NCCC(CNCCC)O)COC2)OC)OC

Canonical_SMILES CCCNC[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

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/b20-16+/t13-/m0/s1

AuxInfo 1/0/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/rA:52cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9929,-4.7391,0;-1.732,1.0005,0;.0014,3.0135,0;2.9929,-4.7363,0;.8651,-2.4984,0;1.7325,-2.0008,0;1.9929,-4.7336,0;.4953,-3.8634,0;-.0023,-2.996,0;2.5998,-1.5032,0;.9929,-4.7308,0;3.4774,1.0034,0;-.8697,-3.4937,0;-.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;3.9915,-5.2391,0;3.9943,-4.2391,0;4.4929,-4.7405,0;-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;2.9943,-4.2363,0;2.9915,-5.2363,0;.6162,-2.0647,0;1.1139,-2.9321,0;1.9813,-2.4345,0;1.4836,-1.5671,0;1.9943,-4.2336,0;1.9915,-5.2336,0;.0616,-4.1123,0;.929,-3.6146,0;-.2512,-2.5623,0;.7417,-5.1632,0;-1.3021,-3.2425,0;

Duplicates CHEMBL5197110_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p0.sdf

Formula	C₁₈H₂₈N₂O₄
MW	336.43
InChIKey	BLISQBFTMHVICF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	2.1646
PSA	72.31
MR	94.4335
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.55225
PM7_Total_Energy_ev	-4141.2478
PM7_Electronic_Energy_ev	-31429.28605
PM7_Dipole_Debye	1.09907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	388.79
PM7_COSMO_Volue_cubic_ang	425.45
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.67
PM7_Global_Hardness_ev	4.335
PM7_Global_Softness_ev	0.2306805074971165
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.08375
PM7_Electrophilicity_ev	2.64748339100346
OPENEYE_Name	(2~{S})-4-[(~{Z})-(7,8-dimethoxyisochroman-4-ylidene)amino]-1-(propylamino)butan-2-ol
SMILES	c1cc(c(c2c1C(=NCCC(CNCCC)O)COC2)OC)OC
Canonical_SMILES	CCCNC[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
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/b20-16+/t13-/m0/s1
AuxInfo	1/0/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/rA:52cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9929,-4.7391,0;-1.732,1.0005,0;.0014,3.0135,0;2.9929,-4.7363,0;.8651,-2.4984,0;1.7325,-2.0008,0;1.9929,-4.7336,0;.4953,-3.8634,0;-.0023,-2.996,0;2.5998,-1.5032,0;.9929,-4.7308,0;3.4774,1.0034,0;-.8697,-3.4937,0;-.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;3.9915,-5.2391,0;3.9943,-4.2391,0;4.4929,-4.7405,0;-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;2.9943,-4.2363,0;2.9915,-5.2363,0;.6162,-2.0647,0;1.1139,-2.9321,0;1.9813,-2.4345,0;1.4836,-1.5671,0;1.9943,-4.2336,0;1.9915,-5.2336,0;.0616,-4.1123,0;.929,-3.6146,0;-.2512,-2.5623,0;.7417,-5.1632,0;-1.3021,-3.2425,0;
Duplicates	CHEMBL5197110_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197110_s0_p0.sdf