CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13677_s0_p7 (11456)

Formula C₁₅H₂₁N₃O₅

MW 323.35

InChIKey SHHKQEUPHAENFK-RGMYJVDFNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.36

logP 0.4123

PSA 104.57

MR 88.3428

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 285.39627

PM7_Total_Energy_ev -4140.88619

PM7_Electronic_Energy_ev -32218.91

PM7_Dipole_Debye 9.05816

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.562

PM7_LUMO_Energy_ev -9.158

PM7_COSMO_Area_square_ang 325.34

PM7_COSMO_Volue_cubic_ang 379.75

PM7_Electron_Affinity_ev 9.158

PM7_Ionization_Energy_ev 15.562

PM7_Energy_Gap_ev 6.404

PM7_Global_Hardness_ev 3.202

PM7_Global_Softness_ev 0.3123048094940662

PM7_Chemical_Potential_ev -12.36

PM7_Electronigativity_ev 12.36

PM7_Back_Donation_Energy_ev -0.8005

PM7_Electrophilicity_ev 23.85534041224235

OPENEYE_Name [(2~{S})-2-[2,5-bis(aziridin-1-ium-1-yl)-4-methyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl]-2-methoxy-ethyl] carbamate

SMILES C1(=C(C(=O)C(=C(C1=O)[NH+]2CC2)C(COC(=O)N)OC)[NH+]3CC3)C

Canonical_SMILES CO[C@@H](C1=C([NH+]2CC2)C(=O)C(=C(C1=O)[NH+]1CC1)C)COC(=O)N

InChI 1/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)/p+2/fC15H21N3O5/h17-18H,16H2/q+2

InChI_3D 1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)/p+2/t9-/m1/s1

AuxInfo 1/1/N:12,13,8,9,10,11,14,1,15,2,3,4,5,6,7,18,16,17,19,20,21,23,22/E:(3,4)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCN+N+NOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;s8;;s10;s1;;;s2s14;s3s8s9;s4s10s11;s7;d5;d6;d7;s7s14;s13s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s18;s16;s17;/rC:-.0892,2.5002,0;-1.9741,1.8164,0;-.2663,1.5107,0;-1.797,2.8059,0;-.8554,3.1428,0;-1.2097,1.1638,0;-5.6841,-.4305,0;;1,0,0;-2.6292,4.8022,0;-3.6292,4.8066,0;.8509,2.8411,0;-2.9483,-.6561,0;-4.5635,.8902,0;-3.6219,1.227,0;.5,.8682,0;-3.133,3.9362,0;-6.6257,-.7673,0;-.6792,4.1271,0;-1.3859,.1794,0;-4.9217,-1.0775,0;-5.505,.5534,0;-3.2851,.2854,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.5404,5.2942,0;-2.16,4.6294,0;-4.0999,4.638,0;-3.7137,5.2994,0;1.0214,2.3711,0;1.321,3.0116,0;.6804,3.3112,0;-2.4775,-.4877,0;-3.4191,-.8246,0;-2.7799,-1.1269,0;-4.3951,.4194,0;-4.7319,1.361,0;-3.7903,1.6978,0;-6.7153,-1.2592,0;-7.0069,-.4438,0;.8831,1.1895,0;-3.5176,3.6166,0;

Duplicates DB13677_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p7.sdf

Formula	C₁₅H₂₁N₃O₅
MW	323.35
InChIKey	SHHKQEUPHAENFK-RGMYJVDFNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.36
logP	0.4123
PSA	104.57
MR	88.3428
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	285.39627
PM7_Total_Energy_ev	-4140.88619
PM7_Electronic_Energy_ev	-32218.91
PM7_Dipole_Debye	9.05816
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.562
PM7_LUMO_Energy_ev	-9.158
PM7_COSMO_Area_square_ang	325.34
PM7_COSMO_Volue_cubic_ang	379.75
PM7_Electron_Affinity_ev	9.158
PM7_Ionization_Energy_ev	15.562
PM7_Energy_Gap_ev	6.404
PM7_Global_Hardness_ev	3.202
PM7_Global_Softness_ev	0.3123048094940662
PM7_Chemical_Potential_ev	-12.36
PM7_Electronigativity_ev	12.36
PM7_Back_Donation_Energy_ev	-0.8005
PM7_Electrophilicity_ev	23.85534041224235
OPENEYE_Name	[(2~{S})-2-[2,5-bis(aziridin-1-ium-1-yl)-4-methyl-3,6-dioxo-cyclohexa-1,4-dien-1-yl]-2-methoxy-ethyl] carbamate
SMILES	C1(=C(C(=O)C(=C(C1=O)[NH+]2CC2)C(COC(=O)N)OC)[NH+]3CC3)C
Canonical_SMILES	CO[C@@H](C1=C([NH+]2CC2)C(=O)C(=C(C1=O)[NH+]1CC1)C)COC(=O)N
InChI	1/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)/p+2/fC15H21N3O5/h17-18H,16H2/q+2
InChI_3D	1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)/p+2/t9-/m1/s1
AuxInfo	1/1/N:12,13,8,9,10,11,14,1,15,2,3,4,5,6,7,18,16,17,19,20,21,23,22/E:(3,4)(5,6)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCN+N+NOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;s8;;s10;s1;;;s2s14;s3s8s9;s4s10s11;s7;d5;d6;d7;s7s14;s13s15;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s18;s18;s16;s17;/rC:-.0892,2.5002,0;-1.9741,1.8164,0;-.2663,1.5107,0;-1.797,2.8059,0;-.8554,3.1428,0;-1.2097,1.1638,0;-5.6841,-.4305,0;;1,0,0;-2.6292,4.8022,0;-3.6292,4.8066,0;.8509,2.8411,0;-2.9483,-.6561,0;-4.5635,.8902,0;-3.6219,1.227,0;.5,.8682,0;-3.133,3.9362,0;-6.6257,-.7673,0;-.6792,4.1271,0;-1.3859,.1794,0;-4.9217,-1.0775,0;-5.505,.5534,0;-3.2851,.2854,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-2.5404,5.2942,0;-2.16,4.6294,0;-4.0999,4.638,0;-3.7137,5.2994,0;1.0214,2.3711,0;1.321,3.0116,0;.6804,3.3112,0;-2.4775,-.4877,0;-3.4191,-.8246,0;-2.7799,-1.1269,0;-4.3951,.4194,0;-4.7319,1.361,0;-3.7903,1.6978,0;-6.7153,-1.2592,0;-7.0069,-.4438,0;.8831,1.1895,0;-3.5176,3.6166,0;
Duplicates	DB13677_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p7.sdf