CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16387_p7 (5607)

Formula C₁₈H₂₂NO₃

MW 300.38

InChIKey BOKVLBSSPUTWLV-ZSQPXUFPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

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 2.04

logP 3.0302

PSA 54.13

MR 91.4797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.7177

PM7_Total_Energy_ev -3573.18978

PM7_Electronic_Energy_ev -27637.84771

PM7_Dipole_Debye 9.81714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.617

PM7_LUMO_Energy_ev -3.556

PM7_COSMO_Area_square_ang 315.67

PM7_COSMO_Volue_cubic_ang 372.85

PM7_Electron_Affinity_ev 3.556

PM7_Ionization_Energy_ev 11.617

PM7_Energy_Gap_ev 8.061

PM7_Global_Hardness_ev 4.0305

PM7_Global_Softness_ev 0.24810817516437167

PM7_Chemical_Potential_ev -7.5865

PM7_Electronigativity_ev 7.5865

PM7_Back_Donation_Energy_ev -1.007625

PM7_Electrophilicity_ev 7.139930808832651

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

SMILES c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)O)O

Canonical_SMILES COc1cc2CC[N@H+]([C@@H](c2cc1O)Cc1ccc(cc1)O)C

InChI 1/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/fC18H22NO3/h19H/q+1

InChI_3D 1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,4,13,14,18,5,6,9,7,10,8,15,11,12,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s6;s5d11;s7;s13;s8;;;s9s15;s14s15s16;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;s19;/rC:-.1361,3.4474,0;1.1949,4.5603,0;-.7809,4.2186,0;.5501,5.3315,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.441,5.1645,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.0927,2.6424,0;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0825,5.9317,0;-.8675,1.5063,0;-.8653,-.5013,0;-.3073,2.9776,0;1.6876,4.6456,0;-1.2732,4.1312,0;.7234,5.8005,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.575,5.8457,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates ChEBI16387_p7;ChEBI17041_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16387_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16387_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16387_p7.sdf

Formula	C₁₈H₂₂NO₃
MW	300.38
InChIKey	BOKVLBSSPUTWLV-ZSQPXUFPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
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	2.04
logP	3.0302
PSA	54.13
MR	91.4797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.7177
PM7_Total_Energy_ev	-3573.18978
PM7_Electronic_Energy_ev	-27637.84771
PM7_Dipole_Debye	9.81714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.617
PM7_LUMO_Energy_ev	-3.556
PM7_COSMO_Area_square_ang	315.67
PM7_COSMO_Volue_cubic_ang	372.85
PM7_Electron_Affinity_ev	3.556
PM7_Ionization_Energy_ev	11.617
PM7_Energy_Gap_ev	8.061
PM7_Global_Hardness_ev	4.0305
PM7_Global_Softness_ev	0.24810817516437167
PM7_Chemical_Potential_ev	-7.5865
PM7_Electronigativity_ev	7.5865
PM7_Back_Donation_Energy_ev	-1.007625
PM7_Electrophilicity_ev	7.139930808832651
OPENEYE_Name	(1~{R},2~{R})-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1cc(ccc1CC2c3cc(c(cc3CC[NH+]2C)OC)O)O
Canonical_SMILES	COc1cc2CC[N@H+]([C@@H](c2cc1O)Cc1ccc(cc1)O)C
InChI	1/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/fC18H22NO3/h19H/q+1
InChI_3D	1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,4,13,14,18,5,6,9,7,10,8,15,11,12,19,20,21,22/E:(3,4)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s6;s5d11;s7;s13;s8;;;s9s15;s14s15s16;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s21;s19;/rC:-.1361,3.4474,0;1.1949,4.5603,0;-.7809,4.2186,0;.5501,5.3315,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.441,5.1645,0;0,1.0089,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.0927,2.6424,0;-.8638,-1.5013,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0825,5.9317,0;-.8675,1.5063,0;-.8653,-.5013,0;-.3073,2.9776,0;1.6876,4.6456,0;-1.2732,4.1312,0;.7234,5.8005,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.575,5.8457,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	ChEBI16387_p7;ChEBI17041_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16387_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16387_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16387_p7.sdf