CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06174_p7 (5690)

Formula C₂₂H₂₄NO₇

MW 414.43

InChIKey AKNNEGZIBPJZJG-VOXRIEKJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.0339

PSA 76.89

MR 110.839

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.93977

PM7_Total_Energy_ev -5270.15793

PM7_Electronic_Energy_ev -46358.37241

PM7_Dipole_Debye 10.67057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.571

PM7_LUMO_Energy_ev -3.71

PM7_COSMO_Area_square_ang 385.69

PM7_COSMO_Volue_cubic_ang 468.13

PM7_Electron_Affinity_ev 3.71

PM7_Ionization_Energy_ev 11.571

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -7.6405

PM7_Electronigativity_ev 7.6405

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 7.42618499554764

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

SMILES c1cc(c(c2c1C(OC2=O)C3c4c(cc5c(c4OC)OCO5)CC[NH+]3C)OC)OC

Canonical_SMILES COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1[N@@H+](C)CCc2c1c(OC)c1c(c2)OCO1

InChI 1/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/p+1/fC22H24NO7/h23H/q+1

InChI_3D 1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/p+1/t17-,18+/m1/s1

AuxInfo 1/1/N:19,20,21,22,1,2,14,15,3,16,6,5,10,8,7,4,17,18,11,9,12,13,23,24,28,29,30,25,26,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s6;s3;d8;s2;s4d10;d7s9;s4;s6;s14;;s7;s5s17;;;;;s15s17s19;d13;s8s16;s9s16;s13s18;s10s20;s11s21;s12s22;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:-2.0387,-3.2856,0;-2.6801,-4.0602,0;2.6012,.5067,0;-.7041,-4.4114,0;-1.0492,-3.4653,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;-2.3354,-5.0051,0;-1.3494,-5.1754,0;2.6037,-1.5046,0;.3024,-4.3756,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;-.256,-2.8449,0;-1.7237,-.7034,0;-3.9618,-5.6009,0;-.0224,-6.2885,0;3.4675,-3.0059,0;0,-1.0057,0;.9186,-5.1632,0;4.4313,.3108,0;4.4307,-1.3199,0;.5793,-3.4073,0;-2.9766,-5.7725,0;-1.0072,-6.115,0;2.6022,-2.5046,0;-2.2101,-2.8159,0;-3.1728,-3.9752,0;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;1.1888,-1.887,0;-.6036,-2.4854,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;-3.876,-5.1084,0;-4.0476,-6.0935,0;-4.4544,-5.5152,0;.0644,-5.7961,0;-.1091,-6.781,0;.47,-6.3753,0;3.7181,-2.5733,0;3.2168,-3.4385,0;3.9001,-3.2566,0;-.1701,-1.4759,0;

Duplicates DB06174_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06174_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06174_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06174_p7.sdf

Formula	C₂₂H₂₄NO₇
MW	414.43
InChIKey	AKNNEGZIBPJZJG-VOXRIEKJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.0339
PSA	76.89
MR	110.839
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.93977
PM7_Total_Energy_ev	-5270.15793
PM7_Electronic_Energy_ev	-46358.37241
PM7_Dipole_Debye	10.67057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.571
PM7_LUMO_Energy_ev	-3.71
PM7_COSMO_Area_square_ang	385.69
PM7_COSMO_Volue_cubic_ang	468.13
PM7_Electron_Affinity_ev	3.71
PM7_Ionization_Energy_ev	11.571
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-7.6405
PM7_Electronigativity_ev	7.6405
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	7.42618499554764
OPENEYE_Name	(3~{S})-6,7-dimethoxy-3-[(5~{R},6~{S})-4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3~{H}-isobenzofuran-1-one
SMILES	c1cc(c(c2c1C(OC2=O)C3c4c(cc5c(c4OC)OCO5)CC[NH+]3C)OC)OC
Canonical_SMILES	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1[N@@H+](C)CCc2c1c(OC)c1c(c2)OCO1
InChI	1/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/p+1/fC22H24NO7/h23H/q+1
InChI_3D	1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/p+1/t17-,18+/m1/s1
AuxInfo	1/1/N:19,20,21,22,1,2,14,15,3,16,6,5,10,8,7,4,17,18,11,9,12,13,23,24,28,29,30,25,26,27/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d4;d3;s6;s3;d8;s2;s4d10;d7s9;s4;s6;s14;;s7;s5s17;;;;;s15s17s19;d13;s8s16;s9s16;s13s18;s10s20;s11s21;s12s22;s1;s2;s3;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:-2.0387,-3.2856,0;-2.6801,-4.0602,0;2.6012,.5067,0;-.7041,-4.4114,0;-1.0492,-3.4653,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;-2.3354,-5.0051,0;-1.3494,-5.1754,0;2.6037,-1.5046,0;.3024,-4.3756,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;-.256,-2.8449,0;-1.7237,-.7034,0;-3.9618,-5.6009,0;-.0224,-6.2885,0;3.4675,-3.0059,0;0,-1.0057,0;.9186,-5.1632,0;4.4313,.3108,0;4.4307,-1.3199,0;.5793,-3.4073,0;-2.9766,-5.7725,0;-1.0072,-6.115,0;2.6022,-2.5046,0;-2.2101,-2.8159,0;-3.1728,-3.9752,0;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;1.1888,-1.887,0;-.6036,-2.4854,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;-3.876,-5.1084,0;-4.0476,-6.0935,0;-4.4544,-5.5152,0;.0644,-5.7961,0;-.1091,-6.781,0;.47,-6.3753,0;3.7181,-2.5733,0;3.2168,-3.4385,0;3.9001,-3.2566,0;-.1701,-1.4759,0;
Duplicates	DB06174_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06174_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06174_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06174_p7.sdf