CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31764_s0_p0 (9758)

Formula C₁₇H₁₉NO₄

MW 301.34

InChIKey VHRSWCTVFBWHKE-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 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.63

logP 2.2186

PSA 84.16

MR 88.071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.7022

PM7_Total_Energy_ev -3711.24664

PM7_Electronic_Energy_ev -27771.92102

PM7_Dipole_Debye 5.19914

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.472

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 300.85

PM7_COSMO_Volue_cubic_ang 362.7

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 8.472

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.322

PM7_Electronigativity_ev 4.322

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.2505643373493975

OPENEYE_Name (1~{R},2~{R})-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1~{H}-isoquinoline-6,7-diol

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

Canonical_SMILES CN1CCc2c([C@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O

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

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

AuxInfo 1/0/N:16,1,2,13,14,17,5,3,4,8,6,7,15,9,12,10,11,18,19,22,20,21/rA:41cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s13;s7;;s8s15;s14s15s16;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:-.1369,3.4517,0;-.7817,4.2161,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;-.308,2.9819,0;-1.274,4.1287,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;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;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates ChEBI31764_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p0.sdf

Formula	C₁₇H₁₉NO₄
MW	301.34
InChIKey	VHRSWCTVFBWHKE-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	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.63
logP	2.2186
PSA	84.16
MR	88.071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.7022
PM7_Total_Energy_ev	-3711.24664
PM7_Electronic_Energy_ev	-27771.92102
PM7_Dipole_Debye	5.19914
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.472
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	300.85
PM7_COSMO_Volue_cubic_ang	362.7
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	8.472
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.322
PM7_Electronigativity_ev	4.322
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.2505643373493975
OPENEYE_Name	(1~{R},2~{R})-1-[(3,4-dihydroxyphenyl)methyl]-2-methyl-3,4-dihydro-1~{H}-isoquinoline-6,7-diol
SMILES	c1cc(c(cc1CC2c3cc(c(cc3CCN2C)O)O)O)O
Canonical_SMILES	CN1CCc2c([C@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O
InChI	1/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3
InChI_3D	1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:16,1,2,13,14,17,5,3,4,8,6,7,15,9,12,10,11,18,19,22,20,21/rA:41cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s13;s7;;s8s15;s14s15s16;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s19;s20;s21;s22;/rC:-.1369,3.4517,0;-.7817,4.2161,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3535,1.4968,0;1.9711,2.2797,0;3.4848,1.0014,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;-.308,2.9819,0;-1.274,4.1287,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;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;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	ChEBI31764_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31764_s0_p0.sdf