CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34716_m1_p7 (11195)

Formula C₂₆H₃₇N₃O₅

MW 471.6

InChIKey GKMCARMHFZCZDR-BRDSLVSKNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 1.8628

PSA 78.66

MR 135.994

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.50892

PM7_Total_Energy_ev -5712.48332

PM7_Electronic_Energy_ev -55017.47515

PM7_Dipole_Debye 25.67783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.517

PM7_LUMO_Energy_ev -6.02

PM7_COSMO_Area_square_ang 481.98

PM7_COSMO_Volue_cubic_ang 574.56

PM7_Electron_Affinity_ev 6.02

PM7_Ionization_Energy_ev 12.517

PM7_Energy_Gap_ev 6.497

PM7_Global_Hardness_ev 3.2485

PM7_Global_Softness_ev 0.3078343851008158

PM7_Chemical_Potential_ev -9.2685

PM7_Electronigativity_ev 9.2685

PM7_Back_Donation_Energy_ev -0.812125

PM7_Electrophilicity_ev 13.222270624903802

OPENEYE_Name 2-[(1~{R},13~{S},15~{S},16~{S},20~{S})-6,7-dimethoxy-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carbonyl]oxyethyl-dimethyl-ammonium

SMILES c1c2c3c([nH]c2cc(c1OC)OC)C4CC5C(=COC(C5C[NH+]4CC3)C)C(=O)OCC[NH+](C)C

Canonical_SMILES COc1cc2[nH]c3c(c2cc1OC)CC[N@@H+]1[C@@H]3C[C@H]2[C@@H](C1)[C@H](C)OC=C2C(=O)OCC[NH+](C)C

InChI 1/C26H35N3O5/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3/p+2/fC26H37N3O5/h28-29H/q+2

InChI_3D 1S/C26H35N3O5/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3/p+2/t15-,17-,19-,22+/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,12,14,25,26,13,1,2,15,9,19,4,17,3,18,10,5,16,6,7,8,11,27,29,28,30,32,33,34,31/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d2s3;s1;s2d6;d4;;d9;s10;s4;;s12;;s8s13;s10s13;s15s17;s18;s19;;;;;;s25;s5s8;s14s15s16;s21s22s25;d11;s9s19;s6s23;s7s24;s11s26;s1;s2;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:6.9636,3.0468,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;6.962,4.052,0;6.0852,4.552,0;4.3617,1.536,0;.0015,1.0118,0;.8722,1.5167,0;.867,3.2667,0;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;.9904,6.7671,0;-.0125,7.7641,0;8.694,4.058,0;6.9428,6.0568,0;-.0066,5.7641,0;-.0036,4.7641,0;4.3495,2.5413,0;3.496,.0101,0;-.0095,6.7641,0;1.7315,3.7693,0;;7.8263,4.555,0;6.0796,5.552,0;-.0006,3.7641,0;7.397,2.7975,0;4.7865,4.294,0;-.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;.9919,6.2671,0;.989,7.2671,0;1.4904,6.7686,0;.4875,7.7656,0;-.5125,7.7626,0;-.014,8.2641,0;8.4455,3.6241,0;8.9425,4.4919,0;9.1279,3.8095,0;7.1952,5.6252,0;6.6904,6.4884,0;7.3744,6.3092,0;.4934,5.7656,0;-.5065,5.7626,0;.4964,4.7656,0;-.5036,4.7626,0;3.915,2.7887,0;3.0621,.2585,0;-.5095,6.7626,0;

Duplicates ChEBI34716_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p7.sdf

Formula	C₂₆H₃₇N₃O₅
MW	471.6
InChIKey	GKMCARMHFZCZDR-BRDSLVSKNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	1.8628
PSA	78.66
MR	135.994
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.50892
PM7_Total_Energy_ev	-5712.48332
PM7_Electronic_Energy_ev	-55017.47515
PM7_Dipole_Debye	25.67783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.517
PM7_LUMO_Energy_ev	-6.02
PM7_COSMO_Area_square_ang	481.98
PM7_COSMO_Volue_cubic_ang	574.56
PM7_Electron_Affinity_ev	6.02
PM7_Ionization_Energy_ev	12.517
PM7_Energy_Gap_ev	6.497
PM7_Global_Hardness_ev	3.2485
PM7_Global_Softness_ev	0.3078343851008158
PM7_Chemical_Potential_ev	-9.2685
PM7_Electronigativity_ev	9.2685
PM7_Back_Donation_Energy_ev	-0.812125
PM7_Electrophilicity_ev	13.222270624903802
OPENEYE_Name	2-[(1~{R},13~{S},15~{S},16~{S},20~{S})-6,7-dimethoxy-16-methyl-17-oxa-3-aza-13-azoniapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carbonyl]oxyethyl-dimethyl-ammonium
SMILES	c1c2c3c([nH]c2cc(c1OC)OC)C4CC5C(=COC(C5C[NH+]4CC3)C)C(=O)OCC[NH+](C)C
Canonical_SMILES	COc1cc2[nH]c3c(c2cc1OC)CC[N@@H+]1[C@@H]3C[C@H]2[C@@H](C1)[C@H](C)OC=C2C(=O)OCC[NH+](C)C
InChI	1/C26H35N3O5/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3/p+2/fC26H37N3O5/h28-29H/q+2
InChI_3D	1S/C26H35N3O5/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3/p+2/t15-,17-,19-,22+/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,12,14,25,26,13,1,2,15,9,19,4,17,3,18,10,5,16,6,7,8,11,27,29,28,30,32,33,34,31/E:(2,3)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d2s3;s1;s2d6;d4;;d9;s10;s4;;s12;;s8s13;s10s13;s15s17;s18;s19;;;;;;s25;s5s8;s14s15s16;s21s22s25;d11;s9s19;s6s23;s7s24;s11s26;s1;s2;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:6.9636,3.0468,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;6.962,4.052,0;6.0852,4.552,0;4.3617,1.536,0;.0015,1.0118,0;.8722,1.5167,0;.867,3.2667,0;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;.9904,6.7671,0;-.0125,7.7641,0;8.694,4.058,0;6.9428,6.0568,0;-.0066,5.7641,0;-.0036,4.7641,0;4.3495,2.5413,0;3.496,.0101,0;-.0095,6.7641,0;1.7315,3.7693,0;;7.8263,4.555,0;6.0796,5.552,0;-.0006,3.7641,0;7.397,2.7975,0;4.7865,4.294,0;-.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;.9919,6.2671,0;.989,7.2671,0;1.4904,6.7686,0;.4875,7.7656,0;-.5125,7.7626,0;-.014,8.2641,0;8.4455,3.6241,0;8.9425,4.4919,0;9.1279,3.8095,0;7.1952,5.6252,0;6.6904,6.4884,0;7.3744,6.3092,0;.4934,5.7656,0;-.5065,5.7626,0;.4964,4.7656,0;-.5036,4.7626,0;3.915,2.7887,0;3.0621,.2585,0;-.5095,6.7626,0;
Duplicates	ChEBI34716_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p7.sdf