CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7482_p7 (3336)

Formula C₂₁H₂₂NO₇

MW 400.41

InChIKey LMGZCSKYOKDBES-LDCFORTONA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.7309

PSA 87.89

MR 106.37

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.07453

PM7_Total_Energy_ev -5120.55839

PM7_Electronic_Energy_ev -43358.33729

PM7_Dipole_Debye 10.67841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.803

PM7_LUMO_Energy_ev -3.772

PM7_COSMO_Area_square_ang 372.74

PM7_COSMO_Volue_cubic_ang 444.09

PM7_Electron_Affinity_ev 3.772

PM7_Ionization_Energy_ev 11.803

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -7.7875

PM7_Electronigativity_ev 7.7875

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 7.551382922425601

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

SMILES c1cc(c(c2c1C(OC2=O)C3c4c(cc5c(c4O)OCO5)CC[NH+]3C)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1[N@@H+](C)CCc2c1c(O)c1c(c2)OCO1

InChI 1/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/fC21H22NO7/h22H/q+1

InChI_3D 1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/t16-,18+/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,14,15,3,16,6,5,10,8,7,4,17,12,18,11,9,13,22,27,23,28,29,24,25,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s6;s3;d8;s2;s4d10;d7s9;s4;s6;s14;;s7;s5s17;;;;s15s17s19;d13;s8s16;s9s16;s13s18;s12;s10s20;s11s21;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s22;/rC:3.2921,-2.7123,0;3.933,-3.4873,0;2.6012,.5067,0;1.9567,-3.8372,0;2.3025,-2.8913,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;3.5877,-4.432,0;2.6015,-4.6016,0;2.6037,-1.5046,0;.9503,-3.8008,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;1.5096,-2.2704,0;-1.7237,-.7034,0;5.2136,-5.0289,0;1.2738,-5.7139,0;0,-1.0057,0;.3336,-4.588,0;4.4313,.3108,0;4.4307,-1.3199,0;.674,-2.8323,0;2.6022,-2.5046,0;4.2283,-5.1998,0;2.2587,-5.5411,0;3.4637,-2.2427,0;4.4257,-3.4026,0;2.6005,1.0067,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;5.3951,-.1703,0;5.3949,-.8394,0;.5468,-1.8868,0;1.8574,-1.9112,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;5.2991,-5.5215,0;5.1282,-4.5362,0;5.7063,-4.9434,0;1.3602,-6.2064,0;1.1873,-5.2214,0;.7813,-5.8004,0;2.1688,-2.7539,0;-.1701,-1.4759,0;

Duplicates ChEBI7482_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p7.sdf

Formula	C₂₁H₂₂NO₇
MW	400.41
InChIKey	LMGZCSKYOKDBES-LDCFORTONA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.7309
PSA	87.89
MR	106.37
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.07453
PM7_Total_Energy_ev	-5120.55839
PM7_Electronic_Energy_ev	-43358.33729
PM7_Dipole_Debye	10.67841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.803
PM7_LUMO_Energy_ev	-3.772
PM7_COSMO_Area_square_ang	372.74
PM7_COSMO_Volue_cubic_ang	444.09
PM7_Electron_Affinity_ev	3.772
PM7_Ionization_Energy_ev	11.803
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-7.7875
PM7_Electronigativity_ev	7.7875
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	7.551382922425601
OPENEYE_Name	(3~{S})-3-[(5~{R},6~{S})-4-hydroxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6,7-dimethoxy-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c2c1C(OC2=O)C3c4c(cc5c(c4O)OCO5)CC[NH+]3C)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1[N@@H+](C)CCc2c1c(O)c1c(c2)OCO1
InChI	1/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/fC21H22NO7/h22H/q+1
InChI_3D	1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/t16-,18+/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,14,15,3,16,6,5,10,8,7,4,17,12,18,11,9,13,22,27,23,28,29,24,25,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s6;s3;d8;s2;s4d10;d7s9;s4;s6;s14;;s7;s5s17;;;;s15s17s19;d13;s8s16;s9s16;s13s18;s12;s10s20;s11s21;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s27;s22;/rC:3.2921,-2.7123,0;3.933,-3.4873,0;2.6012,.5067,0;1.9567,-3.8372,0;2.3025,-2.8913,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;3.5877,-4.432,0;2.6015,-4.6016,0;2.6037,-1.5046,0;.9503,-3.8008,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;1.5096,-2.2704,0;-1.7237,-.7034,0;5.2136,-5.0289,0;1.2738,-5.7139,0;0,-1.0057,0;.3336,-4.588,0;4.4313,.3108,0;4.4307,-1.3199,0;.674,-2.8323,0;2.6022,-2.5046,0;4.2283,-5.1998,0;2.2587,-5.5411,0;3.4637,-2.2427,0;4.4257,-3.4026,0;2.6005,1.0067,0;.5458,.8902,0;1.19,.8902,0;-.4922,-.0878,0;-.1728,.4692,0;5.3951,-.1703,0;5.3949,-.8394,0;.5468,-1.8868,0;1.8574,-1.9112,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;5.2991,-5.5215,0;5.1282,-4.5362,0;5.7063,-4.9434,0;1.3602,-6.2064,0;1.1873,-5.2214,0;.7813,-5.8004,0;2.1688,-2.7539,0;-.1701,-1.4759,0;
Duplicates	ChEBI7482_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7482_p7.sdf