CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17699_p7_t0 (6561)

Formula C₂₁H₂₅N₂O₃

MW 353.44

InChIKey FXUFRJQCBVSCRZ-BXULJDQUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.2169

PSA 63

MR 107.44

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.48746

PM7_Total_Energy_ev -4168.33026

PM7_Electronic_Energy_ev -37021.82621

PM7_Dipole_Debye 11.41154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.445

PM7_LUMO_Energy_ev -3.519

PM7_COSMO_Area_square_ang 343.03

PM7_COSMO_Volue_cubic_ang 424.35

PM7_Electron_Affinity_ev 3.519

PM7_Ionization_Energy_ev 11.445

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -7.482

PM7_Electronigativity_ev 7.482

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 7.0628720666162

OPENEYE_Name methyl (1~{R},12~{R},16~{R},19~{S})-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

SMILES c1cc(cc2c1C34C(=C(CC5(C3[NH+](CC=C5)CC4)CC)C(=O)OC)N2)O

Canonical_SMILES COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CC[N@H+]2CC4)ccc(c3)O

InChI 1/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/fC21H25N2O3/h23H/q+1

InChI_3D 1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1

AuxInfo 1/1/N:19,20,21,7,2,1,8,14,12,15,3,13,6,9,4,5,10,11,16,18,17,22,23,25,24,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;d9;s9;s7;s9;;s14;;s4s10s14s16;s8s13s16;;;s18s19;s5s10;s12s15s16;d11;s6;s11s20;s1;s2;s3;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;s23;/rC:-1.4224,-1.0206,0;-1.0042,-.1,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;;-3.669,-4.3204,0;-2.8021,-4.8268,0;-.1877,-4.3353,0;-.1823,-3.3314,0;.6748,-4.8413,0;-3.6639,-3.3108,0;-1.0622,-4.8302,0;-1.3184,-1.8372,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-1.9387,-7.0752,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.5443,-4.3474,0;.413,.9107,0;.6678,-5.8413,0;-1.9199,-1.0708,0;-1.2955,.3064,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-.7438,-5.2157,0;-1.3862,-5.2111,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;1.2773,-6.7786,0;1.7833,-5.9161,0;1.9616,-6.6004,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;1.0611,-2.7733,0;.1218,1.3173,0;-2.7936,-3.3076,0;

Duplicates ChEBI17699_p7_t0;ChEBI58239_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17699_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17699_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17699_p7_t0.sdf

Formula	C₂₁H₂₅N₂O₃
MW	353.44
InChIKey	FXUFRJQCBVSCRZ-BXULJDQUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.2169
PSA	63
MR	107.44
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.48746
PM7_Total_Energy_ev	-4168.33026
PM7_Electronic_Energy_ev	-37021.82621
PM7_Dipole_Debye	11.41154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.445
PM7_LUMO_Energy_ev	-3.519
PM7_COSMO_Area_square_ang	343.03
PM7_COSMO_Volue_cubic_ang	424.35
PM7_Electron_Affinity_ev	3.519
PM7_Ionization_Energy_ev	11.445
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-7.482
PM7_Electronigativity_ev	7.482
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	7.0628720666162
OPENEYE_Name	methyl (1~{R},12~{R},16~{R},19~{S})-12-ethyl-5-hydroxy-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
SMILES	c1cc(cc2c1C34C(=C(CC5(C3[NH+](CC=C5)CC4)CC)C(=O)OC)N2)O
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@](C1)(CC)C=CC[N@H+]2CC4)ccc(c3)O
InChI	1/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/fC21H25N2O3/h23H/q+1
InChI_3D	1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1
AuxInfo	1/1/N:19,20,21,7,2,1,8,14,12,15,3,13,6,9,4,5,10,11,16,18,17,22,23,25,24,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;;d9;s9;s7;s9;;s14;;s4s10s14s16;s8s13s16;;;s18s19;s5s10;s12s15s16;d11;s6;s11s20;s1;s2;s3;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;s23;/rC:-1.4224,-1.0206,0;-1.0042,-.1,0;.586,-.8206,0;-.8314,-1.8352,0;.1728,-1.7353,0;;-3.669,-4.3204,0;-2.8021,-4.8268,0;-.1877,-4.3353,0;-.1823,-3.3314,0;.6748,-4.8413,0;-3.6639,-3.3108,0;-1.0622,-4.8302,0;-1.3184,-1.8372,0;-2.532,-1.827,0;-1.9194,-3.3196,0;-1.0504,-2.8191,0;-1.9253,-4.3252,0;-1.9387,-7.0752,0;1.5303,-6.3474,0;-1.9338,-6.0752,0;.5732,-2.6641,0;-2.7918,-2.8076,0;1.5443,-4.3474,0;.413,.9107,0;.6678,-5.8413,0;-1.9199,-1.0708,0;-1.2955,.3064,0;1.0836,-.7717,0;-4.1033,-4.5682,0;-2.8044,-5.3268,0;-4.1566,-3.3959,0;-3.834,-2.8406,0;-.7438,-5.2157,0;-1.3862,-5.2111,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-1.4387,-7.0776,0;-2.4387,-7.0727,0;-1.9412,-7.5752,0;1.2773,-6.7786,0;1.7833,-5.9161,0;1.9616,-6.6004,0;-1.4338,-6.0776,0;-2.4338,-6.0727,0;1.0611,-2.7733,0;.1218,1.3173,0;-2.7936,-3.3076,0;
Duplicates	ChEBI17699_p7_t0;ChEBI58239_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17699_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17699_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17699_p7_t0.sdf