CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18285_p0 (6931)

Formula C₁₉H₁₇NO₄

MW 323.35

InChIKey UXYJCYXWJGAKQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 6

Number_Bonds 46

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 2.7374

PSA 40.16

MR 90.15

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.22774

PM7_Total_Energy_ev -3928.39923

PM7_Electronic_Energy_ev -29355.69959

PM7_Dipole_Debye 1.77633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.638

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 315.04

PM7_COSMO_Volue_cubic_ang 355.54

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 8.638

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.1927252734465905

OPENEYE_Name (1~{S},13~{R})-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{16,20}]tetracosa-2,4(8),9,15(23),16(20),21-hexaene

SMILES c1cc2c(c3c1CC4c5cc6c(cc5CCN4C3)OCO6)OCO2

Canonical_SMILES C1Oc2c(O1)cc1c(c2)CCN2[C@H]1Cc1ccc3c(c1C2)OCO3

InChI 1/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2

InChI_3D 1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1

AuxInfo 1/0/N:1,2,14,16,13,3,4,15,18,17,5,6,7,8,19,9,10,11,12,20,21,22,23,24/rA:41cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s8;s14;;;s7s13;s15s16s19;s9s17;s10s18;s11s18;s12s17;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.5,.866,0;4.5,-2.5981,0;2.5,-2.5981,0;1,0,0;4,-1.7321,0;3,-1.7321,0;1.5,.866,0;0,1.7321,0;4,-3.4641,0;3,-3.4641,0;1,1.7321,0;1.5,-.866,0;4.5,-.866,0;2.5,.866,0;4,0,0;.5,3.2709,0;3.5,-5.0029,0;2.5,-.866,0;3,0,0;-.309,2.6831,0;4.309,-4.4152,0;2.691,-4.4152,0;1.309,2.6831,0;-.25,-.433,0;-1,.866,0;5,-2.5981,0;2,-2.5981,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;2.4132,1.3584,0;2.9698,1.037,0;3.9132,.4924,0;4.4698,.171,0;.1654,3.6425,0;.8346,3.6425,0;3.8346,-5.3745,0;3.1654,-5.3745,0;3,-.866,0;

Duplicates ChEBI18285_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18285_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18285_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18285_p0.sdf

Formula	C₁₉H₁₇NO₄
MW	323.35
InChIKey	UXYJCYXWJGAKQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	6
Number_Bonds	46
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	2.7374
PSA	40.16
MR	90.15
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.22774
PM7_Total_Energy_ev	-3928.39923
PM7_Electronic_Energy_ev	-29355.69959
PM7_Dipole_Debye	1.77633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.638
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	315.04
PM7_COSMO_Volue_cubic_ang	355.54
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	8.638
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.1927252734465905
OPENEYE_Name	(1~{S},13~{R})-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{15,23}.0^{16,20}]tetracosa-2,4(8),9,15(23),16(20),21-hexaene
SMILES	c1cc2c(c3c1CC4c5cc6c(cc5CCN4C3)OCO6)OCO2
Canonical_SMILES	C1Oc2c(O1)cc1c(c2)CCN2[C@H]1Cc1ccc3c(c1C2)OCO3
InChI	1/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2
InChI_3D	1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1
AuxInfo	1/0/N:1,2,14,16,13,3,4,15,18,17,5,6,7,8,19,9,10,11,12,20,21,22,23,24/rA:41cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s8;s14;;;s7s13;s15s16s19;s9s17;s10s18;s11s18;s12s17;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.5,.866,0;4.5,-2.5981,0;2.5,-2.5981,0;1,0,0;4,-1.7321,0;3,-1.7321,0;1.5,.866,0;0,1.7321,0;4,-3.4641,0;3,-3.4641,0;1,1.7321,0;1.5,-.866,0;4.5,-.866,0;2.5,.866,0;4,0,0;.5,3.2709,0;3.5,-5.0029,0;2.5,-.866,0;3,0,0;-.309,2.6831,0;4.309,-4.4152,0;2.691,-4.4152,0;1.309,2.6831,0;-.25,-.433,0;-1,.866,0;5,-2.5981,0;2,-2.5981,0;1.5868,-1.3584,0;1.0302,-1.037,0;4.883,-.5446,0;4.883,-1.1874,0;2.4132,1.3584,0;2.9698,1.037,0;3.9132,.4924,0;4.4698,.171,0;.1654,3.6425,0;.8346,3.6425,0;3.8346,-5.3745,0;3.1654,-5.3745,0;3,-.866,0;
Duplicates	ChEBI18285_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18285_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18285_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18285_p0.sdf