CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4839_p7 (2004)

Formula C₁₉H₂₆NO₄

MW 332.42

InChIKey YUWBVDCNLWYPIU-SOWLTWESNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 2.019

PSA 52.36

MR 95.7085

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.90968

PM7_Total_Energy_ev -4044.58357

PM7_Electronic_Energy_ev -34146.51546

PM7_Dipole_Debye 6.8091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.357

PM7_LUMO_Energy_ev -3.44

PM7_COSMO_Area_square_ang 340.37

PM7_COSMO_Volue_cubic_ang 402.62

PM7_Electron_Affinity_ev 3.44

PM7_Ionization_Energy_ev 11.357

PM7_Energy_Gap_ev 7.917

PM7_Global_Hardness_ev 3.9585

PM7_Global_Softness_ev 0.2526209422761147

PM7_Chemical_Potential_ev -7.3985

PM7_Electronigativity_ev 7.3985

PM7_Back_Donation_Energy_ev -0.989625

PM7_Electrophilicity_ev 6.913957591259315

OPENEYE_Name (2~{R},3~{S},7~{S},13~{b}~{S})-2,11,12-trimethoxy-1,2,3,5,6,7,8,9-octahydroindolo[7~{a},1-a]isoquinolin-7-ium-3-ol

SMILES c1c2c(cc(c1OC)OC)C34C(=CC(C(C3)OC)O)CC[NH+]4CC2

Canonical_SMILES CO[C@@H]1C[C@]23[N@H+](CCC2=C[C@@H]1O)CCc1c3cc(OC)c(c1)OC

InChI 1/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/p+1/fC19H26NO4/h20H/q+1

InChI_3D 1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/p+1/t15-,18+,19-/m0/s1

AuxInfo 1/1/N:17,18,19,9,10,12,13,1,7,2,11,3,8,4,14,5,6,15,16,20,21,22,23,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s8;;s9;s10;s7;s11s14;s4s8s11;;;;s12s13s16;s14;s5s17;s6s18;s15s19;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s20;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;.7872,3.757,0;-.191,3.5491,0;-1.5,.866,0;-1,4.1369,0;.1691,1.8549,0;-2,1.7321,0;-1.809,3.5491,0;1.4563,3.0139,0;1.1473,2.0628,0;-.5,2.5981,0;1,-1.7321,0;3,0,0;3.8705,1.6801,0;-1.5,2.5981,0;2.072,3.8019,0;1.5,-.866,0;2.5,.866,0;2.8802,1.8193,0;-.25,-.433,0;1.25,2.1651,0;.9417,4.2326,0;-1.4132,.3736,0;-1.9698,.695,0;-1.3346,4.5085,0;-.6654,4.5085,0;.3564,1.3913,0;-.2549,1.59,0;-2.383,1.4107,0;-2.383,2.0534,0;-2.2658,3.3458,0;-2.059,3.9821,0;1.8978,2.7792,0;1.1647,1.5631,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;2.567,-.25,0;3.433,.25,0;3.25,-.433,0;3.9401,2.1753,0;3.8009,1.185,0;4.3656,1.6105,0;2.5671,3.7323,0;-1.2061,3.0026,0;

Duplicates ChEBI4839_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p7.sdf

Formula	C₁₉H₂₆NO₄
MW	332.42
InChIKey	YUWBVDCNLWYPIU-SOWLTWESNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	2.019
PSA	52.36
MR	95.7085
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.90968
PM7_Total_Energy_ev	-4044.58357
PM7_Electronic_Energy_ev	-34146.51546
PM7_Dipole_Debye	6.8091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.357
PM7_LUMO_Energy_ev	-3.44
PM7_COSMO_Area_square_ang	340.37
PM7_COSMO_Volue_cubic_ang	402.62
PM7_Electron_Affinity_ev	3.44
PM7_Ionization_Energy_ev	11.357
PM7_Energy_Gap_ev	7.917
PM7_Global_Hardness_ev	3.9585
PM7_Global_Softness_ev	0.2526209422761147
PM7_Chemical_Potential_ev	-7.3985
PM7_Electronigativity_ev	7.3985
PM7_Back_Donation_Energy_ev	-0.989625
PM7_Electrophilicity_ev	6.913957591259315
OPENEYE_Name	(2~{R},3~{S},7~{S},13~{b}~{S})-2,11,12-trimethoxy-1,2,3,5,6,7,8,9-octahydroindolo[7~{a},1-a]isoquinolin-7-ium-3-ol
SMILES	c1c2c(cc(c1OC)OC)C34C(=CC(C(C3)OC)O)CC[NH+]4CC2
Canonical_SMILES	CO[C@@H]1C[C@]23[N@H+](CCC2=C[C@@H]1O)CCc1c3cc(OC)c(c1)OC
InChI	1/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/p+1/fC19H26NO4/h20H/q+1
InChI_3D	1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/p+1/t15-,18+,19-/m0/s1
AuxInfo	1/1/N:17,18,19,9,10,12,13,1,7,2,11,3,8,4,14,5,6,15,16,20,21,22,23,24/F:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s8;;s9;s10;s7;s11s14;s4s8s11;;;;s12s13s16;s14;s5s17;s6s18;s15s19;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s20;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;.7872,3.757,0;-.191,3.5491,0;-1.5,.866,0;-1,4.1369,0;.1691,1.8549,0;-2,1.7321,0;-1.809,3.5491,0;1.4563,3.0139,0;1.1473,2.0628,0;-.5,2.5981,0;1,-1.7321,0;3,0,0;3.8705,1.6801,0;-1.5,2.5981,0;2.072,3.8019,0;1.5,-.866,0;2.5,.866,0;2.8802,1.8193,0;-.25,-.433,0;1.25,2.1651,0;.9417,4.2326,0;-1.4132,.3736,0;-1.9698,.695,0;-1.3346,4.5085,0;-.6654,4.5085,0;.3564,1.3913,0;-.2549,1.59,0;-2.383,1.4107,0;-2.383,2.0534,0;-2.2658,3.3458,0;-2.059,3.9821,0;1.8978,2.7792,0;1.1647,1.5631,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;2.567,-.25,0;3.433,.25,0;3.25,-.433,0;3.9401,2.1753,0;3.8009,1.185,0;4.3656,1.6105,0;2.5671,3.7323,0;-1.2061,3.0026,0;
Duplicates	ChEBI4839_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p7.sdf