CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1446_p7 (343)

Formula C₁₉H₂₄NO₆

MW 362.4

InChIKey BSVABPABKQCTBP-NQPKJBCRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.4881

PSA 78.66

MR 95.9535

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.84781

PM7_Total_Energy_ev -4608.64273

PM7_Electronic_Energy_ev -38922.16833

PM7_Dipole_Debye 8.11092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.626

PM7_LUMO_Energy_ev -3.359

PM7_COSMO_Area_square_ang 341.98

PM7_COSMO_Volue_cubic_ang 410.92

PM7_Electron_Affinity_ev 3.359

PM7_Ionization_Energy_ev 11.626

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -7.4925

PM7_Electronigativity_ev 7.4925

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 6.790559604451434

OPENEYE_Name [(1~{S},12~{S},13~{R},15~{R},17~{R})-17-hydroxy-9-methoxy-5,7-dioxa-12-azoniapentacyclo[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)C[NH+]4CCC25C4CC(CC5O)OC(=O)C

Canonical_SMILES COc1c2OCOc2cc2c1C[N@@H+]1CC[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/p+1/fC19H24NO6/h20H/q+1

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/p+1/t11-,15-,16-,19+/m1/s1

AuxInfo 1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.2831,-3.0486,0;

Duplicates ChEBI1446_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p7.sdf

Formula	C₁₉H₂₄NO₆
MW	362.4
InChIKey	BSVABPABKQCTBP-NQPKJBCRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.4881
PSA	78.66
MR	95.9535
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.84781
PM7_Total_Energy_ev	-4608.64273
PM7_Electronic_Energy_ev	-38922.16833
PM7_Dipole_Debye	8.11092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.626
PM7_LUMO_Energy_ev	-3.359
PM7_COSMO_Area_square_ang	341.98
PM7_COSMO_Volue_cubic_ang	410.92
PM7_Electron_Affinity_ev	3.359
PM7_Ionization_Energy_ev	11.626
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-7.4925
PM7_Electronigativity_ev	7.4925
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	6.790559604451434
OPENEYE_Name	[(1~{S},12~{S},13~{R},15~{R},17~{R})-17-hydroxy-9-methoxy-5,7-dioxa-12-azoniapentacyclo[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)C[NH+]4CCC25C4CC(CC5O)OC(=O)C
Canonical_SMILES	COc1c2OCOc2cc2c1C[N@@H+]1CC[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/p+1/fC19H24NO6/h20H/q+1
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/p+1/t11-,15-,16-,19+/m1/s1
AuxInfo	1/1/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/F:m/rA:50cCCCCCCCCCCCCCCCCCCCN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;-1.2831,-3.0486,0;
Duplicates	ChEBI1446_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/ChEBI1446_p7.sdf