CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3889_p0 (1546)

Formula C₂₀H₁₉NO₆

MW 369.37

InChIKey NVOAXRBBRLDXSC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.6805

PSA 88.46

MR 98.8753

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.95296

PM7_Total_Energy_ev -4668.80365

PM7_Electronic_Energy_ev -38008.32208

PM7_Dipole_Debye 1.10968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.598

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 344.15

PM7_COSMO_Volue_cubic_ang 405.81

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.598

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 2.888111627906977

OPENEYE_Name (1~{S},2~{R},8'~{S})-7,8'-dihydroxy-6-methoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-8~{H}-cyclopenta[e][1,3]benzodioxole]-6'-one

SMILES c1cc2c(c3c1C(=O)C4(C3O)c5cc(c(cc5CCN4C)OC)O)OCO2

Canonical_SMILES COc1cc2CCN([C@]3(c2cc1O)C(=O)c1c([C@@H]3O)c2OCOc2cc1)C

InChI 1/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,19,22,24H,5-6,9H2,1-2H3

InChI_3D 1S/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,19,22,24H,5-6,9H2,1-2H3/t19-,20+/m0/s1

AuxInfo 1/0/N:19,20,1,2,14,15,3,4,16,6,5,7,11,9,12,8,10,13,17,18,21,25,22,26,27,23,24/rA:46cCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s4;s3d11;s5;s6;s14;;s8;s7s13s17;;;s15s18s19;d13;s9s16;s10s16;s11;s17;s12s20;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;-.5,-.866,0;3.4487,2.8364,0;1.7167,1.8364,0;1,0,0;3.4487,1.8364,0;2.5827,1.3364,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1.7167,2.8364,0;2.5827,3.3364,0;1.6691,.7431,0;4.3147,1.3364,0;4.3147,.3364,0;.5,-3.2709,0;2.4781,-.6581,0;2.5827,.3364,0;3.4487,-1.9136,0;1.7167,4.8364,0;3.4487,-.1636,0;1.4612,1.7213,0;-.309,-2.6831,0;1.309,-2.6831,0;.8506,3.3364,0;3.4781,-.6581,0;2.5827,4.3364,0;-.25,.433,0;-1,-.866,0;3.8817,3.0864,0;1.2836,1.5864,0;4.4857,1.8063,0;4.8071,1.2496,0;4.8071,.4232,0;4.4857,-.1334,0;.8346,-3.6425,0;.1654,-3.6425,0;2.5304,-1.1554,0;3.9487,-1.9136,0;2.9487,-1.9136,0;3.4487,-2.4136,0;1.4667,4.4034,0;1.2836,5.0864,0;1.9667,5.2694,0;.4176,3.0864,0;3.7281,-.2251,0;

Duplicates ChEBI3889_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p0.sdf

Formula	C₂₀H₁₉NO₆
MW	369.37
InChIKey	NVOAXRBBRLDXSC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.6805
PSA	88.46
MR	98.8753
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.95296
PM7_Total_Energy_ev	-4668.80365
PM7_Electronic_Energy_ev	-38008.32208
PM7_Dipole_Debye	1.10968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.598
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	344.15
PM7_COSMO_Volue_cubic_ang	405.81
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.598
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	2.888111627906977
OPENEYE_Name	(1~{S},2~{R},8'~{S})-7,8'-dihydroxy-6-methoxy-2-methyl-spiro[3,4-dihydroisoquinoline-1,7'-8~{H}-cyclopenta[e][1,3]benzodioxole]-6'-one
SMILES	c1cc2c(c3c1C(=O)C4(C3O)c5cc(c(cc5CCN4C)OC)O)OCO2
Canonical_SMILES	COc1cc2CCN([C@]3(c2cc1O)C(=O)c1c([C@@H]3O)c2OCOc2cc1)C
InChI	1/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,19,22,24H,5-6,9H2,1-2H3
InChI_3D	1S/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,19,22,24H,5-6,9H2,1-2H3/t19-,20+/m0/s1
AuxInfo	1/0/N:19,20,1,2,14,15,3,4,16,6,5,7,11,9,12,8,10,13,17,18,21,25,22,26,27,23,24/rA:46cCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s4;s3d11;s5;s6;s14;;s8;s7s13s17;;;s15s18s19;d13;s9s16;s10s16;s11;s17;s12s20;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s25;s26;/rC:;-.5,-.866,0;3.4487,2.8364,0;1.7167,1.8364,0;1,0,0;3.4487,1.8364,0;2.5827,1.3364,0;1.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1.7167,2.8364,0;2.5827,3.3364,0;1.6691,.7431,0;4.3147,1.3364,0;4.3147,.3364,0;.5,-3.2709,0;2.4781,-.6581,0;2.5827,.3364,0;3.4487,-1.9136,0;1.7167,4.8364,0;3.4487,-.1636,0;1.4612,1.7213,0;-.309,-2.6831,0;1.309,-2.6831,0;.8506,3.3364,0;3.4781,-.6581,0;2.5827,4.3364,0;-.25,.433,0;-1,-.866,0;3.8817,3.0864,0;1.2836,1.5864,0;4.4857,1.8063,0;4.8071,1.2496,0;4.8071,.4232,0;4.4857,-.1334,0;.8346,-3.6425,0;.1654,-3.6425,0;2.5304,-1.1554,0;3.9487,-1.9136,0;2.9487,-1.9136,0;3.4487,-2.4136,0;1.4667,4.4034,0;1.2836,5.0864,0;1.9667,5.2694,0;.4176,3.0864,0;3.7281,-.2251,0;
Duplicates	ChEBI3889_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p0.sdf