CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3469_p7 (1281)

Formula C₂₁H₂₅N₂O₂

MW 337.44

InChIKey CMKFQVZJOWHHDV-HYUWJFMQNA-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 3

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 2.71

logP 3.3274

PSA 46.53

MR 103.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.87301

PM7_Total_Energy_ev -3872.79776

PM7_Electronic_Energy_ev -34604.05807

PM7_Dipole_Debye 9.00277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.163

PM7_LUMO_Energy_ev -3.693

PM7_COSMO_Area_square_ang 336.31

PM7_COSMO_Volue_cubic_ang 411.96

PM7_Electron_Affinity_ev 3.693

PM7_Ionization_Energy_ev 11.163

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -7.428

PM7_Electronigativity_ev 7.428

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 7.386236144578313

OPENEYE_Name methyl (1~{R},13~{R},15~{R},18~{R})-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C4(CC5C=C(C4[NH+](C5)CC3)CC)C(=O)OC

Canonical_SMILES CCC1=C[C@@H]2C[N@@H+]3[C@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2

InChI 1/C21H24N2O2/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/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/p+1/fC21H25N2O2/h23H/q+1

InChI_3D 1S/C21H24N2O2/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/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/p+1/t13-,19+,21-/m0/s1

AuxInfo 1/1/N:19,20,21,1,2,3,4,12,14,9,13,15,16,10,5,6,7,8,17,11,18,22,23,24,25/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;;s6;;s12;;s9s13s15;s10;s8s11s13s17;;;s10s19;s7s8;s14s15s17;d11;s11s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;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;4.9315,3.9227,0;5.1248,2.9415,0;1.8162,3.2946,0;3.1905,.3721,0;3.2321,3.588,0;4.1834,.4915,0;4.0625,.5794,0;3.9852,4.2459,0;4.3717,2.2836,0;3.4254,2.6068,0;7.0175,2.2951,0;.7773,4.6805,0;6.0711,2.6183,0;1.6691,2.4752,0;4.7091,1.3422,0;1.0161,2.6948,0;1.6968,4.2875,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.3081,4.2517,0;3.3592,-.0986,0;2.7692,.103,0;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;4.0818,3.7553,0;4.0208,1.9274,0;7.1791,2.7683,0;6.8558,1.8219,0;7.4906,2.1335,0;.9738,5.1402,0;.5808,4.2207,0;.3175,4.877,0;6.2327,3.0915,0;5.9095,2.1452,0;1.5652,2.9643,0;5.2063,1.2899,0;

Duplicates ChEBI3469_p7;ChEBI142675

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p7.sdf

Formula	C₂₁H₂₅N₂O₂
MW	337.44
InChIKey	CMKFQVZJOWHHDV-HYUWJFMQNA-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	3
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	2.71
logP	3.3274
PSA	46.53
MR	103.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.87301
PM7_Total_Energy_ev	-3872.79776
PM7_Electronic_Energy_ev	-34604.05807
PM7_Dipole_Debye	9.00277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.163
PM7_LUMO_Energy_ev	-3.693
PM7_COSMO_Area_square_ang	336.31
PM7_COSMO_Volue_cubic_ang	411.96
PM7_Electron_Affinity_ev	3.693
PM7_Ionization_Energy_ev	11.163
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-7.428
PM7_Electronigativity_ev	7.428
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	7.386236144578313
OPENEYE_Name	methyl (1~{R},13~{R},15~{R},18~{R})-17-ethyl-3-aza-13-azoniapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C4(CC5C=C(C4[NH+](C5)CC3)CC)C(=O)OC
Canonical_SMILES	CCC1=C[C@@H]2C[N@@H+]3[C@H]1[C@@](C2)(C(=O)OC)c1[nH]c2c(c1CC3)cccc2
InChI	1/C21H24N2O2/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/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/p+1/fC21H25N2O2/h23H/q+1
InChI_3D	1S/C21H24N2O2/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/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/p+1/t13-,19+,21-/m0/s1
AuxInfo	1/1/N:19,20,21,1,2,3,4,12,14,9,13,15,16,10,5,6,7,8,17,11,18,22,23,24,25/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;;s6;;s12;;s9s13s15;s10;s8s11s13s17;;;s10s19;s7s8;s14s15s17;d11;s11s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;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;4.9315,3.9227,0;5.1248,2.9415,0;1.8162,3.2946,0;3.1905,.3721,0;3.2321,3.588,0;4.1834,.4915,0;4.0625,.5794,0;3.9852,4.2459,0;4.3717,2.2836,0;3.4254,2.6068,0;7.0175,2.2951,0;.7773,4.6805,0;6.0711,2.6183,0;1.6691,2.4752,0;4.7091,1.3422,0;1.0161,2.6948,0;1.6968,4.2875,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;5.3081,4.2517,0;3.3592,-.0986,0;2.7692,.103,0;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;4.0818,3.7553,0;4.0208,1.9274,0;7.1791,2.7683,0;6.8558,1.8219,0;7.4906,2.1335,0;.9738,5.1402,0;.5808,4.2207,0;.3175,4.877,0;6.2327,3.0915,0;5.9095,2.1452,0;1.5652,2.9643,0;5.2063,1.2899,0;
Duplicates	ChEBI3469_p7;ChEBI142675
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3469_p7.sdf