CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31951_p7 (9933)

Formula C₁₉H₂₈NO₄

MW 334.43

InChIKey LCAHPIFLPICNRW-NHFCKMGJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.2

logP 1.6298

PSA 63.36

MR 96.2973

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.46317

PM7_Total_Energy_ev -4072.71938

PM7_Electronic_Energy_ev -36502.89091

PM7_Dipole_Debye 10.51571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.892

PM7_LUMO_Energy_ev -3.44

PM7_COSMO_Area_square_ang 314.77

PM7_COSMO_Volue_cubic_ang 405.76

PM7_Electron_Affinity_ev 3.44

PM7_Ionization_Energy_ev 11.892

PM7_Energy_Gap_ev 8.452

PM7_Global_Hardness_ev 4.226

PM7_Global_Softness_ev 0.23663038334122102

PM7_Chemical_Potential_ev -7.666

PM7_Electronigativity_ev 7.666

PM7_Back_Donation_Energy_ev -1.0565

PM7_Electrophilicity_ev 6.953094652153337

OPENEYE_Name (1~{R},9~{R},10~{S},13~{R},17~{S})-3,4-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-10,13-diol

SMILES c1cc(c(c2c1CC3C4(C2(CC[NH+]3C)CC(CC4)O)O)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1[C@@]13CC[N@@H+]([C@H](C2)[C@]3(O)CC[C@H](C1)O)C

InChI 1/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/p+1/fC19H28NO4/h20H/q+1

InChI_3D 1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/p+1/t13-,15-,18-,19-/m1/s1

AuxInfo 1/1/N:17,18,19,1,2,8,9,10,12,7,11,3,14,5,13,4,6,15,16,20,21,22,23,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;;s8;;;s10;s7;s8s11;s4s10s11;s9s13s15;;;;s12s13s17;s14;s16;s5s18;s6s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;s20;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;2.0743,1.7953,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,1.033,0;3.4818,-.38,0;1.5521,1.931,0;2.9436,2.2895,0;4.5147,-.3846,0;2.9694,.5112,0;3.4878,1.4053,0;.5702,3.7184,0;-.976,-1.7674,0;1.571,-2.6291,0;2.0743,2.8239,0;6.1576,-.9875,0;3.9883,.5396,0;.024,-1.7654,0;2.0672,-1.7609,0;.2681,1.3319,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.9866,.5407,0;1.582,.9458,0;3.5669,-.8727,0;3.0115,-.5497,0;1.1691,1.6095,0;1.1699,2.2534,0;3.2971,2.6431,0;4.4261,-.8767,0;.3146,3.2887,0;.8258,4.1482,0;.1404,3.974,0;-.977,-1.2674,0;-.975,-2.2674,0;-1.476,-1.7684,0;2.0052,-2.8772,0;1.1369,-2.3811,0;1.323,-3.0633,0;6.2431,-1.4801,0;4.4883,.5399,0;2.333,3.2518,0;

Duplicates ChEBI31951_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31951_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31951_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31951_p7.sdf

Formula	C₁₉H₂₈NO₄
MW	334.43
InChIKey	LCAHPIFLPICNRW-NHFCKMGJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.2
logP	1.6298
PSA	63.36
MR	96.2973
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.46317
PM7_Total_Energy_ev	-4072.71938
PM7_Electronic_Energy_ev	-36502.89091
PM7_Dipole_Debye	10.51571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.892
PM7_LUMO_Energy_ev	-3.44
PM7_COSMO_Area_square_ang	314.77
PM7_COSMO_Volue_cubic_ang	405.76
PM7_Electron_Affinity_ev	3.44
PM7_Ionization_Energy_ev	11.892
PM7_Energy_Gap_ev	8.452
PM7_Global_Hardness_ev	4.226
PM7_Global_Softness_ev	0.23663038334122102
PM7_Chemical_Potential_ev	-7.666
PM7_Electronigativity_ev	7.666
PM7_Back_Donation_Energy_ev	-1.0565
PM7_Electrophilicity_ev	6.953094652153337
OPENEYE_Name	(1~{R},9~{R},10~{S},13~{R},17~{S})-3,4-dimethoxy-17-methyl-17-azoniatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-10,13-diol
SMILES	c1cc(c(c2c1CC3C4(C2(CC[NH+]3C)CC(CC4)O)O)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1[C@@]13CC[N@@H+]([C@H](C2)[C@]3(O)CC[C@H](C1)O)C
InChI	1/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/p+1/fC19H28NO4/h20H/q+1
InChI_3D	1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3/p+1/t13-,15-,18-,19-/m1/s1
AuxInfo	1/1/N:17,18,19,1,2,8,9,10,12,7,11,3,14,5,13,4,6,15,16,20,21,22,23,24/F:m/rA:52cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;;s8;;;s10;s7;s8s11;s4s10s11;s9s13s15;;;;s12s13s17;s14;s16;s5s18;s6s19;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;s22;s20;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;2.0743,1.7953,0;5.033,.5095,0;4.5186,1.4084,0;2.0743,1.033,0;3.4818,-.38,0;1.5521,1.931,0;2.9436,2.2895,0;4.5147,-.3846,0;2.9694,.5112,0;3.4878,1.4053,0;.5702,3.7184,0;-.976,-1.7674,0;1.571,-2.6291,0;2.0743,2.8239,0;6.1576,-.9875,0;3.9883,.5396,0;.024,-1.7654,0;2.0672,-1.7609,0;.2681,1.3319,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;4.4314,1.9007,0;4.9887,1.5787,0;1.9866,.5407,0;1.582,.9458,0;3.5669,-.8727,0;3.0115,-.5497,0;1.1691,1.6095,0;1.1699,2.2534,0;3.2971,2.6431,0;4.4261,-.8767,0;.3146,3.2887,0;.8258,4.1482,0;.1404,3.974,0;-.977,-1.2674,0;-.975,-2.2674,0;-1.476,-1.7684,0;2.0052,-2.8772,0;1.1369,-2.3811,0;1.323,-3.0633,0;6.2431,-1.4801,0;4.4883,.5399,0;2.333,3.2518,0;
Duplicates	ChEBI31951_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31951_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31951_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31951_p7.sdf