CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10015_p0 (4591)

Formula C₂₁H₂₄N₂O₃

MW 352.43

InChIKey TYPMTMPLTVSOBU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.64

logP 2.9004

PSA 62.4

MR 104.923

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.09531

PM7_Total_Energy_ev -4160.5115

PM7_Electronic_Energy_ev -36418.18625

PM7_Dipole_Debye 4.07472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 346.18

PM7_COSMO_Volue_cubic_ang 426.66

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.3465

PM7_Electronigativity_ev 4.3465

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 2.4044880043273515

OPENEYE_Name methyl (1~{S},14~{R},15~{E},17~{S},18~{S})-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[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)CN(C(C3)C4C(=O)OC)C

Canonical_SMILES COC(=O)[C@@H]1[C@@H]2Cc3c(C(=O)C[C@H]1/C(=CC)/CN2C)[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

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/b12-4-/t14-,17-,19-/m0/s1

AuxInfo 1/0/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/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.2398,.779,0;-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;-5.8063,.5299,0;-6.6734,1.0281,0;-6.4889,.3455,0;-1.8932,4.915,0;-2.5323,5.6842,0;-1.8282,5.6191,0;-.9862,2.9304,0;

Duplicates ChEBI10015_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p0.sdf

Formula	C₂₁H₂₄N₂O₃
MW	352.43
InChIKey	TYPMTMPLTVSOBU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.64
logP	2.9004
PSA	62.4
MR	104.923
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.09531
PM7_Total_Energy_ev	-4160.5115
PM7_Electronic_Energy_ev	-36418.18625
PM7_Dipole_Debye	4.07472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	346.18
PM7_COSMO_Volue_cubic_ang	426.66
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.3465
PM7_Electronigativity_ev	4.3465
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	2.4044880043273515
OPENEYE_Name	methyl (1~{S},14~{R},15~{E},17~{S},18~{S})-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[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)CN(C(C3)C4C(=O)OC)C
Canonical_SMILES	COC(=O)[C@@H]1[C@@H]2Cc3c(C(=O)C[C@H]1/C(=CC)/CN2C)[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
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/b12-4-/t14-,17-,19-/m0/s1
AuxInfo	1/0/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/rA:50cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.2398,.779,0;-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;-5.8063,.5299,0;-6.6734,1.0281,0;-6.4889,.3455,0;-1.8932,4.915,0;-2.5323,5.6842,0;-1.8282,5.6191,0;-.9862,2.9304,0;
Duplicates	ChEBI10015_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10015_p0.sdf