CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4837_p7 (2000)

Formula C₁₇H₂₀NO₃

MW 286.35

InChIKey OOQFZQDSQKMUFW-SOJBYYBBNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.8671

PSA 54.13

MR 84.8735

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.33605

PM7_Total_Energy_ev -3422.32058

PM7_Electronic_Energy_ev -26403.10185

PM7_Dipole_Debye 7.65502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.637

PM7_LUMO_Energy_ev -3.895

PM7_COSMO_Area_square_ang 290.8

PM7_COSMO_Volue_cubic_ang 339.22

PM7_Electron_Affinity_ev 3.895

PM7_Ionization_Energy_ev 11.637

PM7_Energy_Gap_ev 7.742

PM7_Global_Hardness_ev 3.871

PM7_Global_Softness_ev 0.25833118057349524

PM7_Chemical_Potential_ev -7.766

PM7_Electronigativity_ev 7.766

PM7_Back_Donation_Energy_ev -0.96775

PM7_Electrophilicity_ev 7.790074399380005

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

SMILES c1c2c(cc(c1O)OC)C34C(=CC[NH+]3CC2)C=CC(C4)O

Canonical_SMILES COc1cc2c(cc1O)CC[N@@H+]1[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/p+1/fC17H20NO3/h18H/q+1

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/p+1/t13-,17-/m0/s1

AuxInfo 1/1/N:17,7,8,11,9,14,12,1,2,13,3,10,15,4,5,6,16,18,20,19,21/F:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-1.2061,-3.0026,0;

Duplicates ChEBI4837_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p7.sdf

Formula	C₁₇H₂₀NO₃
MW	286.35
InChIKey	OOQFZQDSQKMUFW-SOJBYYBBNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.8671
PSA	54.13
MR	84.8735
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.33605
PM7_Total_Energy_ev	-3422.32058
PM7_Electronic_Energy_ev	-26403.10185
PM7_Dipole_Debye	7.65502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.637
PM7_LUMO_Energy_ev	-3.895
PM7_COSMO_Area_square_ang	290.8
PM7_COSMO_Volue_cubic_ang	339.22
PM7_Electron_Affinity_ev	3.895
PM7_Ionization_Energy_ev	11.637
PM7_Energy_Gap_ev	7.742
PM7_Global_Hardness_ev	3.871
PM7_Global_Softness_ev	0.25833118057349524
PM7_Chemical_Potential_ev	-7.766
PM7_Electronigativity_ev	7.766
PM7_Back_Donation_Energy_ev	-0.96775
PM7_Electrophilicity_ev	7.790074399380005
OPENEYE_Name	(2~{R},7~{S},13~{b}~{S})-12-methoxy-1,2,6,7,8,9-hexahydroindolo[7~{a},1-a]isoquinolin-7-ium-2,11-diol
SMILES	c1c2c(cc(c1O)OC)C34C(=CC[NH+]3CC2)C=CC(C4)O
Canonical_SMILES	COc1cc2c(cc1O)CC[N@@H+]1[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/p+1/fC17H20NO3/h18H/q+1
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/p+1/t13-,17-/m0/s1
AuxInfo	1/1/N:17,7,8,11,9,14,12,1,2,13,3,10,15,4,5,6,16,18,20,19,21/F:m/rA:41cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;s18;/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;-1.2061,-3.0026,0;
Duplicates	ChEBI4837_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4837_p7.sdf