CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2787_p7 (827)

Formula C₂₁H₂₅N₂O₂

MW 337.44

InChIKey OZDNDGXASTWERN-MQBCQSOENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.9103

PSA 35.67

MR 103.977

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.01021

PM7_Total_Energy_ev -3872.83737

PM7_Electronic_Energy_ev -34443.74953

PM7_Dipole_Debye 11.04427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.246

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 338.8

PM7_COSMO_Volue_cubic_ang 409.32

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 11.246

PM7_Energy_Gap_ev 7.49

PM7_Global_Hardness_ev 3.745

PM7_Global_Softness_ev 0.26702269692923897

PM7_Chemical_Potential_ev -7.501

PM7_Electronigativity_ev 7.501

PM7_Back_Donation_Energy_ev -0.93625

PM7_Electrophilicity_ev 7.512016154873164

OPENEYE_Name methyl (11~{R},15~{S},19~{S})-15-ethyl-1-aza-11-azoniapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

SMILES c1ccc2c(c1)c3c4n2C(=CC5(C4[NH+](CC3)CCC5)CC)C(=O)OC

Canonical_SMILES COC(=O)C1=C[C@]2(CC)CCC[N@H+]3[C@@H]2c2n1c1ccccc1c2CC3

InChI 1/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/p+1/fC21H25N2O2/h22H/q+1

InChI_3D 1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/p+1/t19-,21+/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,13,3,4,12,14,16,15,9,5,6,7,10,8,17,11,18,23,22,24,25/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s10;s6;;s13;s12;s13;s8;s9s14s17;;;s18s19;s7s8s10;s15s16s17;d11;s11s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;5.216,-1.0066,0;4.3446,-1.5087,0;4.3438,-2.5087,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;5.2134,.0006,0;7.5918,-1.3799,0;5.2087,-4.0094,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;3.4774,-3.008,0;5.2095,-3.0094,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;5.6492,-1.2562,0;2.1119,1.4279,0;2.4336,1.984,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;5.7087,-4.0097,0;4.7087,-4.009,0;5.2083,-4.5094,0;6.9779,-.4455,0;6.4759,-1.3103,0;4.7865,1.259,0;

Duplicates ChEBI2787_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p7.sdf

Formula	C₂₁H₂₅N₂O₂
MW	337.44
InChIKey	OZDNDGXASTWERN-MQBCQSOENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.9103
PSA	35.67
MR	103.977
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.01021
PM7_Total_Energy_ev	-3872.83737
PM7_Electronic_Energy_ev	-34443.74953
PM7_Dipole_Debye	11.04427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.246
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	338.8
PM7_COSMO_Volue_cubic_ang	409.32
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	11.246
PM7_Energy_Gap_ev	7.49
PM7_Global_Hardness_ev	3.745
PM7_Global_Softness_ev	0.26702269692923897
PM7_Chemical_Potential_ev	-7.501
PM7_Electronigativity_ev	7.501
PM7_Back_Donation_Energy_ev	-0.93625
PM7_Electrophilicity_ev	7.512016154873164
OPENEYE_Name	methyl (11~{R},15~{S},19~{S})-15-ethyl-1-aza-11-azoniapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILES	c1ccc2c(c1)c3c4n2C(=CC5(C4[NH+](CC3)CCC5)CC)C(=O)OC
Canonical_SMILES	COC(=O)C1=C[C@]2(CC)CCC[N@H+]3[C@@H]2c2n1c1ccccc1c2CC3
InChI	1/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/p+1/fC21H25N2O2/h22H/q+1
InChI_3D	1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/p+1/t19-,21+/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,13,3,4,12,14,16,15,9,5,6,7,10,8,17,11,18,23,22,24,25/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s10;s6;;s13;s12;s13;s8;s9s14s17;;;s18s19;s7s8s10;s15s16s17;d11;s11s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s23;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;5.216,-1.0066,0;4.3446,-1.5087,0;4.3438,-2.5087,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;5.2134,.0006,0;7.5918,-1.3799,0;5.2087,-4.0094,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;3.4774,-3.008,0;5.2095,-3.0094,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;5.6492,-1.2562,0;2.1119,1.4279,0;2.4336,1.984,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;5.7087,-4.0097,0;4.7087,-4.009,0;5.2083,-4.5094,0;6.9779,-.4455,0;6.4759,-1.3103,0;4.7865,1.259,0;
Duplicates	ChEBI2787_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p7.sdf