CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3092_p0 (1017)

Formula C₂₀H₁₇NO₆

MW 367.36

InChIKey IYGYMKDQCDOMRE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.5226

PSA 66.46

MR 96.4635

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.84088

PM7_Total_Energy_ev -4641.36132

PM7_Electronic_Energy_ev -36490.98057

PM7_Dipole_Debye 4.73547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 340.26

PM7_COSMO_Volue_cubic_ang 396.05

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 2.891485659111055

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

SMILES c1cc2c(c3c1C(OC3=O)C4c5cc6c(cc5CCN4C)OCO6)OCO2

Canonical_SMILES CN1CCc2c([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

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/t17-,18+/m0/s1

AuxInfo 1/0/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/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/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;/rC:.1776,-3.1604,0;-.5238,-3.8848,0;2.6012,.5067,0;2.6037,-1.5046,0;1.4309,-4.3779,0;1.1542,-3.4082,0;1.7357,0,0;1.7371,-1.0057,0;-.2486,-4.857,0;3.4726,-.0003,0;3.4722,-1.0081,0;.7225,-5.0956,0;2.4384,-4.4146,0;.8679,.5078,0;;-.1302,-6.4709,0;5.0234,-.5047,0;.8679,-1.5035,0;1.9909,-2.8456,0;-.8653,-1.5069,0;0,-1.0057,0;2.9965,-5.2444,0;-.7756,-5.7069,0;4.4313,.3108,0;4.4307,-1.3199,0;.7957,-6.0929,0;2.7847,-3.4674,0;.0411,-2.6794,0;-1.0087,-3.7627,0;2.6005,1.0067,0;2.6029,-2.0046,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;.1061,-6.9116,0;-.5437,-6.7519,0;5.3951,-.1703,0;5.3949,-.8394,0;.5468,-1.8868,0;2.3387,-2.4864,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-1.298,-1.7575,0;

Duplicates ChEBI3092_p0;ChEBI68991_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p0.sdf

Formula	C₂₀H₁₇NO₆
MW	367.36
InChIKey	IYGYMKDQCDOMRE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.5226
PSA	66.46
MR	96.4635
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.84088
PM7_Total_Energy_ev	-4641.36132
PM7_Electronic_Energy_ev	-36490.98057
PM7_Dipole_Debye	4.73547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	340.26
PM7_COSMO_Volue_cubic_ang	396.05
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	2.891485659111055
OPENEYE_Name	(6~{R})-6-[(5~{S},6~{R})-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6~{H}-furo[3,4-e][1,3]benzodioxol-8-one
SMILES	c1cc2c(c3c1C(OC3=O)C4c5cc6c(cc5CCN4C)OCO6)OCO2
Canonical_SMILES	CN1CCc2c([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
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/t17-,18+/m0/s1
AuxInfo	1/0/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/rA:44cCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/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;/rC:.1776,-3.1604,0;-.5238,-3.8848,0;2.6012,.5067,0;2.6037,-1.5046,0;1.4309,-4.3779,0;1.1542,-3.4082,0;1.7357,0,0;1.7371,-1.0057,0;-.2486,-4.857,0;3.4726,-.0003,0;3.4722,-1.0081,0;.7225,-5.0956,0;2.4384,-4.4146,0;.8679,.5078,0;;-.1302,-6.4709,0;5.0234,-.5047,0;.8679,-1.5035,0;1.9909,-2.8456,0;-.8653,-1.5069,0;0,-1.0057,0;2.9965,-5.2444,0;-.7756,-5.7069,0;4.4313,.3108,0;4.4307,-1.3199,0;.7957,-6.0929,0;2.7847,-3.4674,0;.0411,-2.6794,0;-1.0087,-3.7627,0;2.6005,1.0067,0;2.6029,-2.0046,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;.1061,-6.9116,0;-.5437,-6.7519,0;5.3951,-.1703,0;5.3949,-.8394,0;.5468,-1.8868,0;2.3387,-2.4864,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-1.298,-1.7575,0;
Duplicates	ChEBI3092_p0;ChEBI68991_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3092_p0.sdf