CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3887_p7 (1544)

Formula C₂₁H₂₇N₂O₂

MW 339.46

InChIKey NVVDQMVGALBDGE-MZDISSMHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.4073

PSA 46.53

MR 103.707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.01143

PM7_Total_Energy_ev -3900.51893

PM7_Electronic_Energy_ev -35545.97734

PM7_Dipole_Debye 9.09261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.132

PM7_LUMO_Energy_ev -3.345

PM7_COSMO_Area_square_ang 338.2

PM7_COSMO_Volue_cubic_ang 418.8

PM7_Electron_Affinity_ev 3.345

PM7_Ionization_Energy_ev 11.132

PM7_Energy_Gap_ev 7.787

PM7_Global_Hardness_ev 3.8935

PM7_Global_Softness_ev 0.2568383202773854

PM7_Chemical_Potential_ev -7.2385

PM7_Electronigativity_ev 7.2385

PM7_Back_Donation_Energy_ev -0.973375

PM7_Electrophilicity_ev 6.728635193270836

OPENEYE_Name methyl (1~{S},13~{S},15~{R},17~{S},18~{S})-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C4(CC5CC(C4[NH+](C5)CC3)CC)C(=O)OC

Canonical_SMILES CC[C@H]1C[C@H]2C[N@H+]3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2

InChI 1/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/p+1/fC21H27N2O2/h23H/q+1

InChI_3D 1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/p+1/t13-,14+,19+,21-/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,10,13,11,12,14,15,16,5,6,7,8,17,9,18,22,23,24,25/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;;s10;;s11s12s14;s11;s16;s8s9s12s17;;;s16s19;s7s8;s13s14s17;d9;s9s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;1.8162,3.2946,0;3.1905,.3721,0;4.9315,3.9227,0;3.2321,3.588,0;4.1834,.4915,0;4.0625,.5794,0;3.9852,4.2459,0;5.1248,2.9415,0;4.3717,2.2836,0;3.4254,2.6068,0;7.6897,3.9334,0;.7773,4.6805,0;6.757,3.5727,0;1.6691,2.4752,0;4.7091,1.3422,0;1.0161,2.6948,0;1.6968,4.2874,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.3592,-.0986,0;2.7692,.103,0;5.0085,4.4167,0;5.4314,3.9327,0;2.7658,3.4076,0;2.9736,4.0159,0;4.6565,.3299,0;4.1311,-.0057,0;4.4942,.3272,0;3.8891,.1104,0;4.3618,4.5749,0;5.3834,2.5136,0;4.0208,1.9274,0;7.5093,4.3998,0;7.87,3.4671,0;8.156,4.1138,0;.9738,5.1402,0;.5808,4.2207,0;.3175,4.877,0;6.5766,4.0391,0;6.9373,3.1064,0;1.5652,2.9643,0;5.2063,1.2899,0;

Duplicates ChEBI3887_p7;ChEBI146232

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3887_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3887_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3887_p7.sdf

Formula	C₂₁H₂₇N₂O₂
MW	339.46
InChIKey	NVVDQMVGALBDGE-MZDISSMHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.4073
PSA	46.53
MR	103.707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.01143
PM7_Total_Energy_ev	-3900.51893
PM7_Electronic_Energy_ev	-35545.97734
PM7_Dipole_Debye	9.09261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.132
PM7_LUMO_Energy_ev	-3.345
PM7_COSMO_Area_square_ang	338.2
PM7_COSMO_Volue_cubic_ang	418.8
PM7_Electron_Affinity_ev	3.345
PM7_Ionization_Energy_ev	11.132
PM7_Energy_Gap_ev	7.787
PM7_Global_Hardness_ev	3.8935
PM7_Global_Softness_ev	0.2568383202773854
PM7_Chemical_Potential_ev	-7.2385
PM7_Electronigativity_ev	7.2385
PM7_Back_Donation_Energy_ev	-0.973375
PM7_Electrophilicity_ev	6.728635193270836
OPENEYE_Name	methyl (1~{S},13~{S},15~{R},17~{S},18~{S})-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C4(CC5CC(C4[NH+](C5)CC3)CC)C(=O)OC
Canonical_SMILES	CC[C@H]1C[C@H]2C[N@H+]3[C@@H]1[C@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2
InChI	1/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/p+1/fC21H27N2O2/h23H/q+1
InChI_3D	1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/p+1/t13-,14+,19+,21-/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,10,13,11,12,14,15,16,5,6,7,8,17,9,18,22,23,24,25/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;;s10;;s11s12s14;s11;s16;s8s9s12s17;;;s16s19;s7s8;s13s14s17;d9;s9s20;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;1.8162,3.2946,0;3.1905,.3721,0;4.9315,3.9227,0;3.2321,3.588,0;4.1834,.4915,0;4.0625,.5794,0;3.9852,4.2459,0;5.1248,2.9415,0;4.3717,2.2836,0;3.4254,2.6068,0;7.6897,3.9334,0;.7773,4.6805,0;6.757,3.5727,0;1.6691,2.4752,0;4.7091,1.3422,0;1.0161,2.6948,0;1.6968,4.2874,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;3.3592,-.0986,0;2.7692,.103,0;5.0085,4.4167,0;5.4314,3.9327,0;2.7658,3.4076,0;2.9736,4.0159,0;4.6565,.3299,0;4.1311,-.0057,0;4.4942,.3272,0;3.8891,.1104,0;4.3618,4.5749,0;5.3834,2.5136,0;4.0208,1.9274,0;7.5093,4.3998,0;7.87,3.4671,0;8.156,4.1138,0;.9738,5.1402,0;.5808,4.2207,0;.3175,4.877,0;6.5766,4.0391,0;6.9373,3.1064,0;1.5652,2.9643,0;5.2063,1.2899,0;
Duplicates	ChEBI3887_p7;ChEBI146232
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3887_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3887_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3887_p7.sdf