CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3889_p7 (1547)

Formula C₂₀H₂₀NO₆

MW 370.38

InChIKey NVOAXRBBRLDXSC-DIYPDDCSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.8947

PSA 89.66

MR 99.838

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.83003

PM7_Total_Energy_ev -4676.15714

PM7_Electronic_Energy_ev -38440.47839

PM7_Dipole_Debye 7.71277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.558

PM7_LUMO_Energy_ev -4.217

PM7_COSMO_Area_square_ang 346.52

PM7_COSMO_Volue_cubic_ang 409.59

PM7_Electron_Affinity_ev 4.217

PM7_Ionization_Energy_ev 11.558

PM7_Energy_Gap_ev 7.341

PM7_Global_Hardness_ev 3.6705

PM7_Global_Softness_ev 0.27244244653316985

PM7_Chemical_Potential_ev -7.8875

PM7_Electronigativity_ev 7.8875

PM7_Back_Donation_Energy_ev -0.917625

PM7_Electrophilicity_ev 8.474684137038551

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

SMILES c1cc2c(c3c1C(=O)C4(C3O)c5cc(c(cc5CC[NH+]4C)OC)O)OCO2

Canonical_SMILES COc1cc2CC[N@H+]([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/p+1/fC20H20NO6/h21H/q+1

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/p+1/t19-,20+/m0/s1

AuxInfo 1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHH/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;s21;/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;1.4612,1.7213,0;-.309,-2.6831,0;1.309,-2.6831,0;.8506,3.3364,0;2.5827,-1.6526,0;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;2.9781,-.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;2.1782,-1.9465,0;3.1273,-.5466,0;

Duplicates ChEBI3889_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p7.sdf

Formula	C₂₀H₂₀NO₆
MW	370.38
InChIKey	NVOAXRBBRLDXSC-DIYPDDCSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.8947
PSA	89.66
MR	99.838
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.83003
PM7_Total_Energy_ev	-4676.15714
PM7_Electronic_Energy_ev	-38440.47839
PM7_Dipole_Debye	7.71277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.558
PM7_LUMO_Energy_ev	-4.217
PM7_COSMO_Area_square_ang	346.52
PM7_COSMO_Volue_cubic_ang	409.59
PM7_Electron_Affinity_ev	4.217
PM7_Ionization_Energy_ev	11.558
PM7_Energy_Gap_ev	7.341
PM7_Global_Hardness_ev	3.6705
PM7_Global_Softness_ev	0.27244244653316985
PM7_Chemical_Potential_ev	-7.8875
PM7_Electronigativity_ev	7.8875
PM7_Back_Donation_Energy_ev	-0.917625
PM7_Electrophilicity_ev	8.474684137038551
OPENEYE_Name	(1~{S},2~{R},8'~{S})-7,8'-dihydroxy-6-methoxy-2-methyl-spiro[3,4-dihydro-2~{H}-isoquinolin-2-ium-1,7'-8~{H}-cyclopenta[e][1,3]benzodioxole]-6'-one
SMILES	c1cc2c(c3c1C(=O)C4(C3O)c5cc(c(cc5CC[NH+]4C)OC)O)OCO2
Canonical_SMILES	COc1cc2CC[N@H+]([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/p+1/fC20H20NO6/h21H/q+1
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/p+1/t19-,20+/m0/s1
AuxInfo	1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHH/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;s21;/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;1.4612,1.7213,0;-.309,-2.6831,0;1.309,-2.6831,0;.8506,3.3364,0;2.5827,-1.6526,0;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;2.9781,-.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;2.1782,-1.9465,0;3.1273,-.5466,0;
Duplicates	ChEBI3889_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3889_p7.sdf