CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31391_p7 (9372)

Formula C₁₇H₂₀NO₃

MW 286.35

InChIKey VXXVFIKKBBVGIR-SOJBYYBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 2.8358

PSA 54.13

MR 86.6727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.26357

PM7_Total_Energy_ev -3423.06271

PM7_Electronic_Energy_ev -25105.07737

PM7_Dipole_Debye 12.79502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.637

PM7_LUMO_Energy_ev -3.761

PM7_COSMO_Area_square_ang 310.7

PM7_COSMO_Volue_cubic_ang 350.03

PM7_Electron_Affinity_ev 3.761

PM7_Ionization_Energy_ev 11.637

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -7.699

PM7_Electronigativity_ev 7.699

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 7.525977780599289

OPENEYE_Name (2~{S},4~{S})-4-(4-hydroxyphenyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

SMILES c1cc(ccc1C2c3cc(c(cc3C[NH+](C2)C)O)OC)O

Canonical_SMILES COc1cc2c(cc1O)C[N@H+](C[C@H]2c1ccc(cc1)O)C

InChI 1/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/p+1/fC17H20NO3/h18H/q+1

InChI_3D 1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,13,14,7,8,10,9,15,11,12,18,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s8;;s7s9s14;;;s13s14s16;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s18;/rC:4.706,-1.6821,0;3.3702,-2.7893,0;5.3475,-2.456,0;4.0117,-3.5632,0;.8707,1.5185,0;.8707,-.4993,0;3.7207,-1.8526,0;1.7414,1.0089,0;1.7371,0,0;5.0036,-3.4005,0;0,1.0089,0;;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;5.2067,.6889,0;-.8638,-1.5013,0;3.4848,1.0014,0;5.6417,-4.1704,0;-.8675,1.5063,0;-.8653,-.5013,0;4.8792,-1.213,0;2.8772,-2.8724,0;5.8402,-2.3707,0;3.8365,-4.0315,0;.8707,2.0185,0;.8712,-.9993,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;6.1347,-4.0865,0;-1.2998,1.2551,0;3.6585,1.4703,0;

Duplicates ChEBI31391_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31391_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31391_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31391_p7.sdf

Formula	C₁₇H₂₀NO₃
MW	286.35
InChIKey	VXXVFIKKBBVGIR-SOJBYYBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	2.8358
PSA	54.13
MR	86.6727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.26357
PM7_Total_Energy_ev	-3423.06271
PM7_Electronic_Energy_ev	-25105.07737
PM7_Dipole_Debye	12.79502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.637
PM7_LUMO_Energy_ev	-3.761
PM7_COSMO_Area_square_ang	310.7
PM7_COSMO_Volue_cubic_ang	350.03
PM7_Electron_Affinity_ev	3.761
PM7_Ionization_Energy_ev	11.637
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-7.699
PM7_Electronigativity_ev	7.699
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	7.525977780599289
OPENEYE_Name	(2~{S},4~{S})-4-(4-hydroxyphenyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(ccc1C2c3cc(c(cc3C[NH+](C2)C)O)OC)O
Canonical_SMILES	COc1cc2c(cc1O)C[N@H+](C[C@H]2c1ccc(cc1)O)C
InChI	1/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/p+1/fC17H20NO3/h18H/q+1
InChI_3D	1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,13,14,7,8,10,9,15,11,12,18,19,20,21/E:(3,4)(5,6)/F:m/E:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s8;;s7s9s14;;;s13s14s16;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s19;s20;s18;/rC:4.706,-1.6821,0;3.3702,-2.7893,0;5.3475,-2.456,0;4.0117,-3.5632,0;.8707,1.5185,0;.8707,-.4993,0;3.7207,-1.8526,0;1.7414,1.0089,0;1.7371,0,0;5.0036,-3.4005,0;0,1.0089,0;;2.6125,1.5125,0;3.4805,-.0073,0;2.6039,-.5053,0;5.2067,.6889,0;-.8638,-1.5013,0;3.4848,1.0014,0;5.6417,-4.1704,0;-.8675,1.5063,0;-.8653,-.5013,0;4.8792,-1.213,0;2.8772,-2.8724,0;5.8402,-2.3707,0;3.8365,-4.0315,0;.8707,2.0185,0;.8712,-.9993,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;2.2806,-.8867,0;5.296,1.1809,0;5.1174,.197,0;5.6986,.5997,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;6.1347,-4.0865,0;-1.2998,1.2551,0;3.6585,1.4703,0;
Duplicates	ChEBI31391_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31391_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31391_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31391_p7.sdf