CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI802_p0 (204)

Formula C₂₁H₂₂N₂O₃

MW 350.42

InChIKey BXTHVTLKWJZGAA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.8

logP 3.3844

PSA 54.56

MR 102.999

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.31862

PM7_Total_Energy_ev -4133.64124

PM7_Electronic_Energy_ev -34008.46563

PM7_Dipole_Debye 4.02919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.983

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 359.96

PM7_COSMO_Volue_cubic_ang 414.38

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 7.983

PM7_Energy_Gap_ev 7.821

PM7_Global_Hardness_ev 3.9105

PM7_Global_Softness_ev 0.2557217747091165

PM7_Chemical_Potential_ev -4.0725

PM7_Electronigativity_ev 4.0725

PM7_Back_Donation_Energy_ev -0.977625

PM7_Electrophilicity_ev 2.120605581127733

OPENEYE_Name methyl (1~{S},16~{R},20~{S})-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,14,18-hexaene-19-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C4CC5C(=COC(C5=CN4CC3)C)C(=O)OC

Canonical_SMILES COC(=O)C1=CO[C@@H](C2=CN3[C@@H](C[C@H]12)c1[nH]c2c(c1CC3)cccc2)C

InChI 1/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3

InChI_3D 1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15+,19+/m1/s1

AuxInfo 1/0/N:20,21,1,2,3,4,14,16,15,9,10,19,5,6,18,12,11,7,17,8,13,22,23,24,26,25/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;d10;d9;s11;s6;;s14;s8s15;s11s12s15;s12;s19;;s7s8;s9s16s17;d13;s10s19;s13s21;s1;s2;s3;s4;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;2.6229,-.4976,0;.0015,1.0118,0;.8722,1.5167,0;1.748,.005,0;.8692,2.5167,0;5.2513,.0208,0;2.616,1.5228,0;4.3756,-.4912,0;3.4916,1.0248,0;1.747,1.0164,0;.8744,-.505,0;-.2485,-1.8473,0;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;.0017,3.0141,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;2.6242,-.9976,0;-.4316,1.2617,0;5.7427,.1134,0;5.4263,-.4476,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;3.9261,.7774,0;2.1806,.7675,0;1.197,-.887,0;.1351,-2.1681,0;-.5693,-2.2308,0;-.632,-1.5265,0;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;3.915,2.7887,0;

Duplicates ChEBI802_p0;ChEBI3472_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI802_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI802_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI802_p0.sdf

Formula	C₂₁H₂₂N₂O₃
MW	350.42
InChIKey	BXTHVTLKWJZGAA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.8
logP	3.3844
PSA	54.56
MR	102.999
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.31862
PM7_Total_Energy_ev	-4133.64124
PM7_Electronic_Energy_ev	-34008.46563
PM7_Dipole_Debye	4.02919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.983
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	359.96
PM7_COSMO_Volue_cubic_ang	414.38
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	7.983
PM7_Energy_Gap_ev	7.821
PM7_Global_Hardness_ev	3.9105
PM7_Global_Softness_ev	0.2557217747091165
PM7_Chemical_Potential_ev	-4.0725
PM7_Electronigativity_ev	4.0725
PM7_Back_Donation_Energy_ev	-0.977625
PM7_Electrophilicity_ev	2.120605581127733
OPENEYE_Name	methyl (1~{S},16~{R},20~{S})-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8,14,18-hexaene-19-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C4CC5C(=COC(C5=CN4CC3)C)C(=O)OC
Canonical_SMILES	COC(=O)C1=CO[C@@H](C2=CN3[C@@H](C[C@H]12)c1[nH]c2c(c1CC3)cccc2)C
InChI	1/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3
InChI_3D	1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15+,19+/m1/s1
AuxInfo	1/0/N:20,21,1,2,3,4,14,16,15,9,10,19,5,6,18,12,11,7,17,8,13,22,23,24,26,25/rA:48cCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;;d10;d9;s11;s6;;s14;s8s15;s11s12s15;s12;s19;;s7s8;s9s16s17;d13;s10s19;s13s21;s1;s2;s3;s4;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:6.962,4.052,0;6.0852,4.552,0;6.9636,3.0468,0;5.2207,4.0461,0;6.0956,2.5436,0;5.2363,1.0363,0;5.2245,3.0461,0;4.3617,1.536,0;2.6229,-.4976,0;.0015,1.0118,0;.8722,1.5167,0;1.748,.005,0;.8692,2.5167,0;5.2513,.0208,0;2.616,1.5228,0;4.3756,-.4912,0;3.4916,1.0248,0;1.747,1.0164,0;.8744,-.505,0;-.2485,-1.8473,0;-.0013,4.0141,0;4.3495,2.5413,0;3.496,.0101,0;1.7337,3.0193,0;;.0017,3.0141,0;7.3941,4.3035,0;6.0824,5.052,0;7.397,2.7975,0;4.7865,4.294,0;2.6242,-.9976,0;-.4316,1.2617,0;5.7427,.1134,0;5.4263,-.4476,0;2.2928,1.9043,0;2.9352,1.9076,0;4.6991,-.8724,0;4.0563,-.876,0;3.9261,.7774,0;2.1806,.7675,0;1.197,-.887,0;.1351,-2.1681,0;-.5693,-2.2308,0;-.632,-1.5265,0;-.5013,4.0126,0;.4987,4.0156,0;-.0028,4.5141,0;3.915,2.7887,0;
Duplicates	ChEBI802_p0;ChEBI3472_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI802_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI802_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI802_p0.sdf