CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4837_p0 (1999)

Formula C₁₇H₁₉NO₃

MW 285.34

InChIKey OOQFZQDSQKMUFW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.6529

PSA 52.93

MR 83.9108

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.33366

PM7_Total_Energy_ev -3415.14695

PM7_Electronic_Energy_ev -26006.71922

PM7_Dipole_Debye 4.50395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev 0.006

PM7_COSMO_Area_square_ang 288.65

PM7_COSMO_Volue_cubic_ang 335.5

PM7_Electron_Affinity_ev -0.006

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.2635

PM7_Electronigativity_ev 4.2635

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.1287542159503454

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

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

Canonical_SMILES COc1cc2c(cc1O)CCN1[C@@]32C[C@@H](O)C=CC3=CC1

InChI 1/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3

InChI_3D 1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1

AuxInfo 1/0/N:17,7,8,11,9,14,12,1,2,13,3,10,15,4,5,6,16,18,20,19,21/rA:40cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s7d9;s3;s9;;s11;s8s13;s4s10s13;;s12s14s16;s5;s15;s6s17;s1;s2;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;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;3.75,-1.7321,0;-1.5,-2.5981,0;1.5,.866,0;1.1822,-1.0635,0;3.25,-.866,0;-.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;1.25,1.299,0;.7582,-.7985,0;

Duplicates ChEBI4837_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p0.sdf

Formula	C₁₇H₁₉NO₃
MW	285.34
InChIKey	OOQFZQDSQKMUFW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.6529
PSA	52.93
MR	83.9108
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.33366
PM7_Total_Energy_ev	-3415.14695
PM7_Electronic_Energy_ev	-26006.71922
PM7_Dipole_Debye	4.50395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	0.006
PM7_COSMO_Area_square_ang	288.65
PM7_COSMO_Volue_cubic_ang	335.5
PM7_Electron_Affinity_ev	-0.006
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.2635
PM7_Electronigativity_ev	4.2635
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.1287542159503454
OPENEYE_Name	(2~{R},7~{S},13~{b}~{S})-12-methoxy-2,6,8,9-tetrahydro-1~{H}-indolo[7~{a},1-a]isoquinoline-2,11-diol
SMILES	c1c2c(cc(c1O)OC)C34C(=CCN3CC2)C=CC(C4)O
Canonical_SMILES	COc1cc2c(cc1O)CCN1[C@@]32C[C@@H](O)C=CC3=CC1
InChI	1/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3
InChI_3D	1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1
AuxInfo	1/0/N:17,7,8,11,9,14,12,1,2,13,3,10,15,4,5,6,16,18,20,19,21/rA:40cCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;s7d9;s3;s9;;s11;s8s13;s4s10s13;;s12s14s16;s5;s15;s6s17;s1;s2;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;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;3.75,-1.7321,0;-1.5,-2.5981,0;1.5,.866,0;1.1822,-1.0635,0;3.25,-.866,0;-.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;1.25,1.299,0;.7582,-.7985,0;
Duplicates	ChEBI4837_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p0.sdf