CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4838_p7 (2002)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey WXVSPYOOFCCEII-WDQLHXRHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.8242

PSA 32.13

MR 94.0727

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.6963

PM7_Total_Energy_ev -3721.45024

PM7_Electronic_Energy_ev -30624.43539

PM7_Dipole_Debye 7.62543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.349

PM7_LUMO_Energy_ev -3.658

PM7_COSMO_Area_square_ang 328.83

PM7_COSMO_Volue_cubic_ang 383.57

PM7_Electron_Affinity_ev 3.658

PM7_Ionization_Energy_ev 11.349

PM7_Energy_Gap_ev 7.691

PM7_Global_Hardness_ev 3.8455

PM7_Global_Softness_ev 0.26004420751527757

PM7_Chemical_Potential_ev -7.5035

PM7_Electronigativity_ev 7.5035

PM7_Back_Donation_Energy_ev -0.961375

PM7_Electrophilicity_ev 7.320571089585229

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

SMILES c1c2c(cc(c1OC)OC)C34C(=CC[NH+]3CC2)C=CC(C4)OC

Canonical_SMILES CO[C@H]1C=CC2=CC[N@H+]3[C@]2(C1)c1cc(OC)c(cc1CC3)OC

InChI 1/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/p+1/fC19H24NO3/h20H/q+1

InChI_3D 1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/p+1/t15-,19-/m0/s1

AuxInfo 1/1/N:19,17,18,7,8,11,9,14,12,1,2,13,3,10,15,4,5,6,16,20,23,21,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s7d9;s3;s9;;s11;s8s13;s4s10s13;;;;s12s14s16;s5s17;s6s18;s15s19;s1;s2;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;.7872,-3.757,0;1.4563,-3.0139,0;-1,-4.1369,0;-.191,-3.5491,0;-1.5,-.866,0;-1.809,-3.5491,0;.1691,-1.8549,0;-2,-1.732,0;1.1473,-2.0628,0;-.5,-2.5981,0;2.875,1.5155,0;3.75,-1.7321,0;1.2433,.6855,0;-1.5,-2.5981,0;1.875,1.5155,0;3.25,-.866,0;1.2084,-.3139,0;-.25,.433,0;1.25,-2.1651,0;.9417,-4.2326,0;1.9454,-3.1179,0;-1,-4.6369,0;-1.9698,-.695,0;-1.4132,-.3736,0;-2.059,-3.9821,0;-2.2658,-3.3458,0;-.2549,-1.59,0;.3564,-1.3913,0;-2.383,-2.0534,0;-2.383,-1.4107,0;1.6424,-1.9933,0;2.875,1.0155,0;2.875,2.0155,0;3.375,1.5155,0;3.317,-1.9821,0;4.183,-1.4821,0;4,-2.1651,0;.7436,.7029,0;1.7429,.668,0;1.2607,1.1852,0;-1.2061,-3.0026,0;

Duplicates ChEBI4838_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4838_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4838_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4838_p7.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	WXVSPYOOFCCEII-WDQLHXRHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.8242
PSA	32.13
MR	94.0727
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.6963
PM7_Total_Energy_ev	-3721.45024
PM7_Electronic_Energy_ev	-30624.43539
PM7_Dipole_Debye	7.62543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.349
PM7_LUMO_Energy_ev	-3.658
PM7_COSMO_Area_square_ang	328.83
PM7_COSMO_Volue_cubic_ang	383.57
PM7_Electron_Affinity_ev	3.658
PM7_Ionization_Energy_ev	11.349
PM7_Energy_Gap_ev	7.691
PM7_Global_Hardness_ev	3.8455
PM7_Global_Softness_ev	0.26004420751527757
PM7_Chemical_Potential_ev	-7.5035
PM7_Electronigativity_ev	7.5035
PM7_Back_Donation_Energy_ev	-0.961375
PM7_Electrophilicity_ev	7.320571089585229
OPENEYE_Name	(2~{R},7~{S},13~{b}~{S})-2,11,12-trimethoxy-1,2,6,7,8,9-hexahydroindolo[7~{a},1-a]isoquinolin-7-ium
SMILES	c1c2c(cc(c1OC)OC)C34C(=CC[NH+]3CC2)C=CC(C4)OC
Canonical_SMILES	CO[C@H]1C=CC2=CC[N@H+]3[C@]2(C1)c1cc(OC)c(cc1CC3)OC
InChI	1/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/p+1/fC19H24NO3/h20H/q+1
InChI_3D	1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/p+1/t15-,19-/m0/s1
AuxInfo	1/1/N:19,17,18,7,8,11,9,14,12,1,2,13,3,10,15,4,5,6,16,20,23,21,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s7d9;s3;s9;;s11;s8s13;s4s10s13;;;;s12s14s16;s5s17;s6s18;s15s19;s1;s2;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;.7872,-3.757,0;1.4563,-3.0139,0;-1,-4.1369,0;-.191,-3.5491,0;-1.5,-.866,0;-1.809,-3.5491,0;.1691,-1.8549,0;-2,-1.732,0;1.1473,-2.0628,0;-.5,-2.5981,0;2.875,1.5155,0;3.75,-1.7321,0;1.2433,.6855,0;-1.5,-2.5981,0;1.875,1.5155,0;3.25,-.866,0;1.2084,-.3139,0;-.25,.433,0;1.25,-2.1651,0;.9417,-4.2326,0;1.9454,-3.1179,0;-1,-4.6369,0;-1.9698,-.695,0;-1.4132,-.3736,0;-2.059,-3.9821,0;-2.2658,-3.3458,0;-.2549,-1.59,0;.3564,-1.3913,0;-2.383,-2.0534,0;-2.383,-1.4107,0;1.6424,-1.9933,0;2.875,1.0155,0;2.875,2.0155,0;3.375,1.5155,0;3.317,-1.9821,0;4.183,-1.4821,0;4,-2.1651,0;.7436,.7029,0;1.7429,.668,0;1.2607,1.1852,0;-1.2061,-3.0026,0;
Duplicates	ChEBI4838_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4838_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4838_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4838_p7.sdf