CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191061 (104920)

Formula C₁₈H₁₇NO₄

MW 311.34

InChIKey RNCIERMYMLFYAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 1.8481

PSA 48

MR 86.389

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.83979

PM7_Total_Energy_ev -3805.49371

PM7_Electronic_Energy_ev -29199.66155

PM7_Dipole_Debye 5.65534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 302.38

PM7_COSMO_Volue_cubic_ang 350.22

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 8.214

PM7_Global_Hardness_ev 4.107

PM7_Global_Softness_ev 0.24348672997321646

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.02675

PM7_Electrophilicity_ev 2.8190094959824687

OPENEYE_Name (1~{S},19~{R})-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,15,17-pentaen-14-one

SMILES c1c2c(cc3c1OCO3)C45C(=CC(=O)N4CC2)C=CC(C5)OC

Canonical_SMILES CO[C@H]1C=CC2=CC(=O)N3[C@]2(C1)c1cc2OCOc2cc1CC3

InChI 1/C18H17NO4/c1-21-13-3-2-12-7-17(20)19-5-4-11-6-15-16(23-10-22-15)8-14(11)18(12,19)9-13/h2-3,6-8,13H,4-5,9-10H2,1H3

InChI_3D 1S/C18H17NO4/c1-21-13-3-2-12-7-17(20)19-5-4-11-6-15-16(23-10-22-15)8-14(11)18(12,19)9-13/h2-3,6-8,13H,4-5,9-10H2,1H3/t13-,18-/m0/s1

AuxInfo 1/0/N:18,7,9,12,14,1,8,2,13,15,3,10,16,4,5,6,11,17,19,20,23,21,22/rA:40cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;d7;s7d8;s8;s3;;s12;;s9s13;s4s10s13;;s11s14s17;d11;s5s15;s6s15;s16s18;s1;s2;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;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,-4.1369,0;1.4563,-3.0139,0;-.191,-3.5491,0;-1.809,-3.5491,0;-1.5,-.866,0;.1691,-1.8549,0;-2,-1.732,0;2.5827,.3364,0;1.1473,-2.0628,0;-.5,-2.5981,0;3.1278,-1.7845,0;-1.5,-2.5981,0;-2.7601,-3.8581,0;1.6691,.7431,0;2.4781,-.6581,0;2.1375,-1.9237,0;-.25,.433,0;1.25,-2.1651,0;.9417,-4.2326,0;-1,-4.6369,0;1.9454,-3.1179,0;-1.9698,-.695,0;-1.4132,-.3736,0;-.2549,-1.59,0;.3564,-1.3913,0;-2.383,-2.0534,0;-2.383,-1.4107,0;2.7372,.8119,0;3.0717,.2325,0;1.1647,-1.5631,0;3.1974,-2.2796,0;3.0582,-1.2894,0;3.6229,-1.7149,0;

Duplicates ChEBI191061

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191061.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191061.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191061.sdf

Formula	C₁₈H₁₇NO₄
MW	311.34
InChIKey	RNCIERMYMLFYAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	1.8481
PSA	48
MR	86.389
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.83979
PM7_Total_Energy_ev	-3805.49371
PM7_Electronic_Energy_ev	-29199.66155
PM7_Dipole_Debye	5.65534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	302.38
PM7_COSMO_Volue_cubic_ang	350.22
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	8.214
PM7_Global_Hardness_ev	4.107
PM7_Global_Softness_ev	0.24348672997321646
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.02675
PM7_Electrophilicity_ev	2.8190094959824687
OPENEYE_Name	(1~{S},19~{R})-19-methoxy-5,7-dioxa-13-azapentacyclo[11.7.0.0^{1,16}.0^{2,10}.0^{4,8}]icosa-2,4(8),9,15,17-pentaen-14-one
SMILES	c1c2c(cc3c1OCO3)C45C(=CC(=O)N4CC2)C=CC(C5)OC
Canonical_SMILES	CO[C@H]1C=CC2=CC(=O)N3[C@]2(C1)c1cc2OCOc2cc1CC3
InChI	1/C18H17NO4/c1-21-13-3-2-12-7-17(20)19-5-4-11-6-15-16(23-10-22-15)8-14(11)18(12,19)9-13/h2-3,6-8,13H,4-5,9-10H2,1H3
InChI_3D	1S/C18H17NO4/c1-21-13-3-2-12-7-17(20)19-5-4-11-6-15-16(23-10-22-15)8-14(11)18(12,19)9-13/h2-3,6-8,13H,4-5,9-10H2,1H3/t13-,18-/m0/s1
AuxInfo	1/0/N:18,7,9,12,14,1,8,2,13,15,3,10,16,4,5,6,11,17,19,20,23,21,22/rA:40cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;;d7;s7d8;s8;s3;;s12;;s9s13;s4s10s13;;s11s14s17;d11;s5s15;s6s15;s16s18;s1;s2;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;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,-4.1369,0;1.4563,-3.0139,0;-.191,-3.5491,0;-1.809,-3.5491,0;-1.5,-.866,0;.1691,-1.8549,0;-2,-1.732,0;2.5827,.3364,0;1.1473,-2.0628,0;-.5,-2.5981,0;3.1278,-1.7845,0;-1.5,-2.5981,0;-2.7601,-3.8581,0;1.6691,.7431,0;2.4781,-.6581,0;2.1375,-1.9237,0;-.25,.433,0;1.25,-2.1651,0;.9417,-4.2326,0;-1,-4.6369,0;1.9454,-3.1179,0;-1.9698,-.695,0;-1.4132,-.3736,0;-.2549,-1.59,0;.3564,-1.3913,0;-2.383,-2.0534,0;-2.383,-1.4107,0;2.7372,.8119,0;3.0717,.2325,0;1.1647,-1.5631,0;3.1974,-2.2796,0;3.0582,-1.2894,0;3.6229,-1.7149,0;
Duplicates	ChEBI191061
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191061.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191061.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191061.sdf