CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181320_s0_t0 (96920)

Formula C₂₀H₂₁NO₆

MW 371.39

InChIKey GIGLNPLPIFRSFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 1.9652

PSA 88.38

MR 100.24

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.766

PM7_Total_Energy_ev -4694.09365

PM7_Electronic_Energy_ev -39358.76522

PM7_Dipole_Debye 3.33475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 341.07

PM7_COSMO_Volue_cubic_ang 411.91

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 2.3803891267639607

OPENEYE_Name (1~{S},2~{S},8'~{R})-6-methoxy-2-methyl-2-oxido-spiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[e][1,3]benzodioxole]-7,8'-diol

SMILES c1cc2c(c3c1CC4(C3O)c5cc(c(cc5CC[N+]4(C)[O-])OC)O)OCO2

Canonical_SMILES COc1cc2CC[N@+]([C@]3(c2cc1O)Cc1c([C@H]3O)c2OCOc2cc1)(C)O

InChI 1/C20H21NO6/c1-21(24)6-5-11-7-16(25-2)14(22)8-13(11)20(21)9-12-3-4-15-18(27-10-26-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3

InChI_3D 1S/C20H21NO6/c1-21(24)6-5-11-7-16(25-2)14(22)8-13(11)20(21)9-12-3-4-15-18(27-10-26-15)17(12)19(20)23/h3-4,7-8,19,23-24H,5-6,9-10H2,1-2H3/p+1/t19-,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,1,2,14,15,3,4,13,16,6,5,7,11,9,12,8,10,17,18,21,25,26,22,27,23,24/CRV:21+1,24-1/rA:48cCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s4;s3d11;s5;s6;s14;;s8;s7s13s17;;;s15s18s19;s21;s9s16;s10s16;s11;s17;s12s20;s1;s2;s3;s4;s13;s13;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;4.5736,-1.5042,0;1.7167,4.8364,0;3.4487,-.1636,0;2.8059,-.9296,0;-.309,-2.6831,0;1.309,-2.6831,0;.8506,3.3364,0;2.6611,-2.3985,0;2.5827,4.3364,0;-.25,.433,0;-1,-.866,0;3.8817,3.0864,0;1.2836,1.5864,0;1.2646,1.037,0;1.9191,1.1762,0;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;2.9781,-.6581,0;4.9566,-1.1828,0;4.1906,-1.8256,0;4.895,-1.8872,0;1.4667,4.4034,0;1.2836,5.0864,0;1.9667,5.2694,0;.4176,3.0864,0;2.2566,-2.6924,0;

Duplicates ChEBI181320_s0_t0;ChEBI181320_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181320_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181320_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181320_s0_t0.sdf

Formula	C₂₀H₂₁NO₆
MW	371.39
InChIKey	GIGLNPLPIFRSFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	1.9652
PSA	88.38
MR	100.24
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.766
PM7_Total_Energy_ev	-4694.09365
PM7_Electronic_Energy_ev	-39358.76522
PM7_Dipole_Debye	3.33475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	341.07
PM7_COSMO_Volue_cubic_ang	411.91
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	2.3803891267639607
OPENEYE_Name	(1~{S},2~{S},8'~{R})-6-methoxy-2-methyl-2-oxido-spiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[e][1,3]benzodioxole]-7,8'-diol
SMILES	c1cc2c(c3c1CC4(C3O)c5cc(c(cc5CC[N+]4(C)[O-])OC)O)OCO2
Canonical_SMILES	COc1cc2CC[N@+]([C@]3(c2cc1O)Cc1c([C@H]3O)c2OCOc2cc1)(C)O
InChI	1/C20H21NO6/c1-21(24)6-5-11-7-16(25-2)14(22)8-13(11)20(21)9-12-3-4-15-18(27-10-26-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3
InChI_3D	1S/C20H21NO6/c1-21(24)6-5-11-7-16(25-2)14(22)8-13(11)20(21)9-12-3-4-15-18(27-10-26-15)17(12)19(20)23/h3-4,7-8,19,23-24H,5-6,9-10H2,1-2H3/p+1/t19-,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,1,2,14,15,3,4,13,16,6,5,7,11,9,12,8,10,17,18,21,25,26,22,27,23,24/CRV:21+1,24-1/rA:48cCCCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s8d9;s4;s3d11;s5;s6;s14;;s8;s7s13s17;;;s15s18s19;s21;s9s16;s10s16;s11;s17;s12s20;s1;s2;s3;s4;s13;s13;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;4.5736,-1.5042,0;1.7167,4.8364,0;3.4487,-.1636,0;2.8059,-.9296,0;-.309,-2.6831,0;1.309,-2.6831,0;.8506,3.3364,0;2.6611,-2.3985,0;2.5827,4.3364,0;-.25,.433,0;-1,-.866,0;3.8817,3.0864,0;1.2836,1.5864,0;1.2646,1.037,0;1.9191,1.1762,0;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;2.9781,-.6581,0;4.9566,-1.1828,0;4.1906,-1.8256,0;4.895,-1.8872,0;1.4667,4.4034,0;1.2836,5.0864,0;1.9667,5.2694,0;.4176,3.0864,0;2.2566,-2.6924,0;
Duplicates	ChEBI181320_s0_t0;ChEBI181320_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181320_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181320_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181320_s0_t0.sdf