CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1446_p0 (342)

Formula C₁₉H₂₃NO₆

MW 361.39

InChIKey BSVABPABKQCTBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.2739

PSA 77.46

MR 94.9908

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.95553

PM7_Total_Energy_ev -4601.27219

PM7_Electronic_Energy_ev -38464.91961

PM7_Dipole_Debye 2.89595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev 0.152

PM7_COSMO_Area_square_ang 339.48

PM7_COSMO_Volue_cubic_ang 407.58

PM7_Electron_Affinity_ev -0.152

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.772

PM7_Global_Hardness_ev 4.386

PM7_Global_Softness_ev 0.22799817601459188

PM7_Chemical_Potential_ev -4.234

PM7_Electronigativity_ev 4.234

PM7_Back_Donation_Energy_ev -1.0965

PM7_Electrophilicity_ev 2.0436338349293206

OPENEYE_Name [(1~{S},12~{S},13~{R},15~{R},17~{R})-17-hydroxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9-trien-15-yl] acetate

SMILES c1c2c(c(c3c1OCO3)OC)CN4CCC25C4CC(CC5O)OC(=O)C

Canonical_SMILES COc1c2OCOc2cc2c1CN1CC[C@]32[C@H]1C[C@H](C[C@H]3O)OC(=O)C

InChI 1/C19H23NO6/c1-10(21)26-11-5-15-19(16(22)6-11)3-4-20(15)8-12-13(19)7-14-18(17(12)23-2)25-9-24-14/h7,11,15-16,22H,3-6,8-9H2,1-2H3

InChI_3D 1S/C19H23NO6/c1-10(21)26-11-5-15-19(16(22)6-11)3-4-20(15)8-12-13(19)7-14-18(17(12)23-2)25-9-24-14/h7,11,15-16,22H,3-6,8-9H2,1-2H3/t11-,15-,16-,19+/m1/s1

AuxInfo 1/0/N:18,19,9,12,10,11,1,8,13,7,15,3,2,4,14,16,6,5,17,20,21,24,25,22,23,26/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;;s3;;;;s9;;s10;s10s11;s11;s2s9s14s16;s7;;s8s12s14;d7;s4s13;s5s13;s16;s6s19;s7s15;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s24;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1,-1.7321,0;-4.5167,-7.3512,0;-.5,-2.5981,0;-1.901,-4.3548,0;-1.9757,-6.2198,0;-2.7272,-4.6593,0;-2.1235,-3.3799,0;2.5827,.3364,0;-1.0747,-5.7859,0;-2.8019,-5.6565,0;-1.8262,-4.2254,0;-1,-4.7887,0;-4.928,-8.2627,0;2.5,-2.5981,0;-1.5,-2.5981,0;-5.1005,-6.5393,0;1.6691,.7431,0;2.4781,-.6581,0;-2.8478,-2.8045,0;1.5,-2.5981,0;-3.5217,-7.2516,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.0122,-4.8423,0;-2.401,-4.3548,0;-1.6838,-6.6258,0;-2.3248,-6.5777,0;-3.2247,-4.7091,0;-2.8626,-4.178,0;-2.574,-3.5968,0;-2.4352,-2.989,0;2.7372,.8119,0;3.0717,.2325,0;-.6616,-6.0676,0;-3.2865,-5.5331,0;-1.4771,-3.8675,0;-5.3838,-8.0571,0;-4.4723,-8.4683,0;-5.1337,-8.7184,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-3.3453,-2.8543,0;

Duplicates ChEBI1446_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p0.sdf

Formula	C₁₉H₂₃NO₆
MW	361.39
InChIKey	BSVABPABKQCTBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.2739
PSA	77.46
MR	94.9908
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.95553
PM7_Total_Energy_ev	-4601.27219
PM7_Electronic_Energy_ev	-38464.91961
PM7_Dipole_Debye	2.89595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	0.152
PM7_COSMO_Area_square_ang	339.48
PM7_COSMO_Volue_cubic_ang	407.58
PM7_Electron_Affinity_ev	-0.152
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.772
PM7_Global_Hardness_ev	4.386
PM7_Global_Softness_ev	0.22799817601459188
PM7_Chemical_Potential_ev	-4.234
PM7_Electronigativity_ev	4.234
PM7_Back_Donation_Energy_ev	-1.0965
PM7_Electrophilicity_ev	2.0436338349293206
OPENEYE_Name	[(1~{S},12~{S},13~{R},15~{R},17~{R})-17-hydroxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.0^{1,13}.0^{2,10}.0^{4,8}]nonadeca-2,4(8),9-trien-15-yl] acetate
SMILES	c1c2c(c(c3c1OCO3)OC)CN4CCC25C4CC(CC5O)OC(=O)C
Canonical_SMILES	COc1c2OCOc2cc2c1CN1CC[C@]32[C@H]1C[C@H](C[C@H]3O)OC(=O)C
InChI	1/C19H23NO6/c1-10(21)26-11-5-15-19(16(22)6-11)3-4-20(15)8-12-13(19)7-14-18(17(12)23-2)25-9-24-14/h7,11,15-16,22H,3-6,8-9H2,1-2H3
InChI_3D	1S/C19H23NO6/c1-10(21)26-11-5-15-19(16(22)6-11)3-4-20(15)8-12-13(19)7-14-18(17(12)23-2)25-9-24-14/h7,11,15-16,22H,3-6,8-9H2,1-2H3/t11-,15-,16-,19+/m1/s1
AuxInfo	1/0/N:18,19,9,12,10,11,1,8,13,7,15,3,2,4,14,16,6,5,17,20,21,24,25,22,23,26/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d4;d3s5;;s3;;;;s9;;s10;s10s11;s11;s2s9s14s16;s7;;s8s12s14;d7;s4s13;s5s13;s16;s6s19;s7s15;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s24;/rC:;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;1,-1.7321,0;-4.5167,-7.3512,0;-.5,-2.5981,0;-1.901,-4.3548,0;-1.9757,-6.2198,0;-2.7272,-4.6593,0;-2.1235,-3.3799,0;2.5827,.3364,0;-1.0747,-5.7859,0;-2.8019,-5.6565,0;-1.8262,-4.2254,0;-1,-4.7887,0;-4.928,-8.2627,0;2.5,-2.5981,0;-1.5,-2.5981,0;-5.1005,-6.5393,0;1.6691,.7431,0;2.4781,-.6581,0;-2.8478,-2.8045,0;1.5,-2.5981,0;-3.5217,-7.2516,0;-.25,.433,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-2.0122,-4.8423,0;-2.401,-4.3548,0;-1.6838,-6.6258,0;-2.3248,-6.5777,0;-3.2247,-4.7091,0;-2.8626,-4.178,0;-2.574,-3.5968,0;-2.4352,-2.989,0;2.7372,.8119,0;3.0717,.2325,0;-.6616,-6.0676,0;-3.2865,-5.5331,0;-1.4771,-3.8675,0;-5.3838,-8.0571,0;-4.4723,-8.4683,0;-5.1337,-8.7184,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-3.3453,-2.8543,0;
Duplicates	ChEBI1446_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p0.sdf