CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI797_s0_p7_t0 (199)

Formula C₂₁H₂₅N₂O₃

MW 353.44

InChIKey XDGRXQNYJMQLPU-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 4

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.4821

PSA 63

MR 106.579

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.10919

PM7_Total_Energy_ev -4167.01331

PM7_Electronic_Energy_ev -37788.13852

PM7_Dipole_Debye 9.99497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.413

PM7_LUMO_Energy_ev -3.636

PM7_COSMO_Area_square_ang 336.37

PM7_COSMO_Volue_cubic_ang 420.78

PM7_Electron_Affinity_ev 3.636

PM7_Ionization_Energy_ev 11.413

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -7.5245

PM7_Electronigativity_ev 7.5245

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 7.280198051948052

OPENEYE_Name methyl (1~{S},12~{R},16~{R},19~{R})-12-[(1~{S})-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

SMILES c1ccc2c(c1)C34C(=C(CC5(C3[NH+](CC=C5)CC4)C(C)O)C(=O)OC)N2

Canonical_SMILES COC(=O)C1=C2Nc3c([C@]42[C@@H]2[C@@](C1)(C=CC[N@H+]2CC4)[C@@H](O)C)cccc3

InChI 1/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/p+1/fC21H25N2O3/h23H/q+1

InChI_3D 1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/p+1/t13-,19-,20+,21+/m0/s1

AuxInfo 1/1/N:19,20,1,2,7,3,4,8,14,12,15,13,21,9,5,6,10,11,16,18,17,22,23,25,24,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s9;s7;s9;;s14;;s5s10s14s16;s8s13s16;;;s18s19;s6s10;s12s15s16;d11;s21;s11s20;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s25;s23;/rC:-1.0042,-.1,0;;-1.4224,-1.0206,0;.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;-2.9338,-6.0703,0;.6678,-5.8413,0;-1.2955,.3064,0;.2065,.4554,0;-1.9199,-1.0708,0;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,-5.211,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-2.4387,-7.0727,0;-1.4387,-7.0776,0;-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;1.0611,-2.7733,0;-3.1859,-6.5021,0;-2.7936,-3.3076,0;

Duplicates ChEBI797_s0_p7_t0;ChEBI144372_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI797_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI797_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI797_s0_p7_t0.sdf

Formula	C₂₁H₂₅N₂O₃
MW	353.44
InChIKey	XDGRXQNYJMQLPU-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	4
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.4821
PSA	63
MR	106.579
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.10919
PM7_Total_Energy_ev	-4167.01331
PM7_Electronic_Energy_ev	-37788.13852
PM7_Dipole_Debye	9.99497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.413
PM7_LUMO_Energy_ev	-3.636
PM7_COSMO_Area_square_ang	336.37
PM7_COSMO_Volue_cubic_ang	420.78
PM7_Electron_Affinity_ev	3.636
PM7_Ionization_Energy_ev	11.413
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-7.5245
PM7_Electronigativity_ev	7.5245
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	7.280198051948052
OPENEYE_Name	methyl (1~{S},12~{R},16~{R},19~{R})-12-[(1~{S})-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
SMILES	c1ccc2c(c1)C34C(=C(CC5(C3[NH+](CC=C5)CC4)C(C)O)C(=O)OC)N2
Canonical_SMILES	COC(=O)C1=C2Nc3c([C@]42[C@@H]2[C@@](C1)(C=CC[N@H+]2CC4)[C@@H](O)C)cccc3
InChI	1/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/p+1/fC21H25N2O3/h23H/q+1
InChI_3D	1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/p+1/t13-,19-,20+,21+/m0/s1
AuxInfo	1/1/N:19,20,1,2,7,3,4,8,14,12,15,13,21,9,5,6,10,11,16,18,17,22,23,25,24,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;d9;s9;s7;s9;;s14;;s5s10s14s16;s8s13s16;;;s18s19;s6s10;s12s15s16;d11;s21;s11s20;s1;s2;s3;s4;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s22;s25;s23;/rC:-1.0042,-.1,0;;-1.4224,-1.0206,0;.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;-2.9338,-6.0703,0;.6678,-5.8413,0;-1.2955,.3064,0;.2065,.4554,0;-1.9199,-1.0708,0;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,-5.211,0;-1.36,-1.3389,0;-.826,-1.7502,0;-3.0243,-1.7397,0;-2.4861,-1.3291,0;-1.4873,-3.5711,0;-2.4387,-7.0727,0;-1.4387,-7.0776,0;-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;1.0611,-2.7733,0;-3.1859,-6.5021,0;-2.7936,-3.3076,0;
Duplicates	ChEBI797_s0_p7_t0;ChEBI144372_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI797_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI797_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI797_s0_p7_t0.sdf