CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13677_s0_p0 (11455)

Formula C₁₅H₁₉N₃O₅

MW 321.33

InChIKey SHHKQEUPHAENFK-ZHLVXTBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.36

logP -0.0161

PSA 101.71

MR 86.4174

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.70642

PM7_Total_Energy_ev -4130.13628

PM7_Electronic_Energy_ev -31018.19015

PM7_Dipole_Debye 4.14073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.446

PM7_LUMO_Energy_ev -1.794

PM7_COSMO_Area_square_ang 329.64

PM7_COSMO_Volue_cubic_ang 378.69

PM7_Electron_Affinity_ev 1.794

PM7_Ionization_Energy_ev 9.446

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -5.62

PM7_Electronigativity_ev 5.62

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 4.127600627286983

OPENEYE_Name [(2~{S})-2-[2,5-bis(aziridin-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)N2CC2)C(COC(=O)N)OC)N3CC3)C

Canonical_SMILES CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)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)/f/h16H2

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)/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:42cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/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;/rC:1.372,2.3682,0;-.3631,3.3733,0;.5,1.8682,0;.5089,3.8733,0;1.3721,3.3683,0;-.372,2.3682,0;-3.8836,2.537,0;;1,0,0;1.0172,5.7393,0;.0172,5.7437,0;2.2373,1.8669,0;-3.5995,5.2674,0;-2.3785,3.3942,0;-1.8734,4.2572,0;.5,.8682,0;.5133,4.8733,0;-4.3887,1.674,0;2.2396,3.8657,0;-1.2395,1.8708,0;-4.3785,3.406,0;-2.8836,2.5311,0;-2.7365,4.7623,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.106,6.2314,0;1.4864,5.5666,0;-.4535,5.5751,0;-.0673,6.2365,0;2.4879,2.2996,0;2.6699,1.6163,0;1.9866,1.4343,0;-3.347,5.699,0;-3.8521,4.8359,0;-4.0311,5.52,0;-2.81,3.6467,0;-1.947,3.1416,0;-1.6209,4.6888,0;-4.8887,1.6769,0;-4.1413,1.2395,0;

Duplicates DB13677_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p0.sdf

Formula	C₁₅H₁₉N₃O₅
MW	321.33
InChIKey	SHHKQEUPHAENFK-ZHLVXTBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.36
logP	-0.0161
PSA	101.71
MR	86.4174
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.70642
PM7_Total_Energy_ev	-4130.13628
PM7_Electronic_Energy_ev	-31018.19015
PM7_Dipole_Debye	4.14073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.446
PM7_LUMO_Energy_ev	-1.794
PM7_COSMO_Area_square_ang	329.64
PM7_COSMO_Volue_cubic_ang	378.69
PM7_Electron_Affinity_ev	1.794
PM7_Ionization_Energy_ev	9.446
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-5.62
PM7_Electronigativity_ev	5.62
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	4.127600627286983
OPENEYE_Name	[(2~{S})-2-[2,5-bis(aziridin-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)N2CC2)C(COC(=O)N)OC)N3CC3)C
Canonical_SMILES	CO[C@@H](C1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)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)/f/h16H2
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)/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:42cCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHH/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;/rC:1.372,2.3682,0;-.3631,3.3733,0;.5,1.8682,0;.5089,3.8733,0;1.3721,3.3683,0;-.372,2.3682,0;-3.8836,2.537,0;;1,0,0;1.0172,5.7393,0;.0172,5.7437,0;2.2373,1.8669,0;-3.5995,5.2674,0;-2.3785,3.3942,0;-1.8734,4.2572,0;.5,.8682,0;.5133,4.8733,0;-4.3887,1.674,0;2.2396,3.8657,0;-1.2395,1.8708,0;-4.3785,3.406,0;-2.8836,2.5311,0;-2.7365,4.7623,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;1.106,6.2314,0;1.4864,5.5666,0;-.4535,5.5751,0;-.0673,6.2365,0;2.4879,2.2996,0;2.6699,1.6163,0;1.9866,1.4343,0;-3.347,5.699,0;-3.8521,4.8359,0;-4.0311,5.52,0;-2.81,3.6467,0;-1.947,3.1416,0;-1.6209,4.6888,0;-4.8887,1.6769,0;-4.1413,1.2395,0;
Duplicates	DB13677_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13677_s0_p0.sdf