CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31309_m2_p7 (9293)

Formula C₂₁H₂₆BrN₂O₃

MW 434.35

InChIKey WYIJGAVIVKPUGJ-KRNDMNLXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.8671

PSA 55.9

MR 112.403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.05545

PM7_Total_Energy_ev -4404.72423

PM7_Electronic_Energy_ev -40818.99797

PM7_Dipole_Debye 17.23218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.347

PM7_LUMO_Energy_ev -3.615

PM7_COSMO_Area_square_ang 367.7

PM7_COSMO_Volue_cubic_ang 461.55

PM7_Electron_Affinity_ev 3.615

PM7_Ionization_Energy_ev 11.347

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -7.481

PM7_Electronigativity_ev 7.481

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 7.238148085876875

OPENEYE_Name methyl (11~{R},15~{S},17~{S},19~{S})-4-bromo-15-ethyl-17-hydroxy-1-aza-11-azoniapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate

SMILES c1cc(cc2c1c3c4n2C(CC5(C4[NH+](CC3)CCC5)CC)(C(=O)OC)O)Br

Canonical_SMILES COC(=O)[C@@]1(O)C[C@]2(CC)CCC[N@H+]3[C@@H]2c2n1c1cc(Br)ccc1c2CC3

InChI 1/C21H25BrN2O3/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3/p+1/fC21H26BrN2O3/h23H/q+1

InChI_3D 1S/C21H25BrN2O3/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3/p+1/t18-,20+,21+/m1/s1

AuxInfo 1/1/N:19,20,21,11,2,1,10,12,15,14,3,13,7,4,5,6,8,16,9,18,17,27,23,22,24,25,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;;s5;;s11;;s10;s11;s8;s9s13;s12s13s16;;;s18s19;s6s8s17;s14s15s16;d9;s17;s9s20;s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s25;s23;/rC:.872,.5011,0;;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;.0017,-1.0099,0;3.4747,-.0007,0;3.7012,-2.2743,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;5.216,-1.0066,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;4.3446,-1.5087,0;5.2134,.0006,0;7.5918,-1.3799,0;3.3992,-3.9798,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;2.7166,-2.0999,0;5.4684,-2.8502,0;4.0426,-3.2142,0;-.8633,-1.5117,0;.873,1.0011,0;-.433,.2501,0;.8715,-2.0089,0;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;5.7083,-.9191,0;5.3871,-1.4764,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.3408,-1.8124,0;7.8428,-.9475,0;8.0242,-1.6309,0;3.782,-4.3015,0;3.0164,-3.6581,0;3.0775,-4.3626,0;6.4759,-1.3103,0;6.9779,-.4455,0;5.297,-3.3199,0;4.7865,1.259,0;

Duplicates ChEBI31309_m2_p7;ChEBI135701_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31309_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31309_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31309_m2_p7.sdf

Formula	C₂₁H₂₆BrN₂O₃
MW	434.35
InChIKey	WYIJGAVIVKPUGJ-KRNDMNLXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.8671
PSA	55.9
MR	112.403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.05545
PM7_Total_Energy_ev	-4404.72423
PM7_Electronic_Energy_ev	-40818.99797
PM7_Dipole_Debye	17.23218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.347
PM7_LUMO_Energy_ev	-3.615
PM7_COSMO_Area_square_ang	367.7
PM7_COSMO_Volue_cubic_ang	461.55
PM7_Electron_Affinity_ev	3.615
PM7_Ionization_Energy_ev	11.347
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-7.481
PM7_Electronigativity_ev	7.481
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	7.238148085876875
OPENEYE_Name	methyl (11~{R},15~{S},17~{S},19~{S})-4-bromo-15-ethyl-17-hydroxy-1-aza-11-azoniapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2(7),3,5,8(18)-tetraene-17-carboxylate
SMILES	c1cc(cc2c1c3c4n2C(CC5(C4[NH+](CC3)CCC5)CC)(C(=O)OC)O)Br
Canonical_SMILES	COC(=O)[C@@]1(O)C[C@]2(CC)CCC[N@H+]3[C@@H]2c2n1c1cc(Br)ccc1c2CC3
InChI	1/C21H25BrN2O3/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3/p+1/fC21H26BrN2O3/h23H/q+1
InChI_3D	1S/C21H25BrN2O3/c1-3-20-8-4-9-23-10-7-15-14-6-5-13(22)11-16(14)24(17(15)18(20)23)21(26,12-20)19(25)27-2/h5-6,11,18,26H,3-4,7-10,12H2,1-2H3/p+1/t18-,20+,21+/m1/s1
AuxInfo	1/1/N:19,20,21,11,2,1,10,12,15,14,3,13,7,4,5,6,8,16,9,18,17,27,23,22,24,25,26/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNN+OOOBrHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;s3d4;s2d3;d5;;s5;;s11;;s10;s11;s8;s9s13;s12s13s16;;;s18s19;s6s8s17;s14s15s16;d9;s17;s9s20;s7;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s25;s23;/rC:.872,.5011,0;;.8708,-1.5089,0;1.7404,-.0024,0;2.6024,.5091,0;1.7372,-1.0084,0;.0017,-1.0099,0;3.4747,-.0007,0;3.7012,-2.2743,0;2.6044,1.5141,0;6.0916,1.5023,0;6.0872,.4967,0;5.216,-1.0066,0;3.4759,2.0175,0;5.2222,2.0116,0;4.3496,.5044,0;4.3446,-1.5087,0;5.2134,.0006,0;7.5918,-1.3799,0;3.3992,-3.9798,0;6.7269,-.8779,0;3.4756,-1.0062,0;4.354,1.5099,0;2.7166,-2.0999,0;5.4684,-2.8502,0;4.0426,-3.2142,0;-.8633,-1.5117,0;.873,1.0011,0;-.433,.2501,0;.8715,-2.0089,0;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;5.7083,-.9191,0;5.3871,-1.4764,0;3.1545,2.4005,0;3.7974,2.4004,0;4.9015,2.3952,0;5.5452,2.3933,0;3.9171,.7554,0;7.3408,-1.8124,0;7.8428,-.9475,0;8.0242,-1.6309,0;3.782,-4.3015,0;3.0164,-3.6581,0;3.0775,-4.3626,0;6.4759,-1.3103,0;6.9779,-.4455,0;5.297,-3.3199,0;4.7865,1.259,0;
Duplicates	ChEBI31309_m2_p7;ChEBI135701_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31309_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31309_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31309_m2_p7.sdf