CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5293_p0 (2232)

Formula C₂₀H₂₆N₂O₄

MW 358.44

InChIKey RIHQHYIWKHVLRH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.4102

PSA 60.03

MR 103.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.6929

PM7_Total_Energy_ev -4359.13339

PM7_Electronic_Energy_ev -38617.39965

PM7_Dipole_Debye 3.67707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.165

PM7_COSMO_Area_square_ang 343.04

PM7_COSMO_Volue_cubic_ang 421.31

PM7_Electron_Affinity_ev 0.165

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.483

PM7_Global_Hardness_ev 4.2415

PM7_Global_Softness_ev 0.23576564894494872

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.060375

PM7_Electrophilicity_ev 2.288959359896263

OPENEYE_Name (1~{R},2~{S},4~{S},6~{R},7~{R},8~{S})-6-ethyl-1',6'-dimethoxy-spiro[10-oxa-5-azatricyclo[5.3.1.0^{4,8}]undecane-2,3'-indoline]-2'-one

SMILES c1cc(cc2c1C3(C(=O)N2OC)CC4C5COC3CC5C(N4)CC)OC

Canonical_SMILES CC[C@H]1N[C@@H]2[C@@H]3[C@H]1C[C@H]([C@]1(C2)c2ccc(cc2N(C1=O)OC)OC)OC3

InChI 1/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3

InChI_3D 1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1

AuxInfo 1/0/N:17,18,19,20,2,1,3,8,9,10,6,11,12,4,15,13,5,14,7,16,21,22,23,25,26,24/rA:52cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s8;s10s11;s9s12;s8;s11;s4s7s9s14;;;;s15s17;s13s15;s5s7;d7;s10s14;s6s18;s19s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;2.5827,.3364,0;2.3719,2.2467,0;.6976,.9802,0;.4156,1.8309,0;1.821,3.0813,0;.7246,2.782,0;.2773,1.8876,0;2.0629,1.2957,0;2.214,4.0008,0;1.6691,.7431,0;3.797,6.2496,0;-1.5,-2.5981,0;3.0134,-2.3054,0;3.2213,5.4318,0;1.4609,4.6588,0;2.4781,-.6581,0;3.4487,.8364,0;1.0847,1.0878,0;-.5,-2.5981,0;3.2213,-1.3272,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;2.7174,2.6081,0;2.8011,1.9903,0;.6902,.4803,0;.2086,.8763,0;.1077,1.4369,0;-.0259,2.0656,0;1.5645,3.5105,0;.4187,3.1775,0;.7772,1.8801,0;2.4243,.9501,0;2.6507,3.7573,0;3.3881,6.5374,0;4.2058,5.9617,0;4.0848,6.6584,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;3.5025,-2.4093,0;2.5243,-2.2014,0;2.9094,-2.7945,0;2.8125,5.7196,0;3.6302,5.144,0;1.5058,5.1568,0;

Duplicates ChEBI5293_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p0.sdf

Formula	C₂₀H₂₆N₂O₄
MW	358.44
InChIKey	RIHQHYIWKHVLRH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.4102
PSA	60.03
MR	103.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.6929
PM7_Total_Energy_ev	-4359.13339
PM7_Electronic_Energy_ev	-38617.39965
PM7_Dipole_Debye	3.67707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.165
PM7_COSMO_Area_square_ang	343.04
PM7_COSMO_Volue_cubic_ang	421.31
PM7_Electron_Affinity_ev	0.165
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.483
PM7_Global_Hardness_ev	4.2415
PM7_Global_Softness_ev	0.23576564894494872
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.060375
PM7_Electrophilicity_ev	2.288959359896263
OPENEYE_Name	(1~{R},2~{S},4~{S},6~{R},7~{R},8~{S})-6-ethyl-1',6'-dimethoxy-spiro[10-oxa-5-azatricyclo[5.3.1.0^{4,8}]undecane-2,3'-indoline]-2'-one
SMILES	c1cc(cc2c1C3(C(=O)N2OC)CC4C5COC3CC5C(N4)CC)OC
Canonical_SMILES	CC[C@H]1N[C@@H]2[C@@H]3[C@H]1C[C@H]([C@]1(C2)c2ccc(cc2N(C1=O)OC)OC)OC3
InChI	1/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3
InChI_3D	1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1
AuxInfo	1/0/N:17,18,19,20,2,1,3,8,9,10,6,11,12,4,15,13,5,14,7,16,21,22,23,25,26,24/rA:52cCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s8;s10s11;s9s12;s8;s11;s4s7s9s14;;;;s15s17;s13s15;s5s7;d7;s10s14;s6s18;s19s22;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:;-.5,-.866,0;1,-1.7321,0;1,0,0;1.5,-.866,0;0,-1.7321,0;2.5827,.3364,0;2.3719,2.2467,0;.6976,.9802,0;.4156,1.8309,0;1.821,3.0813,0;.7246,2.782,0;.2773,1.8876,0;2.0629,1.2957,0;2.214,4.0008,0;1.6691,.7431,0;3.797,6.2496,0;-1.5,-2.5981,0;3.0134,-2.3054,0;3.2213,5.4318,0;1.4609,4.6588,0;2.4781,-.6581,0;3.4487,.8364,0;1.0847,1.0878,0;-.5,-2.5981,0;3.2213,-1.3272,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;2.7174,2.6081,0;2.8011,1.9903,0;.6902,.4803,0;.2086,.8763,0;.1077,1.4369,0;-.0259,2.0656,0;1.5645,3.5105,0;.4187,3.1775,0;.7772,1.8801,0;2.4243,.9501,0;2.6507,3.7573,0;3.3881,6.5374,0;4.2058,5.9617,0;4.0848,6.6584,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;3.5025,-2.4093,0;2.5243,-2.2014,0;2.9094,-2.7945,0;2.8125,5.7196,0;3.6302,5.144,0;1.5058,5.1568,0;
Duplicates	ChEBI5293_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p0.sdf