CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9260_p7 (4196)

Formula C₂₁H₂₇N₂O₃

MW 355.46

InChIKey MBXJCHZRHROMQA-PXOOEVFQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.5474

PSA 66.76

MR 106.509

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 78.3279

PM7_Total_Energy_ev -4194.55255

PM7_Electronic_Energy_ev -38372.54183

PM7_Dipole_Debye 12.34908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.851

PM7_LUMO_Energy_ev -3.399

PM7_COSMO_Area_square_ang 346.31

PM7_COSMO_Volue_cubic_ang 435.1

PM7_Electron_Affinity_ev 3.399

PM7_Ionization_Energy_ev 10.851

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -7.125

PM7_Electronigativity_ev 7.125

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 6.812349033816425

OPENEYE_Name methyl (1~{S},2~{S},14~{S},16~{E})-16-ethylidene-2-(hydroxymethyl)-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraene-2-carboxylate

SMILES c1ccc2c(c1)c3c([nH]2)C(C4C(=CC)C[NH+](CC3)CC4)(C(=O)OC)CO

Canonical_SMILES C/C=C1/C[N@@H+]2CCc3c([C@@]([C@H]1CC2)(CO)C(=O)OC)[nH]c1c3cccc1

InChI 1/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/p+1/fC21H27N2O3/h23H/q+1

InChI_3D 1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/p+1/b14-3-/t17-,21-/m0/s1

AuxInfo 1/1/N:19,20,10,1,2,3,4,12,14,15,16,13,21,9,5,6,17,7,8,11,18,22,23,25,24,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;;s6;s9;;s12;s14;s9s14;s8s11s17;s10;;s18;s7s8;s13s15s16;d11;s21;s11s20;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;5.1086,2.2451,0;6.5594,3.2237,0;1.7764,3.6204,0;3.0373,.2449,0;5.3505,1.2748,0;6.4326,-.7287,0;3.9986,-.0307,0;5.8734,.1004,0;4.2996,2.8329,0;3.302,2.7631,0;7.4582,2.7853,0;.893,5.1102,0;3.6858,4.4705,0;1.6691,2.4752,0;4.9121,.376,0;.9162,3.1104,0;3.905,5.4462,0;1.7648,4.6204,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;6.5245,3.7225,0;3.0432,-.2551,0;2.56,.0959,0;5.7806,1.5298,0;5.7182,.9359,0;6.7495,-.3419,0;6.894,-.9214,0;4.3244,-.41,0;3.7287,-.4517,0;5.8676,.6003,0;6.3507,.2493,0;4.1618,2.3522,0;7.6774,3.2347,0;7.239,2.3359,0;7.9076,2.5661,0;1.1379,5.5461,0;.648,4.6744,0;.4571,5.3552,0;3.1979,4.5802,0;4.1736,4.3609,0;1.5652,2.9643,0;3.5374,5.7851,0;4.5648,.7357,0;

Duplicates ChEBI9260_p7;ChEBI142656_p7;ChEBI142674

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9260_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9260_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9260_p7.sdf

Formula	C₂₁H₂₇N₂O₃
MW	355.46
InChIKey	MBXJCHZRHROMQA-PXOOEVFQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.5474
PSA	66.76
MR	106.509
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	78.3279
PM7_Total_Energy_ev	-4194.55255
PM7_Electronic_Energy_ev	-38372.54183
PM7_Dipole_Debye	12.34908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.851
PM7_LUMO_Energy_ev	-3.399
PM7_COSMO_Area_square_ang	346.31
PM7_COSMO_Volue_cubic_ang	435.1
PM7_Electron_Affinity_ev	3.399
PM7_Ionization_Energy_ev	10.851
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-7.125
PM7_Electronigativity_ev	7.125
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	6.812349033816425
OPENEYE_Name	methyl (1~{S},2~{S},14~{S},16~{E})-16-ethylidene-2-(hydroxymethyl)-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILES	c1ccc2c(c1)c3c([nH]2)C(C4C(=CC)C[NH+](CC3)CC4)(C(=O)OC)CO
Canonical_SMILES	C/C=C1/C[N@@H+]2CCc3c([C@@]([C@H]1CC2)(CO)C(=O)OC)[nH]c1c3cccc1
InChI	1/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/p+1/fC21H27N2O3/h23H/q+1
InChI_3D	1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/p+1/b14-3-/t17-,21-/m0/s1
AuxInfo	1/1/N:19,20,10,1,2,3,4,12,14,15,16,13,21,9,5,6,17,7,8,11,18,22,23,25,24,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;w9;;s6;s9;;s12;s14;s9s14;s8s11s17;s10;;s18;s7s8;s13s15s16;d11;s21;s11s20;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s22;s25;s23;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;2.4781,1.0739,0;1,1.7321,0;2.5827,2.0685,0;5.1086,2.2451,0;6.5594,3.2237,0;1.7764,3.6204,0;3.0373,.2449,0;5.3505,1.2748,0;6.4326,-.7287,0;3.9986,-.0307,0;5.8734,.1004,0;4.2996,2.8329,0;3.302,2.7631,0;7.4582,2.7853,0;.893,5.1102,0;3.6858,4.4705,0;1.6691,2.4752,0;4.9121,.376,0;.9162,3.1104,0;3.905,5.4462,0;1.7648,4.6204,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;-.25,2.1651,0;6.5245,3.7225,0;3.0432,-.2551,0;2.56,.0959,0;5.7806,1.5298,0;5.7182,.9359,0;6.7495,-.3419,0;6.894,-.9214,0;4.3244,-.41,0;3.7287,-.4517,0;5.8676,.6003,0;6.3507,.2493,0;4.1618,2.3522,0;7.6774,3.2347,0;7.239,2.3359,0;7.9076,2.5661,0;1.1379,5.5461,0;.648,4.6744,0;.4571,5.3552,0;3.1979,4.5802,0;4.1736,4.3609,0;1.5652,2.9643,0;3.5374,5.7851,0;4.5648,.7357,0;
Duplicates	ChEBI9260_p7;ChEBI142656_p7;ChEBI142674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9260_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9260_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9260_p7.sdf