CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2887_p7 (888)

Formula C₂₂H₂₇N₂O₃

MW 367.47

InChIKey XGYZDZNXCXHGBV-WCFGLHCRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.3338

PSA 51.05

MR 109.78

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.98418

PM7_Total_Energy_ev -4318.36514

PM7_Electronic_Energy_ev -41323.56718

PM7_Dipole_Debye 11.77062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.541

PM7_LUMO_Energy_ev -3.335

PM7_COSMO_Area_square_ang 335.75

PM7_COSMO_Volue_cubic_ang 437.14

PM7_Electron_Affinity_ev 3.335

PM7_Ionization_Energy_ev 11.541

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -7.438

PM7_Electronigativity_ev 7.438

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 6.741877163051425

OPENEYE_Name methyl (1~{R},9~{R},12~{S},16~{R},18~{R},21~{S})-2-formyl-2-aza-12-azoniahexacyclo[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)C34CC[NH+]5C3C6(CCC5)CCC4(N2C=O)C(C6)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1C[C@@]23CCC[N@@H+]4[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/p+1/fC22H27N2O3/h23H/q+1

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/p+1/t16-,19-,20+,21+,22+/m0/s1

AuxInfo 1/1/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/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.6207,-1.2284,0;

Duplicates ChEBI2887_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p7.sdf

Formula	C₂₂H₂₇N₂O₃
MW	367.47
InChIKey	XGYZDZNXCXHGBV-WCFGLHCRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.3338
PSA	51.05
MR	109.78
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.98418
PM7_Total_Energy_ev	-4318.36514
PM7_Electronic_Energy_ev	-41323.56718
PM7_Dipole_Debye	11.77062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.541
PM7_LUMO_Energy_ev	-3.335
PM7_COSMO_Area_square_ang	335.75
PM7_COSMO_Volue_cubic_ang	437.14
PM7_Electron_Affinity_ev	3.335
PM7_Ionization_Energy_ev	11.541
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-7.438
PM7_Electronigativity_ev	7.438
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	6.741877163051425
OPENEYE_Name	methyl (1~{R},9~{R},12~{S},16~{R},18~{R},21~{S})-2-formyl-2-aza-12-azoniahexacyclo[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)C34CC[NH+]5C3C6(CCC5)CCC4(N2C=O)C(C6)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1C[C@@]23CCC[N@@H+]4[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/p+1/fC22H27N2O3/h23H/q+1
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/p+1/t16-,19-,20+,21+,22+/m0/s1
AuxInfo	1/1/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/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;3.6207,-1.2284,0;
Duplicates	ChEBI2887_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2887_p7.sdf