CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2887_p0 (887)

Formula C₂₂H₂₆N₂O₃

MW 366.46

InChIKey XGYZDZNXCXHGBV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.1196

PSA 49.85

MR 108.817

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.92212

PM7_Total_Energy_ev -4311.00539

PM7_Electronic_Energy_ev -40837.95962

PM7_Dipole_Debye 4.1834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 337.37

PM7_COSMO_Volue_cubic_ang 435.63

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.222

PM7_Electronigativity_ev 4.222

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.129663560334528

OPENEYE_Name methyl (1~{R},9~{R},12~{S},16~{R},18~{R},21~{S})-2-formyl-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene-18-carboxylate

SMILES c1ccc2c(c1)C34CCN5C3C6(CCC5)CCC4(N2C=O)C(C6)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1C[C@@]23CCCN4[C@@H]3[C@@]3([C@]1(CC2)N(C=O)c1c3cccc1)CC4

InChI 1/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3

InChI_3D 1S/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3/t16-,19-,20+,21+,22+/m0/s1

AuxInfo 1/0/N:22,1,2,9,3,4,10,11,12,13,15,16,14,7,5,17,6,8,18,20,19,21,24,23,25,26,27/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;;;s9;s13;s8s14;;s5s13s18;s10s11s14s18;s12s17s19;;s6s7s21;s15s16s18;d7;d8;s8s22;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s22;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;.845,2.0617,0;-1.0947,-.8339,0;5.1143,.3273,0;4.3052,.9151,0;2.5827,1.0962,0;1.6691,.6894,0;2.7872,-2.025,0;.5465,-1.7064,0;5.0097,-.6672,0;3.7872,-2.025,0;.6511,-.7118,0;3.2872,-.4862,0;2.4781,-1.0739,0;3.3917,.5084,0;1.5646,-.3051,0;-2.5306,-1.8025,0;1.8736,.646,0;4.0962,-1.0739,0;-.1495,1.9572,0;-1.6539,-.0049,0;-1.5331,-1.7327,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;1.0484,2.5185,0;5.3334,.7767,0;5.5949,.1895,0;4.0256,1.3296,0;4.6649,1.2624,0;2.3031,1.5107,0;2.9423,1.4435,0;1.1703,.6545,0;1.5482,1.1746,0;2.8394,-2.5223,0;2.2981,-2.1289,0;.3273,-2.1558,0;.0659,-1.5685,0;5.5085,-.6323,0;5.1307,-1.1523,0;4.2762,-2.1289,0;3.7349,-2.5223,0;.5301,-.2267,0;3.7627,-.3316,0;-2.4957,-2.3012,0;-2.5655,-1.3037,0;-3.0294,-1.8373,0;

Duplicates ChEBI2887_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p0.sdf

Formula	C₂₂H₂₆N₂O₃
MW	366.46
InChIKey	XGYZDZNXCXHGBV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.1196
PSA	49.85
MR	108.817
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.92212
PM7_Total_Energy_ev	-4311.00539
PM7_Electronic_Energy_ev	-40837.95962
PM7_Dipole_Debye	4.1834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	337.37
PM7_COSMO_Volue_cubic_ang	435.63
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.222
PM7_Electronigativity_ev	4.222
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.129663560334528
OPENEYE_Name	methyl (1~{R},9~{R},12~{S},16~{R},18~{R},21~{S})-2-formyl-2,12-diazahexacyclo[14.2.2.1^{9,12}.0^{1,9}.0^{3,8}.0^{16,21}]henicosa-3,5,7-triene-18-carboxylate
SMILES	c1ccc2c(c1)C34CCN5C3C6(CCC5)CCC4(N2C=O)C(C6)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1C[C@@]23CCCN4[C@@H]3[C@@]3([C@]1(CC2)N(C=O)c1c3cccc1)CC4
InChI	1/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3
InChI_3D	1S/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3/t16-,19-,20+,21+,22+/m0/s1
AuxInfo	1/0/N:22,1,2,9,3,4,10,11,12,13,15,16,14,7,5,17,6,8,18,20,19,21,24,23,25,26,27/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;;s11;;;s9;s13;s8s14;;s5s13s18;s10s11s14s18;s12s17s19;;s6s7s21;s15s16s18;d7;d8;s8s22;s1;s2;s3;s4;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s22;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;.845,2.0617,0;-1.0947,-.8339,0;5.1143,.3273,0;4.3052,.9151,0;2.5827,1.0962,0;1.6691,.6894,0;2.7872,-2.025,0;.5465,-1.7064,0;5.0097,-.6672,0;3.7872,-2.025,0;.6511,-.7118,0;3.2872,-.4862,0;2.4781,-1.0739,0;3.3917,.5084,0;1.5646,-.3051,0;-2.5306,-1.8025,0;1.8736,.646,0;4.0962,-1.0739,0;-.1495,1.9572,0;-1.6539,-.0049,0;-1.5331,-1.7327,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;1.0484,2.5185,0;5.3334,.7767,0;5.5949,.1895,0;4.0256,1.3296,0;4.6649,1.2624,0;2.3031,1.5107,0;2.9423,1.4435,0;1.1703,.6545,0;1.5482,1.1746,0;2.8394,-2.5223,0;2.2981,-2.1289,0;.3273,-2.1558,0;.0659,-1.5685,0;5.5085,-.6323,0;5.1307,-1.1523,0;4.2762,-2.1289,0;3.7349,-2.5223,0;.5301,-.2267,0;3.7627,-.3316,0;-2.4957,-2.3012,0;-2.5655,-1.3037,0;-3.0294,-1.8373,0;
Duplicates	ChEBI2887_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p0.sdf