CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3092_p7 (1018)

Formula C₂₀H₁₈NO₆

MW 368.37

InChIKey IYGYMKDQCDOMRE-RVKQRAHDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 50

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.7368

PSA 67.66

MR 97.4262

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.54525

PM7_Total_Energy_ev -4648.18655

PM7_Electronic_Energy_ev -36965.6152

PM7_Dipole_Debye 11.28525

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.75

PM7_LUMO_Energy_ev -3.965

PM7_COSMO_Area_square_ang 343

PM7_COSMO_Volue_cubic_ang 400.43

PM7_Electron_Affinity_ev 3.965

PM7_Ionization_Energy_ev 11.75

PM7_Energy_Gap_ev 7.785

PM7_Global_Hardness_ev 3.8925

PM7_Global_Softness_ev 0.25690430314707774

PM7_Chemical_Potential_ev -7.8575

PM7_Electronigativity_ev 7.8575

PM7_Back_Donation_Energy_ev -0.973125

PM7_Electrophilicity_ev 7.930675176621708

OPENEYE_Name (6~{R})-6-[(5~{S},6~{R})-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6~{H}-furo[3,4-e][1,3]benzodioxol-8-one

SMILES c1cc2c(c3c1C(OC3=O)C4c5cc6c(cc5CC[NH+]4C)OCO6)OCO2

Canonical_SMILES C[N@@H+]1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1

InChI 1/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/p+1/fC20H18NO6/h21H/q+1

InChI_3D 1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/p+1/t17-,18+/m0/s1

AuxInfo 1/1/N:20,1,2,14,15,3,4,17,16,7,6,8,9,10,11,5,18,19,12,13,21,22,23,24,25,26,27/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3;d4s7;s2;s3;s4d10;s5d9;s5;s7;s14;;;s8;s6s18;;s15s18s20;d13;s9s16;s10s17;s11s17;s12s16;s13s19;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;/rC:3.2954,-2.7158,0;3.9425,-3.4891,0;2.6012,.5067,0;2.6037,-1.5046,0;1.9572,-3.8393,0;2.3034,-2.8922,0;1.7357,0,0;1.7371,-1.0057,0;3.5976,-4.4388,0;3.4726,-.0003,0;3.4722,-1.0081,0;2.6117,-4.6063,0;.9496,-3.8028,0;.8679,.5078,0;;3.3625,-6.0399,0;5.0234,-.5047,0;.8679,-1.5035,0;1.5096,-2.2704,0;-1.7237,-.7034,0;0,-1.0057,0;.333,-4.59,0;4.0616,-5.3246,0;4.4313,.3108,0;4.4307,-1.3199,0;2.4665,-5.5958,0;.6729,-2.8331,0;3.4664,-2.2459,0;4.4349,-3.4024,0;2.6005,1.0067,0;2.6029,-2.0046,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;3.0949,-6.4622,0;3.7546,-6.3501,0;5.3951,-.1703,0;5.3949,-.8394,0;.5468,-1.8868,0;1.8574,-1.9112,0;-1.8101,-1.1959,0;-2.2162,-.6171,0;-1.6373,-.211,0;-.1701,-1.4759,0;

Duplicates ChEBI3092_p7;ChEBI68991_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p7.sdf

Formula	C₂₀H₁₈NO₆
MW	368.37
InChIKey	IYGYMKDQCDOMRE-RVKQRAHDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	50
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.7368
PSA	67.66
MR	97.4262
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.54525
PM7_Total_Energy_ev	-4648.18655
PM7_Electronic_Energy_ev	-36965.6152
PM7_Dipole_Debye	11.28525
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.75
PM7_LUMO_Energy_ev	-3.965
PM7_COSMO_Area_square_ang	343
PM7_COSMO_Volue_cubic_ang	400.43
PM7_Electron_Affinity_ev	3.965
PM7_Ionization_Energy_ev	11.75
PM7_Energy_Gap_ev	7.785
PM7_Global_Hardness_ev	3.8925
PM7_Global_Softness_ev	0.25690430314707774
PM7_Chemical_Potential_ev	-7.8575
PM7_Electronigativity_ev	7.8575
PM7_Back_Donation_Energy_ev	-0.973125
PM7_Electrophilicity_ev	7.930675176621708
OPENEYE_Name	(6~{R})-6-[(5~{S},6~{R})-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6~{H}-furo[3,4-e][1,3]benzodioxol-8-one
SMILES	c1cc2c(c3c1C(OC3=O)C4c5cc6c(cc5CC[NH+]4C)OCO6)OCO2
Canonical_SMILES	C[N@@H+]1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1
InChI	1/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/p+1/fC20H18NO6/h21H/q+1
InChI_3D	1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/p+1/t17-,18+/m0/s1
AuxInfo	1/1/N:20,1,2,14,15,3,4,17,16,7,6,8,9,10,11,5,18,19,12,13,21,22,23,24,25,26,27/F:m/rA:45cCCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3;d4s7;s2;s3;s4d10;s5d9;s5;s7;s14;;;s8;s6s18;;s15s18s20;d13;s9s16;s10s17;s11s17;s12s16;s13s19;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;/rC:3.2954,-2.7158,0;3.9425,-3.4891,0;2.6012,.5067,0;2.6037,-1.5046,0;1.9572,-3.8393,0;2.3034,-2.8922,0;1.7357,0,0;1.7371,-1.0057,0;3.5976,-4.4388,0;3.4726,-.0003,0;3.4722,-1.0081,0;2.6117,-4.6063,0;.9496,-3.8028,0;.8679,.5078,0;;3.3625,-6.0399,0;5.0234,-.5047,0;.8679,-1.5035,0;1.5096,-2.2704,0;-1.7237,-.7034,0;0,-1.0057,0;.333,-4.59,0;4.0616,-5.3246,0;4.4313,.3108,0;4.4307,-1.3199,0;2.4665,-5.5958,0;.6729,-2.8331,0;3.4664,-2.2459,0;4.4349,-3.4024,0;2.6005,1.0067,0;2.6029,-2.0046,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;3.0949,-6.4622,0;3.7546,-6.3501,0;5.3951,-.1703,0;5.3949,-.8394,0;.5468,-1.8868,0;1.8574,-1.9112,0;-1.8101,-1.1959,0;-2.2162,-.6171,0;-1.6373,-.211,0;-.1701,-1.4759,0;
Duplicates	ChEBI3092_p7;ChEBI68991_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p7.sdf