CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181476_s0 (97012)

Formula C₂₅H₂₈NO₈

MW 470.5

InChIKey XTRKZMFPKIQAIJ-OZRQZKRVNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.7983

PSA 96.59

MR 128.406

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.04614

PM7_Total_Energy_ev -5987.80816

PM7_Electronic_Energy_ev -56099.00644

PM7_Dipole_Debye 7.09437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.653

PM7_LUMO_Energy_ev -3.418

PM7_COSMO_Area_square_ang 430.49

PM7_COSMO_Volue_cubic_ang 536.81

PM7_Electron_Affinity_ev 3.418

PM7_Ionization_Energy_ev 10.653

PM7_Energy_Gap_ev 7.235

PM7_Global_Hardness_ev 3.6175

PM7_Global_Softness_ev 0.27643400138217

PM7_Chemical_Potential_ev -7.0355

PM7_Electronigativity_ev 7.0355

PM7_Back_Donation_Energy_ev -0.904375

PM7_Electrophilicity_ev 6.841501071181756

OPENEYE_Name 1-(6-hydroxy-4,7-dimethoxy-benzofuran-5-yl)-2-[(5~{S})-4-methoxy-6,6-dimethyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone

SMILES c1coc2c1c(c(c(c2OC)O)C(=O)CC3c4c(cc5c(c4OC)OCO5)CC[N+]3(C)C)OC

Canonical_SMILES COc1c2OCOc2cc2c1[C@H](CC(=O)c1c(O)c(OC)c3c(c1OC)cco3)[N+](CC2)(C)C

InChI 1/C25H27NO8/c1-26(2)8-6-13-10-17-23(34-12-33-17)24(30-4)18(13)15(26)11-16(27)19-20(28)25(31-5)22-14(7-9-32-22)21(19)29-3/h7,9-10,15H,6,8,11-12H2,1-5H3/p+1/fC25H28NO8/h28H/q+1

InChI_3D 1S/C25H27NO8/c1-26(2)8-6-13-10-17-23(34-12-33-17)24(30-4)18(13)15(26)11-16(27)19-20(28)25(31-5)22-14(7-9-32-22)21(19)29-3/h7,9-10,15H,6,8,11-12H2,1-5H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,16,1,17,3,2,25,18,6,4,19,15,9,7,5,12,11,8,10,13,14,26,27,31,32,33,34,28,29,30/E:(1,2)/F:m/E:m/CRV:26+1,28-1/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;s6;d4;s2;d9;s4d5;s5;d7s10;s8d12;s5;s6;s16;;s7;;;;;;s15s19;s17s19s20s21;d15;s3s8;s9s18;s10s18;s12;s11s22;s13s23;s14s24;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/rC:-.7181,-6.1667,0;2.6012,.5067,0;-.6507,-7.1716,0;.2168,-5.7922,0;1.5506,-4.681,0;1.7357,0,0;1.7371,-1.0057,0;.8619,-6.5654,0;3.4726,-.0003,0;3.4722,-1.0081,0;.5652,-4.8548,0;2.1949,-5.4533,0;2.6037,-1.5046,0;1.8538,-6.3994,0;2.1514,-3.0374,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;-.5954,-2.6513,0;-1.7237,-.7034,0;-1.0604,-4.257,0;3.4663,-3.7559,0;2.1498,-8.106,0;1.5096,-2.2704,0;0,-1.0057,0;3.1364,-2.8651,0;.3257,-7.4179,0;4.4313,.3108,0;4.4307,-1.3199,0;3.1797,-5.2795,0;-.0751,-4.0866,0;2.6011,-3.2546,0;2.4945,-7.1673,0;-1.1413,-5.9006,0;2.6005,1.0067,0;-1.0346,-7.492,0;.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;-.1253,-2.8214,0;-1.0656,-2.4812,0;-.7655,-3.1215,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;-.9753,-4.7497,0;-1.1456,-3.7643,0;-1.5531,-4.3422,0;3.717,-3.3233,0;3.2157,-4.1885,0;3.899,-4.0066,0;2.6192,-8.2784,0;1.6804,-7.9337,0;1.9775,-8.5754,0;1.1262,-2.5913,0;1.8931,-1.9496,0;3.5011,-5.6625,0;

Duplicates ChEBI181476_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181476_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181476_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181476_s0.sdf

