CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2787_p0 (826)

Formula C₂₁H₂₄N₂O₂

MW 336.43

InChIKey OZDNDGXASTWERN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.6961

PSA 34.47

MR 103.014

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.90176

PM7_Total_Energy_ev -3865.54674

PM7_Electronic_Energy_ev -33988.02002

PM7_Dipole_Debye 0.86906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.11

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 337.62

PM7_COSMO_Volue_cubic_ang 403.9

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 8.11

PM7_Energy_Gap_ev 7.683

PM7_Global_Hardness_ev 3.8415

PM7_Global_Softness_ev 0.2603149811271639

PM7_Chemical_Potential_ev -4.2685

PM7_Electronigativity_ev 4.2685

PM7_Back_Donation_Energy_ev -0.960375

PM7_Electrophilicity_ev 2.371481485096967

OPENEYE_Name methyl (11~{R},15~{S},19~{S})-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate

SMILES c1ccc2c(c1)c3c4n2C(=CC5(C4N(CC3)CCC5)CC)C(=O)OC

Canonical_SMILES COC(=O)C1=C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3

InChI 1/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3

InChI_3D 1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1

AuxInfo 1/0/N:19,20,21,1,2,13,3,4,12,14,16,15,9,5,6,7,10,8,17,11,18,23,22,24,25/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s10;s6;;s13;s12;s13;s8;s9s14s17;;;s18s19;s7s8s10;s15s16s17;d11;s11s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;5.216,-1.0066,0;4.3446,-1.5087,0;4.3438,-2.5087,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;5.2134,.0006,0;7.5918,-1.3799,0;5.2087,-4.0094,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;3.4774,-3.008,0;5.2095,-3.0094,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;5.6492,-1.2562,0;2.1119,1.4279,0;2.4336,1.984,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;5.7087,-4.0097,0;4.7087,-4.009,0;5.2083,-4.5094,0;6.9779,-.4455,0;6.4759,-1.3103,0;

Duplicates ChEBI2787_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p0.sdf

Formula	C₂₁H₂₄N₂O₂
MW	336.43
InChIKey	OZDNDGXASTWERN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.6961
PSA	34.47
MR	103.014
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.90176
PM7_Total_Energy_ev	-3865.54674
PM7_Electronic_Energy_ev	-33988.02002
PM7_Dipole_Debye	0.86906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.11
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	337.62
PM7_COSMO_Volue_cubic_ang	403.9
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	8.11
PM7_Energy_Gap_ev	7.683
PM7_Global_Hardness_ev	3.8415
PM7_Global_Softness_ev	0.2603149811271639
PM7_Chemical_Potential_ev	-4.2685
PM7_Electronigativity_ev	4.2685
PM7_Back_Donation_Energy_ev	-0.960375
PM7_Electrophilicity_ev	2.371481485096967
OPENEYE_Name	methyl (11~{R},15~{S},19~{S})-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
SMILES	c1ccc2c(c1)c3c4n2C(=CC5(C4N(CC3)CCC5)CC)C(=O)OC
Canonical_SMILES	COC(=O)C1=C[C@]2(CC)CCCN3[C@@H]2c2n1c1ccccc1c2CC3
InChI	1/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3
InChI_3D	1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+/m1/s1
AuxInfo	1/0/N:19,20,21,1,2,13,3,4,12,14,16,15,9,5,6,7,10,8,17,11,18,23,22,24,25/rA:49cCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s10;s6;;s13;s12;s13;s8;s9s14s17;;;s18s19;s7s8s10;s15s16s17;d11;s11s20;s1;s2;s3;s4;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;.0017,-1.0099,0;.872,.5011,0;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;3.4747,-.0007,0;5.216,-1.0066,0;4.3446,-1.5087,0;4.3438,-2.5087,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;5.2134,.0006,0;7.5918,-1.3799,0;5.2087,-4.0094,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;3.4774,-3.008,0;5.2095,-3.0094,0;-.433,.2501,0;-.4308,-1.2608,0;.873,1.0011,0;.8715,-2.0089,0;5.6492,-1.2562,0;2.1119,1.4279,0;2.4336,1.984,0;6.2653,1.9712,0;6.5836,1.413,0;6.5801,.5809,0;6.2553,.0258,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.8428,-.9475,0;7.3408,-1.8124,0;8.0242,-1.6309,0;5.7087,-4.0097,0;4.7087,-4.009,0;5.2083,-4.5094,0;6.9779,-.4455,0;6.4759,-1.3103,0;
Duplicates	ChEBI2787_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2787_p0.sdf