CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34716_m1_p0 (11194)

Formula C₂₆H₃₅N₃O₅

MW 469.58

InChIKey GKMCARMHFZCZDR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 3.0657

PSA 76.26

MR 133.774

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.74359

PM7_Total_Energy_ev -5699.61653

PM7_Electronic_Energy_ev -55546.35969

PM7_Dipole_Debye 1.98958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.099

PM7_LUMO_Energy_ev -0.071

PM7_COSMO_Area_square_ang 465.57

PM7_COSMO_Volue_cubic_ang 578.19

PM7_Electron_Affinity_ev 0.071

PM7_Ionization_Energy_ev 8.099

PM7_Energy_Gap_ev 8.028

PM7_Global_Hardness_ev 4.014

PM7_Global_Softness_ev 0.2491280518186348

PM7_Chemical_Potential_ev -4.085

PM7_Electronigativity_ev 4.085

PM7_Back_Donation_Energy_ev -1.0035

PM7_Electrophilicity_ev 2.0786279272546087

OPENEYE_Name 2-(dimethylamino)ethyl (1~{R},13~{S},15~{S},16~{S},20~{S})-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

SMILES c1c2c3c([nH]c2cc(c1OC)OC)C4CC5C(=COC(C5CN4CC3)C)C(=O)OCCN(C)C

Canonical_SMILES COc1cc2[nH]c3c(c2cc1OC)CCN1[C@@H]3C[C@H]2[C@@H](C1)[C@H](C)OC=C2C(=O)OCCN(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

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/t15-,17-,19-,22+/m0/s1

AuxInfo 1/0/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)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.5911,1.2563,0;-3.4617,2.7537,0;8.694,4.058,0;6.9428,6.0568,0;-1.7296,2.7589,0;-.8651,3.2615,0;4.3495,2.5413,0;3.496,.0101,0;-2.5941,2.2563,0;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;-2.0911,1.2578,0;-3.0911,1.2548,0;-2.5896,.7563,0;-3.7104,2.32,0;-3.2129,3.1875,0;-3.8954,3.0024,0;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;-1.4783,2.3267,0;-1.9809,3.1912,0;-.6138,2.8292,0;-1.1164,3.6938,0;3.915,2.7887,0;

Duplicates ChEBI34716_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p0.sdf

Formula	C₂₆H₃₅N₃O₅
MW	469.58
InChIKey	GKMCARMHFZCZDR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	3.0657
PSA	76.26
MR	133.774
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.74359
PM7_Total_Energy_ev	-5699.61653
PM7_Electronic_Energy_ev	-55546.35969
PM7_Dipole_Debye	1.98958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.099
PM7_LUMO_Energy_ev	-0.071
PM7_COSMO_Area_square_ang	465.57
PM7_COSMO_Volue_cubic_ang	578.19
PM7_Electron_Affinity_ev	0.071
PM7_Ionization_Energy_ev	8.099
PM7_Energy_Gap_ev	8.028
PM7_Global_Hardness_ev	4.014
PM7_Global_Softness_ev	0.2491280518186348
PM7_Chemical_Potential_ev	-4.085
PM7_Electronigativity_ev	4.085
PM7_Back_Donation_Energy_ev	-1.0035
PM7_Electrophilicity_ev	2.0786279272546087
OPENEYE_Name	2-(dimethylamino)ethyl (1~{R},13~{S},15~{S},16~{S},20~{S})-6,7-dimethoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
SMILES	c1c2c3c([nH]c2cc(c1OC)OC)C4CC5C(=COC(C5CN4CC3)C)C(=O)OCCN(C)C
Canonical_SMILES	COc1cc2[nH]c3c(c2cc1OC)CCN1[C@@H]3C[C@H]2[C@@H](C1)[C@H](C)OC=C2C(=O)OCCN(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
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/t15-,17-,19-,22+/m0/s1
AuxInfo	1/0/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)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.5911,1.2563,0;-3.4617,2.7537,0;8.694,4.058,0;6.9428,6.0568,0;-1.7296,2.7589,0;-.8651,3.2615,0;4.3495,2.5413,0;3.496,.0101,0;-2.5941,2.2563,0;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;-2.0911,1.2578,0;-3.0911,1.2548,0;-2.5896,.7563,0;-3.7104,2.32,0;-3.2129,3.1875,0;-3.8954,3.0024,0;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;-1.4783,2.3267,0;-1.9809,3.1912,0;-.6138,2.8292,0;-1.1164,3.6938,0;3.915,2.7887,0;
Duplicates	ChEBI34716_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34716_m1_p0.sdf