CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5293_p7 (2233)

Formula C₂₀H₂₇N₂O₄

MW 359.44

InChIKey RIHQHYIWKHVLRH-CRHDKBLSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.6244

PSA 64.61

MR 104.588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.22872

PM7_Total_Energy_ev -4366.82491

PM7_Electronic_Energy_ev -39155.63481

PM7_Dipole_Debye 8.55188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.486

PM7_LUMO_Energy_ev -3.137

PM7_COSMO_Area_square_ang 346.34

PM7_COSMO_Volue_cubic_ang 426.22

PM7_Electron_Affinity_ev 3.137

PM7_Ionization_Energy_ev 11.486

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -7.3115

PM7_Electronigativity_ev 7.3115

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 6.402926368427357

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

SMILES c1cc(cc2c1C3(C(=O)N2OC)CC4C5COC3CC5C([NH2+]4)CC)OC

Canonical_SMILES CC[C@H]1[NH2+][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/p+1/fC20H27N2O4/h21H/q+1

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/p+1/t12-,13+,15-,16+,18-,20+/m1/s1

AuxInfo 1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;4.6159,2.6616,0;-1.5,-2.5981,0;3.0134,-2.3054,0;3.7425,3.1486,0;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;2.5018,4.4097,0;4.8594,3.0983,0;4.3724,2.2249,0;5.0526,2.4181,0;-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;3.986,3.5853,0;3.499,2.7119,0;1.161,5.0588,0;1.8275,4.9989,0;

Duplicates ChEBI5293_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p7.sdf

Formula	C₂₀H₂₇N₂O₄
MW	359.44
InChIKey	RIHQHYIWKHVLRH-CRHDKBLSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.6244
PSA	64.61
MR	104.588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.22872
PM7_Total_Energy_ev	-4366.82491
PM7_Electronic_Energy_ev	-39155.63481
PM7_Dipole_Debye	8.55188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.486
PM7_LUMO_Energy_ev	-3.137
PM7_COSMO_Area_square_ang	346.34
PM7_COSMO_Volue_cubic_ang	426.22
PM7_Electron_Affinity_ev	3.137
PM7_Ionization_Energy_ev	11.486
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-7.3115
PM7_Electronigativity_ev	7.3115
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	6.402926368427357
OPENEYE_Name	(1~{R},2~{S},4~{S},6~{R},7~{R},8~{S})-6-ethyl-1',6'-dimethoxy-spiro[10-oxa-5-azoniatricyclo[5.3.1.0^{4,8}]undecane-2,3'-indoline]-2'-one
SMILES	c1cc(cc2c1C3(C(=O)N2OC)CC4C5COC3CC5C([NH2+]4)CC)OC
Canonical_SMILES	CC[C@H]1[NH2+][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/p+1/fC20H27N2O4/h21H/q+1
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/p+1/t12-,13+,15-,16+,18-,20+/m1/s1
AuxInfo	1/1/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/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;4.6159,2.6616,0;-1.5,-2.5981,0;3.0134,-2.3054,0;3.7425,3.1486,0;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;2.5018,4.4097,0;4.8594,3.0983,0;4.3724,2.2249,0;5.0526,2.4181,0;-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;3.986,3.5853,0;3.499,2.7119,0;1.161,5.0588,0;1.8275,4.9989,0;
Duplicates	ChEBI5293_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5293_p7.sdf