Formula	C₂₅H₂₈NO₈
MW	470.5
InChIKey	XTRKZMFPKIQAIJ-OZRQZKRVNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.7983
PSA	96.59
MR	128.406
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.04614
PM7_Total_Energy_ev	-5987.80816
PM7_Electronic_Energy_ev	-56099.00644
PM7_Dipole_Debye	7.09437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.653
PM7_LUMO_Energy_ev	-3.418
PM7_COSMO_Area_square_ang	430.49
PM7_COSMO_Volue_cubic_ang	536.81
PM7_Electron_Affinity_ev	3.418
PM7_Ionization_Energy_ev	10.653
PM7_Energy_Gap_ev	7.235
PM7_Global_Hardness_ev	3.6175
PM7_Global_Softness_ev	0.27643400138217
PM7_Chemical_Potential_ev	-7.0355
PM7_Electronigativity_ev	7.0355
PM7_Back_Donation_Energy_ev	-0.904375
PM7_Electrophilicity_ev	6.841501071181756
OPENEYE_Name	1-(6-hydroxy-4,7-dimethoxy-benzofuran-5-yl)-2-[(5~{S})-4-methoxy-6,6-dimethyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
SMILES	c1coc2c1c(c(c(c2OC)O)C(=O)CC3c4c(cc5c(c4OC)OCO5)CC[N+]3(C)C)OC
Canonical_SMILES	COc1c2OCOc2cc2c1[C@H](CC(=O)c1c(O)c(OC)c3c(c1OC)cco3)[N+](CC2)(C)C
InChI	1/C25H27NO8/c1-26(2)8-6-13-10-17-23(34-12-33-17)24(30-4)18(13)15(26)11-16(27)19-20(28)25(31-5)22-14(7-9-32-22)21(19)29-3/h7,9-10,15H,6,8,11-12H2,1-5H3/p+1/fC25H28NO8/h28H/q+1
InChI_3D	1S/C25H27NO8/c1-26(2)8-6-13-10-17-23(34-12-33-17)24(30-4)18(13)15(26)11-16(27)19-20(28)25(31-5)22-14(7-9-32-22)21(19)29-3/h7,9-10,15H,6,8,11-12H2,1-5H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,16,1,17,3,2,25,18,6,4,19,15,9,7,5,12,11,8,10,13,14,26,27,31,32,33,34,28,29,30/E:(1,2)/F:m/E:m/CRV:26+1,28-1/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;s6;d4;s2;d9;s4d5;s5;d7s10;s8d12;s5;s6;s16;;s7;;;;;;s15s19;s17s19s20s21;d15;s3s8;s9s18;s10s18;s12;s11s22;s13s23;s14s24;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s31;/rC:-.7181,-6.1667,0;2.6012,.5067,0;-.6507,-7.1716,0;.2168,-5.7922,0;1.5506,-4.681,0;1.7357,0,0;1.7371,-1.0057,0;.8619,-6.5654,0;3.4726,-.0003,0;3.4722,-1.0081,0;.5652,-4.8548,0;2.1949,-5.4533,0;2.6037,-1.5046,0;1.8538,-6.3994,0;2.1514,-3.0374,0;.8679,.5078,0;;5.0234,-.5047,0;.8679,-1.5035,0;-.5954,-2.6513,0;-1.7237,-.7034,0;-1.0604,-4.257,0;3.4663,-3.7559,0;2.1498,-8.106,0;1.5096,-2.2704,0;0,-1.0057,0;3.1364,-2.8651,0;.3257,-7.4179,0;4.4313,.3108,0;4.4307,-1.3199,0;3.1797,-5.2795,0;-.0751,-4.0866,0;2.6011,-3.2546,0;2.4945,-7.1673,0;-1.1413,-5.9006,0;2.6005,1.0067,0;-1.0346,-7.492,0;.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;-.1253,-2.8214,0;-1.0656,-2.4812,0;-.7655,-3.1215,0;-1.8101,-1.1959,0;-1.6373,-.211,0;-2.2162,-.6171,0;-.9753,-4.7497,0;-1.1456,-3.7643,0;-1.5531,-4.3422,0;3.717,-3.3233,0;3.2157,-4.1885,0;3.899,-4.0066,0;2.6192,-8.2784,0;1.6804,-7.9337,0;1.9775,-8.5754,0;1.1262,-2.5913,0;1.8931,-1.9496,0;3.5011,-5.6625,0;
Duplicates	ChEBI181476_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181476_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181476_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181476_s0.sdf