CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10015_p7 (4592)

Formula C₂₁H₂₅N₂O₃

MW 353.44

InChIKey TYPMTMPLTVSOBU-BXULJDQUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 3.1146

PSA 63.6

MR 105.886

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.02741

PM7_Total_Energy_ev -4168.07028

PM7_Electronic_Energy_ev -37052.55281

PM7_Dipole_Debye 8.77293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.581

PM7_LUMO_Energy_ev -3.757

PM7_COSMO_Area_square_ang 348.17

PM7_COSMO_Volue_cubic_ang 431.23

PM7_Electron_Affinity_ev 3.757

PM7_Ionization_Energy_ev 11.581

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -7.669

PM7_Electronigativity_ev 7.669

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 7.5170706799591

OPENEYE_Name methyl (1~{S},14~{R},15~{E},17~{S},18~{S})-15-ethylidene-17-methyl-12-oxo-10-aza-17-azoniatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C(=O)CC4C(=CC)C[NH+](C(C3)C4C(=O)OC)C

Canonical_SMILES COC(=O)[C@@H]1[C@@H]2Cc3c(C(=O)C[C@H]1/C(=CC)/C[N@@H+]2C)[nH]c1c3cccc1

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

InChI_3D 1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/p+1/b12-4-/t14-,17-,19-/m0/s1

AuxInfo 1/1/N:19,20,21,11,1,2,3,4,13,14,15,10,5,16,6,7,18,9,17,8,12,22,23,24,25,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;;w10;;s6;s9;s10;s10s14;s12s16;s13s17;s11;;;s7s8;s15s18s20;d9;d12;s12s21;s1;s2;s3;s4;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:-.878,-.5857,0;;-1.8223,-.1159,0;-.0662,1.0555,0;-1.89,.9315,0;-2.7236,1.5856,0;-1.0122,1.5171,0;-2.3561,2.5805,0;-2.7971,3.5487,0;-5.7417,3.4726,0;-6.2417,4.3386,0;-2.813,3.6749,0;-3.6998,1.1491,0;-3.7856,3.9229,0;-6.273,2.5565,0;-4.6794,3.4746,0;-4.159,2.5565,0;-4.6832,1.6457,0;-7.2417,4.3387,0;-7.3844,1.0427,0;-2.2127,5.2996,0;-1.2965,2.5383,0;-5.7417,1.6461,0;-2.1135,4.2786,0;-1.875,3.3283,0;-2.9819,4.6605,0;-.8464,-1.0847,0;.448,-.2219,0;-2.2386,-.3928,0;.3493,1.3336,0;-5.9917,4.7716,0;-3.398,.7505,0;-4.0201,.7651,0;-4.1126,4.3011,0;-3.4992,4.3328,0;-6.6552,2.2342,0;-6.6561,2.8778,0;-4.795,3.961,0;-3.7765,2.2344,0;-4.7991,1.1593,0;-7.2417,3.8387,0;-7.2417,4.8387,0;-7.7417,4.3387,0;-7.212,.5733,0;-7.5568,1.512,0;-7.8537,.8702,0;-1.8932,4.915,0;-2.5323,5.6842,0;-1.8282,5.6191,0;-.9862,2.9304,0;-5.6542,1.1538,0;

Duplicates ChEBI10015_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p7.sdf

Formula	C₂₁H₂₅N₂O₃
MW	353.44
InChIKey	TYPMTMPLTVSOBU-BXULJDQUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	3.1146
PSA	63.6
MR	105.886
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.02741
PM7_Total_Energy_ev	-4168.07028
PM7_Electronic_Energy_ev	-37052.55281
PM7_Dipole_Debye	8.77293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.581
PM7_LUMO_Energy_ev	-3.757
PM7_COSMO_Area_square_ang	348.17
PM7_COSMO_Volue_cubic_ang	431.23
PM7_Electron_Affinity_ev	3.757
PM7_Ionization_Energy_ev	11.581
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-7.669
PM7_Electronigativity_ev	7.669
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	7.5170706799591
OPENEYE_Name	methyl (1~{S},14~{R},15~{E},17~{S},18~{S})-15-ethylidene-17-methyl-12-oxo-10-aza-17-azoniatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraene-18-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C(=O)CC4C(=CC)C[NH+](C(C3)C4C(=O)OC)C
Canonical_SMILES	COC(=O)[C@@H]1[C@@H]2Cc3c(C(=O)C[C@H]1/C(=CC)/C[N@@H+]2C)[nH]c1c3cccc1
InChI	1/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/p+1/fC21H25N2O3/h23H/q+1
InChI_3D	1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/p+1/b12-4-/t14-,17-,19-/m0/s1
AuxInfo	1/1/N:19,20,21,11,1,2,3,4,13,14,15,10,5,16,6,7,18,9,17,8,12,22,23,24,25,26/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s8;;w10;;s6;s9;s10;s10s14;s12s16;s13s17;s11;;;s7s8;s15s18s20;d9;d12;s12s21;s1;s2;s3;s4;s11;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:-.878,-.5857,0;;-1.8223,-.1159,0;-.0662,1.0555,0;-1.89,.9315,0;-2.7236,1.5856,0;-1.0122,1.5171,0;-2.3561,2.5805,0;-2.7971,3.5487,0;-5.7417,3.4726,0;-6.2417,4.3386,0;-2.813,3.6749,0;-3.6998,1.1491,0;-3.7856,3.9229,0;-6.273,2.5565,0;-4.6794,3.4746,0;-4.159,2.5565,0;-4.6832,1.6457,0;-7.2417,4.3387,0;-7.3844,1.0427,0;-2.2127,5.2996,0;-1.2965,2.5383,0;-5.7417,1.6461,0;-2.1135,4.2786,0;-1.875,3.3283,0;-2.9819,4.6605,0;-.8464,-1.0847,0;.448,-.2219,0;-2.2386,-.3928,0;.3493,1.3336,0;-5.9917,4.7716,0;-3.398,.7505,0;-4.0201,.7651,0;-4.1126,4.3011,0;-3.4992,4.3328,0;-6.6552,2.2342,0;-6.6561,2.8778,0;-4.795,3.961,0;-3.7765,2.2344,0;-4.7991,1.1593,0;-7.2417,3.8387,0;-7.2417,4.8387,0;-7.7417,4.3387,0;-7.212,.5733,0;-7.5568,1.512,0;-7.8537,.8702,0;-1.8932,4.915,0;-2.5323,5.6842,0;-1.8282,5.6191,0;-.9862,2.9304,0;-5.6542,1.1538,0;
Duplicates	ChEBI10015_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p7.sdf