CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15944_s0_p0 (5285)

Formula C₁₇H₁₉NO₄

MW 301.34

InChIKey RHMGJTZOFARRHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.5703

PSA 81.95

MR 87.6387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.76397

PM7_Total_Energy_ev -3711.20375

PM7_Electronic_Energy_ev -26267.61699

PM7_Dipole_Debye 3.49673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.591

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 321.67

PM7_COSMO_Volue_cubic_ang 355.8

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 8.591

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 2.249591392764247

OPENEYE_Name 4-[[(1~{R})-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]benzene-1,2-diol

SMILES c1cc(c(cc1CC2c3cc(c(cc3CCN2)OC)O)O)O

Canonical_SMILES COc1cc2CCN[C@@H](c2cc1O)Cc1ccc(c(c1)O)O

InChI 1/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3

InChI_3D 1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:16,1,2,13,14,17,5,3,4,8,6,7,15,9,12,10,11,18,19,21,20,22/rA:41cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;s8s15;s14s15;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;/rC:4.0519,4.5535,0;4.6945,5.3197,0;.8707,-.4993,0;.8707,1.5185,0;5.3782,3.4347,0;1.7371,0,0;1.7414,1.0089,0;4.3887,3.6119,0;5.684,5.1426,0;0,1.0089,0;;6.0308,4.1992,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8638,-1.5013,0;3.7428,2.8485,0;3.4848,1.0014,0;6.3265,5.9088,0;-.8675,1.5063,0;7.0152,4.023,0;-.8653,-.5013,0;3.5597,4.6416,0;4.5241,5.7898,0;.8712,-.9993,0;.8707,2.0185,0;5.5466,2.964,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.1245,2.5255,0;3.3611,3.1714,0;3.9191,1.2491,0;6.1554,6.3786,0;-1.2998,1.2551,0;7.3376,4.4051,0;

Duplicates ChEBI15944_s0_p0;ChEBI27460_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p0.sdf

Formula	C₁₇H₁₉NO₄
MW	301.34
InChIKey	RHMGJTZOFARRHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.5703
PSA	81.95
MR	87.6387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.76397
PM7_Total_Energy_ev	-3711.20375
PM7_Electronic_Energy_ev	-26267.61699
PM7_Dipole_Debye	3.49673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.591
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	321.67
PM7_COSMO_Volue_cubic_ang	355.8
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	8.591
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	2.249591392764247
OPENEYE_Name	4-[[(1~{R})-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]benzene-1,2-diol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CCN2)OC)O)O)O
Canonical_SMILES	COc1cc2CCN[C@@H](c2cc1O)Cc1ccc(c(c1)O)O
InChI	1/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3
InChI_3D	1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:16,1,2,13,14,17,5,3,4,8,6,7,15,9,12,10,11,18,19,21,20,22/rA:41cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s4;s3d10;s5d9;s6;s13;s7;;s8s15;s14s15;s9;s10;s12;s11s16;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s19;s20;s21;/rC:4.0519,4.5535,0;4.6945,5.3197,0;.8707,-.4993,0;.8707,1.5185,0;5.3782,3.4347,0;1.7371,0,0;1.7414,1.0089,0;4.3887,3.6119,0;5.684,5.1426,0;0,1.0089,0;;6.0308,4.1992,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;-.8638,-1.5013,0;3.7428,2.8485,0;3.4848,1.0014,0;6.3265,5.9088,0;-.8675,1.5063,0;7.0152,4.023,0;-.8653,-.5013,0;3.5597,4.6416,0;4.5241,5.7898,0;.8712,-.9993,0;.8707,2.0185,0;5.5466,2.964,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.2918,1.8961,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;4.1245,2.5255,0;3.3611,3.1714,0;3.9191,1.2491,0;6.1554,6.3786,0;-1.2998,1.2551,0;7.3376,4.4051,0;
Duplicates	ChEBI15944_s0_p0;ChEBI27460_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15944_s0_p0.sdf