CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192381_p7 (106010)

Formula C₁₈H₂₂NO₃

MW 300.38

InChIKey BDIVMECULLJBMU-ZSQPXUFPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.5212

PSA 43.13

MR 89.6037

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.62659

PM7_Total_Energy_ev -3571.90482

PM7_Electronic_Energy_ev -28483.42628

PM7_Dipole_Debye 7.73491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.584

PM7_LUMO_Energy_ev -3.747

PM7_COSMO_Area_square_ang 309.73

PM7_COSMO_Volue_cubic_ang 361.62

PM7_Electron_Affinity_ev 3.747

PM7_Ionization_Energy_ev 11.584

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -7.6655

PM7_Electronigativity_ev 7.6655

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 7.497752998596401

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

SMILES c1c2c(cc(c1O)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)O

InChI 1/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/p+1/fC18H22NO3/h19H/q+1

InChI_3D 1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/p+1/t14-,18-/m0/s1

AuxInfo 1/1/N:18,17,7,8,11,9,14,12,1,2,13,3,10,15,4,5,6,16,19,20,22,21/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s7d9;s3;s9;;s11;s8s13;s4s10s13;;;s12s14s16;s5;s6s17;s15s18;s1;s2;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s20;s19;/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;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;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;2.375,1.5155,0;-1.2061,-3.0026,0;

Duplicates ChEBI192381_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p7.sdf

Formula	C₁₈H₂₂NO₃
MW	300.38
InChIKey	BDIVMECULLJBMU-ZSQPXUFPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.5212
PSA	43.13
MR	89.6037
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.62659
PM7_Total_Energy_ev	-3571.90482
PM7_Electronic_Energy_ev	-28483.42628
PM7_Dipole_Debye	7.73491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.584
PM7_LUMO_Energy_ev	-3.747
PM7_COSMO_Area_square_ang	309.73
PM7_COSMO_Volue_cubic_ang	361.62
PM7_Electron_Affinity_ev	3.747
PM7_Ionization_Energy_ev	11.584
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-7.6655
PM7_Electronigativity_ev	7.6655
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	7.497752998596401
OPENEYE_Name	(2~{R},7~{S},13~{b}~{S})-2,12-dimethoxy-1,2,6,7,8,9-hexahydroindolo[7~{a},1-a]isoquinolin-7-ium-11-ol
SMILES	c1c2c(cc(c1O)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)O
InChI	1/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/p+1/fC18H22NO3/h19H/q+1
InChI_3D	1S/C18H21NO3/c1-21-14-4-3-13-6-8-19-7-5-12-9-16(20)17(22-2)10-15(12)18(13,19)11-14/h3-4,6,9-10,14,20H,5,7-8,11H2,1-2H3/p+1/t14-,18-/m0/s1
AuxInfo	1/1/N:18,17,7,8,11,9,14,12,1,2,13,3,10,15,4,5,6,16,19,20,22,21/F:m/rA:44cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s7d9;s3;s9;;s11;s8s13;s4s10s13;;;s12s14s16;s5;s6s17;s15s18;s1;s2;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s18;s20;s19;/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;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;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;2.375,1.5155,0;-1.2061,-3.0026,0;
Duplicates	ChEBI192381_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p7.sdf