CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192381_p0 (106009)

Formula C₁₈H₂₁NO₃

MW 299.37

InChIKey BDIVMECULLJBMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.307

PSA 41.93

MR 88.641

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.24952

PM7_Total_Energy_ev -3564.65064

PM7_Electronic_Energy_ev -28122.9411

PM7_Dipole_Debye 3.99126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.481

PM7_LUMO_Energy_ev 0.061

PM7_COSMO_Area_square_ang 308.23

PM7_COSMO_Volue_cubic_ang 357.68

PM7_Electron_Affinity_ev -0.061

PM7_Ionization_Energy_ev 8.481

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -4.21

PM7_Electronigativity_ev 4.21

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 2.0749356122687894

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

SMILES c1c2c(cc(c1O)OC)C34C(=CCN3CC2)C=CC(C4)OC

Canonical_SMILES CO[C@H]1C=CC2=CCN3[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

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/t14-,18-/m0/s1

AuxInfo 1/0/N:18,17,7,8,11,9,14,12,1,2,13,3,10,15,4,5,6,16,19,20,22,21/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates ChEBI192381_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p0.sdf

Formula	C₁₈H₂₁NO₃
MW	299.37
InChIKey	BDIVMECULLJBMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.307
PSA	41.93
MR	88.641
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.24952
PM7_Total_Energy_ev	-3564.65064
PM7_Electronic_Energy_ev	-28122.9411
PM7_Dipole_Debye	3.99126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.481
PM7_LUMO_Energy_ev	0.061
PM7_COSMO_Area_square_ang	308.23
PM7_COSMO_Volue_cubic_ang	357.68
PM7_Electron_Affinity_ev	-0.061
PM7_Ionization_Energy_ev	8.481
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-4.21
PM7_Electronigativity_ev	4.21
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	2.0749356122687894
OPENEYE_Name	(2~{R},7~{S},13~{b}~{S})-2,12-dimethoxy-2,6,8,9-tetrahydro-1~{H}-indolo[7~{a},1-a]isoquinolin-11-ol
SMILES	c1c2c(cc(c1O)OC)C34C(=CCN3CC2)C=CC(C4)OC
Canonical_SMILES	CO[C@H]1C=CC2=CCN3[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
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/t14-,18-/m0/s1
AuxInfo	1/0/N:18,17,7,8,11,9,14,12,1,2,13,3,10,15,4,5,6,16,19,20,22,21/rA:43cCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	ChEBI192381_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192381_p0.sdf