CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182573 (97624)

Formula C₂₁H₁₉NO₅

MW 365.38

InChIKey JBCBRQWZEJZJJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.1564

PSA 57.23

MR 106.765

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.76512

PM7_Total_Energy_ev -4495.98491

PM7_Electronic_Energy_ev -36502.12836

PM7_Dipole_Debye 3.20948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.268

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 357.26

PM7_COSMO_Volue_cubic_ang 406.46

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.268

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -4.4355

PM7_Electronigativity_ev 4.4355

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 2.5666875733855186

OPENEYE_Name 17,18-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.8.1.0^{2,6}.0^{8,21}.0^{15,20}]henicosa-1(21),2(6),7,12,15,17,19-heptaen-14-one

SMILES c1c2c3c4c(cc5c3OCO5)CCN(c4cc(=O)c2cc(c1OC)OC)C

Canonical_SMILES COc1cc2c(cc1OC)c(=O)cc1c3c2c2OCOc2cc3CCN1C

InChI 1/C21H19NO5/c1-22-5-4-11-6-18-21(27-10-26-18)20-13-8-17(25-3)16(24-2)7-12(13)15(23)9-14(22)19(11)20/h6-9H,4-5,10H2,1-3H3

InChI_3D 1S/C21H19NO5/c1-22-5-4-11-6-18-21(27-10-26-18)20-13-8-17(25-3)16(24-2)7-12(13)15(23)9-14(22)19(11)20/h6-9H,4-5,10H2,1-3H3

AuxInfo 1/0/N:19,21,20,16,17,3,2,1,13,18,8,6,4,14,15,12,11,9,7,5,10,22,23,27,26,24,25/rA:46cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d5;d3s7;s3;s5d9;s1;s2d11;;s7d13;s6s13;s8;s16;;;;;s14s17s19;d15;s9s18;s10s18;s11s20;s12s21;s1;s2;s3;s13;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;1.0139,-1.2481,0;-3.4,-.1275,0;-.5,-.866,0;-1.4888,-.717,0;.0251,-1.3972,0;-2.2219,-1.3972,0;-3.1775,-1.1024,0;-2.6669,.5527,0;-1.7114,.2579,0;.7558,.4646,0;1.3793,-.3172,0;-1.0984,-2.806,0;-1.9994,-2.3721,0;-.1974,-2.3721,0;-3.9105,-1.7826,0;-3.688,-2.7575,0;-1.7356,1.8758,0;-2.5099,-4.0272,0;.4976,2.1773,0;2.7334,.7627,0;-2.7324,-3.0523,0;.5844,-2.9956,0;-2.6819,1.5526,0;-1.1357,1.0757,0;1.1211,1.3955,0;2.3681,-.1682,0;-.25,.433,0;1.3257,-1.639,0;-3.8778,.0199,0;-1.0984,-3.306,0;-4.3712,-1.9768,0;-4.1818,-1.3626,0;-3.7502,-3.2536,0;-4.1874,-2.7824,0;-1.9457,2.3295,0;-1.3063,2.1322,0;-2.9974,-4.1384,0;-2.3986,-4.5146,0;-2.0224,-3.9159,0;.1067,1.8656,0;.8885,2.489,0;.1859,2.5682,0;2.268,.9453,0;3.1989,.58,0;2.9161,1.2281,0;

Duplicates ChEBI182573

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182573.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182573.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182573.sdf

Formula	C₂₁H₁₉NO₅
MW	365.38
InChIKey	JBCBRQWZEJZJJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.1564
PSA	57.23
MR	106.765
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.76512
PM7_Total_Energy_ev	-4495.98491
PM7_Electronic_Energy_ev	-36502.12836
PM7_Dipole_Debye	3.20948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.268
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	357.26
PM7_COSMO_Volue_cubic_ang	406.46
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.268
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-4.4355
PM7_Electronigativity_ev	4.4355
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	2.5666875733855186
OPENEYE_Name	17,18-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.8.1.0^{2,6}.0^{8,21}.0^{15,20}]henicosa-1(21),2(6),7,12,15,17,19-heptaen-14-one
SMILES	c1c2c3c4c(cc5c3OCO5)CCN(c4cc(=O)c2cc(c1OC)OC)C
Canonical_SMILES	COc1cc2c(cc1OC)c(=O)cc1c3c2c2OCOc2cc3CCN1C
InChI	1/C21H19NO5/c1-22-5-4-11-6-18-21(27-10-26-18)20-13-8-17(25-3)16(24-2)7-12(13)15(23)9-14(22)19(11)20/h6-9H,4-5,10H2,1-3H3
InChI_3D	1S/C21H19NO5/c1-22-5-4-11-6-18-21(27-10-26-18)20-13-8-17(25-3)16(24-2)7-12(13)15(23)9-14(22)19(11)20/h6-9H,4-5,10H2,1-3H3
AuxInfo	1/0/N:19,21,20,16,17,3,2,1,13,18,8,6,4,14,15,12,11,9,7,5,10,22,23,27,26,24,25/rA:46cCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d1;s4;d2s4;d5;d3s7;s3;s5d9;s1;s2d11;;s7d13;s6s13;s8;s16;;;;;s14s17s19;d15;s9s18;s10s18;s11s20;s12s21;s1;s2;s3;s13;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;1.0139,-1.2481,0;-3.4,-.1275,0;-.5,-.866,0;-1.4888,-.717,0;.0251,-1.3972,0;-2.2219,-1.3972,0;-3.1775,-1.1024,0;-2.6669,.5527,0;-1.7114,.2579,0;.7558,.4646,0;1.3793,-.3172,0;-1.0984,-2.806,0;-1.9994,-2.3721,0;-.1974,-2.3721,0;-3.9105,-1.7826,0;-3.688,-2.7575,0;-1.7356,1.8758,0;-2.5099,-4.0272,0;.4976,2.1773,0;2.7334,.7627,0;-2.7324,-3.0523,0;.5844,-2.9956,0;-2.6819,1.5526,0;-1.1357,1.0757,0;1.1211,1.3955,0;2.3681,-.1682,0;-.25,.433,0;1.3257,-1.639,0;-3.8778,.0199,0;-1.0984,-3.306,0;-4.3712,-1.9768,0;-4.1818,-1.3626,0;-3.7502,-3.2536,0;-4.1874,-2.7824,0;-1.9457,2.3295,0;-1.3063,2.1322,0;-2.9974,-4.1384,0;-2.3986,-4.5146,0;-2.0224,-3.9159,0;.1067,1.8656,0;.8885,2.489,0;.1859,2.5682,0;2.268,.9453,0;3.1989,.58,0;2.9161,1.2281,0;
Duplicates	ChEBI182573
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182573.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182573.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182573.sdf