CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16718_p0 (5844)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey BHLYRWXGMIUIHG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 2.8246

PSA 62.16

MR 97.009

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.6141

PM7_Total_Energy_ev -4010.31841

PM7_Electronic_Energy_ev -31937.26006

PM7_Dipole_Debye 4.10641

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.213

PM7_LUMO_Energy_ev 0.038

PM7_COSMO_Area_square_ang 336.65

PM7_COSMO_Volue_cubic_ang 400.38

PM7_Electron_Affinity_ev -0.038

PM7_Ionization_Energy_ev 8.213

PM7_Energy_Gap_ev 8.251

PM7_Global_Hardness_ev 4.1255

PM7_Global_Softness_ev 0.24239486122894194

PM7_Chemical_Potential_ev -4.0875

PM7_Electronigativity_ev 4.0875

PM7_Back_Donation_Energy_ev -1.031375

PM7_Electrophilicity_ev 2.024925009089807

OPENEYE_Name (1~{S},2~{S})-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol

SMILES c1cc(c(cc1CC2c3cc(c(cc3CCN2C)OC)O)O)OC

Canonical_SMILES COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC

InChI 1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3

InChI_3D 1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:16,17,18,1,2,13,14,19,5,3,4,8,6,7,15,12,10,9,11,20,22,21,23,24/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;;;s8s15;s14s15s16;s10;s12;s9s17;s11s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;/rC:.3442,2.8763,0;-.3006,3.6407,0;.8707,-.4993,0;.8707,1.5185,0;1.6737,3.9913,0;1.7371,0,0;1.7414,1.0089,0;1.3296,3.0468,0;.0435,4.5852,0;0,1.0089,0;;1.0324,4.7653,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;-1.5857,5.1733,0;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-.8675,1.5063,0;1.3747,5.7049,0;-.6013,5.3495,0;-.8653,-.5013,0;.1731,2.4065,0;-.7929,3.5533,0;.8712,-.9993,0;.8707,2.0185,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.4975,4.6811,0;-1.6738,5.6655,0;-2.0778,5.0852,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.2998,1.2551,0;1.0534,6.088,0;

Duplicates ChEBI16718_p0;ChEBI17428_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p0.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	BHLYRWXGMIUIHG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	2.8246
PSA	62.16
MR	97.009
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.6141
PM7_Total_Energy_ev	-4010.31841
PM7_Electronic_Energy_ev	-31937.26006
PM7_Dipole_Debye	4.10641
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.213
PM7_LUMO_Energy_ev	0.038
PM7_COSMO_Area_square_ang	336.65
PM7_COSMO_Volue_cubic_ang	400.38
PM7_Electron_Affinity_ev	-0.038
PM7_Ionization_Energy_ev	8.213
PM7_Energy_Gap_ev	8.251
PM7_Global_Hardness_ev	4.1255
PM7_Global_Softness_ev	0.24239486122894194
PM7_Chemical_Potential_ev	-4.0875
PM7_Electronigativity_ev	4.0875
PM7_Back_Donation_Energy_ev	-1.031375
PM7_Electrophilicity_ev	2.024925009089807
OPENEYE_Name	(1~{S},2~{S})-1-[(3-hydroxy-4-methoxy-phenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CCN2C)OC)O)O)OC
Canonical_SMILES	COc1ccc(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC
InChI	1/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3
InChI_3D	1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:16,17,18,1,2,13,14,19,5,3,4,8,6,7,15,12,10,9,11,20,22,21,23,24/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;;;s8s15;s14s15s16;s10;s12;s9s17;s11s18;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;/rC:.3442,2.8763,0;-.3006,3.6407,0;.8707,-.4993,0;.8707,1.5185,0;1.6737,3.9913,0;1.7371,0,0;1.7414,1.0089,0;1.3296,3.0468,0;.0435,4.5852,0;0,1.0089,0;;1.0324,4.7653,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;-1.5857,5.1733,0;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-.8675,1.5063,0;1.3747,5.7049,0;-.6013,5.3495,0;-.8653,-.5013,0;.1731,2.4065,0;-.7929,3.5533,0;.8712,-.9993,0;.8707,2.0185,0;2.1664,4.0765,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.4975,4.6811,0;-1.6738,5.6655,0;-2.0778,5.0852,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.2998,1.2551,0;1.0534,6.088,0;
Duplicates	ChEBI16718_p0;ChEBI17428_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16718_p0.sdf