CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2821_p7 (854)

Formula C₂₂H₂₇N₂O₄

MW 383.47

InChIKey DTDADHMBRZKXSC-FARSKADJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 3.3395

PSA 64.99

MR 110.927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.6811

PM7_Total_Energy_ev -4613.39143

PM7_Electronic_Energy_ev -39977.78548

PM7_Dipole_Debye 8.96458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.037

PM7_LUMO_Energy_ev -3.657

PM7_COSMO_Area_square_ang 391.08

PM7_COSMO_Volue_cubic_ang 458.09

PM7_Electron_Affinity_ev 3.657

PM7_Ionization_Energy_ev 11.037

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -7.347

PM7_Electronigativity_ev 7.347

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 7.31414756097561

OPENEYE_Name methyl (1~{S},13~{R},15~{S},16~{S},20~{S})-7-methoxy-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate

SMILES c1cc(cc2c1[nH]c3c2CC[NH+]4C3CC5C(=COC(C5C4)C)C(=O)OC)OC

Canonical_SMILES COc1ccc2c(c1)c1CC[N@H+]3[C@H](c1[nH]2)C[C@H]1[C@@H](C3)[C@H](C)OC=C1C(=O)OC

InChI 1/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/p+1/fC22H27N2O4/h24H/q+1

InChI_3D 1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/p+1/t12-,15-,17-,20-/m0/s1

AuxInfo 1/1/N:20,21,22,2,1,12,14,3,13,15,9,19,7,5,17,4,18,10,6,16,8,11,23,24,25,27,28,26/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;d9;s10;s5;;s12;;s8s13;s10s13;s15s17;s18;s19;;;s6s8;s14s15s16;d11;s9s19;s7s21;s11s22;s1;s2;s3;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:5.2207,4.0461,0;6.0852,4.552,0;6.9636,3.0468,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;6.962,4.052,0;4.3617,1.536,0;.0015,1.0118,0;.8722,1.5167,0;.8692,2.5167,0;5.2513,.0208,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.747,1.0164,0;1.748,.005,0;.8744,-.505,0;-.2484,-1.8473,0;7.8228,5.555,0;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;7.8263,4.555,0;.0017,3.0141,0;4.7865,4.294,0;6.0824,5.052,0;7.397,2.7975,0;-.4316,1.2617,0;5.7427,.1134,0;5.4263,-.4476,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;2.1806,.7675,0;1.3143,.2537,0;1.197,-.887,0;.1351,-2.1681,0;-.632,-1.5265,0;-.5693,-2.2308,0;7.3228,5.5533,0;8.3228,5.5567,0;7.8211,6.055,0;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;3.915,2.7887,0;3.0621,.2585,0;

Duplicates ChEBI2821_p7;ChEBI3287_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p7.sdf

Formula	C₂₂H₂₇N₂O₄
MW	383.47
InChIKey	DTDADHMBRZKXSC-FARSKADJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	3.3395
PSA	64.99
MR	110.927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.6811
PM7_Total_Energy_ev	-4613.39143
PM7_Electronic_Energy_ev	-39977.78548
PM7_Dipole_Debye	8.96458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.037
PM7_LUMO_Energy_ev	-3.657
PM7_COSMO_Area_square_ang	391.08
PM7_COSMO_Volue_cubic_ang	458.09
PM7_Electron_Affinity_ev	3.657
PM7_Ionization_Energy_ev	11.037
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-7.347
PM7_Electronigativity_ev	7.347
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	7.31414756097561
OPENEYE_Name	methyl (1~{S},13~{R},15~{S},16~{S},20~{S})-7-methoxy-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
SMILES	c1cc(cc2c1[nH]c3c2CC[NH+]4C3CC5C(=COC(C5C4)C)C(=O)OC)OC
Canonical_SMILES	COc1ccc2c(c1)c1CC[N@H+]3[C@H](c1[nH]2)C[C@H]1[C@@H](C3)[C@H](C)OC=C1C(=O)OC
InChI	1/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/p+1/fC22H27N2O4/h24H/q+1
InChI_3D	1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/p+1/t12-,15-,17-,20-/m0/s1
AuxInfo	1/1/N:20,21,22,2,1,12,14,3,13,15,9,19,7,5,17,4,18,10,6,16,8,11,23,24,25,27,28,26/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;;d9;s10;s5;;s12;;s8s13;s10s13;s15s17;s18;s19;;;s6s8;s14s15s16;d11;s9s19;s7s21;s11s22;s1;s2;s3;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;/rC:5.2207,4.0461,0;6.0852,4.552,0;6.9636,3.0468,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;6.962,4.052,0;4.3617,1.536,0;.0015,1.0118,0;.8722,1.5167,0;.8692,2.5167,0;5.2513,.0208,0;2.616,1.5228,0;4.3756,-.4912,0;2.6229,-.4976,0;3.4916,1.0248,0;1.747,1.0164,0;1.748,.005,0;.8744,-.505,0;-.2484,-1.8473,0;7.8228,5.555,0;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;7.8263,4.555,0;.0017,3.0141,0;4.7865,4.294,0;6.0824,5.052,0;7.397,2.7975,0;-.4316,1.2617,0;5.7427,.1134,0;5.4263,-.4476,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;2.9454,-.8797,0;2.3025,-.8814,0;3.9261,.7774,0;2.1806,.7675,0;1.3143,.2537,0;1.197,-.887,0;.1351,-2.1681,0;-.632,-1.5265,0;-.5693,-2.2308,0;7.3228,5.5533,0;8.3228,5.5567,0;7.8211,6.055,0;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;3.915,2.7887,0;3.0621,.2585,0;
Duplicates	ChEBI2821_p7;ChEBI3287_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2821_p7.sdf