CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13026_s0_p7 (10789)

Formula C₇H₁₁ClN₃O₃

MW 220.64

InChIKey IPWKIXLWTCNBKN-NBQUBLJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 1.4368

PSA 86.77

MR 53.8115

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.35855

PM7_Total_Energy_ev -2709.54885

PM7_Electronic_Energy_ev -15512.89546

PM7_Dipole_Debye 8.66749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.961

PM7_LUMO_Energy_ev -5.619

PM7_COSMO_Area_square_ang 221.44

PM7_COSMO_Volue_cubic_ang 241.35

PM7_Electron_Affinity_ev 5.619

PM7_Ionization_Energy_ev 13.961

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -9.79

PM7_Electronigativity_ev 9.79

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 11.489343083193479

OPENEYE_Name (2~{S})-1-chloro-3-(2-methyl-5-nitro-imidazol-3-ium-1-yl)propan-2-ol

SMILES c1(c[nH+]c(n1CC(CCl)O)C)N(=O)=O

Canonical_SMILES ClC[C@H](Cn1c(C)[nH]cc1N(=O)=O)O

InChI 1/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/p+1/fC7H11ClN3O3/h9H/q+1

InChI_3D 1S/C7H11ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,9,12H,2,4H2,1H3/t6-/m1/s1

AuxInfo 1/1/N:4,6,3,5,2,7,1,14,8,9,10,13,11,12/E:(13,14)/F:m/E:m/CRV:11.5/rA:25cCCCCCCCN+NNOOOClHHHHHHHHHHH/rB:;d1;s2;;;s5s6;d2s3;s1s2s5;s1;d10;d10;s7;s6;s4;s4;s4;s5;s5;s6;s6;s7;s13;s8;s3;/rC:;1.3131,.9519,0;-.3065,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;2.762,-2.4291,0;2.1751,-1.6194,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;-.1833,-1.7223,0;-1.5832,-.7024,0;1.3654,-2.2062,0;3.3488,-3.2388,0;2.4184,.7839,0;2.1107,1.7354,0;2.7403,1.4135,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.1668,-2.1356,0;2.3571,-2.7225,0;2.58,-1.3259,0;.9089,-2.0023,0;.4999,2.0426,0;-.7821,1.1062,0;

Duplicates DB13026_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13026_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13026_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13026_s0_p7.sdf

Formula	C₇H₁₁ClN₃O₃
MW	220.64
InChIKey	IPWKIXLWTCNBKN-NBQUBLJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	1.4368
PSA	86.77
MR	53.8115
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.35855
PM7_Total_Energy_ev	-2709.54885
PM7_Electronic_Energy_ev	-15512.89546
PM7_Dipole_Debye	8.66749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.961
PM7_LUMO_Energy_ev	-5.619
PM7_COSMO_Area_square_ang	221.44
PM7_COSMO_Volue_cubic_ang	241.35
PM7_Electron_Affinity_ev	5.619
PM7_Ionization_Energy_ev	13.961
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-9.79
PM7_Electronigativity_ev	9.79
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	11.489343083193479
OPENEYE_Name	(2~{S})-1-chloro-3-(2-methyl-5-nitro-imidazol-3-ium-1-yl)propan-2-ol
SMILES	c1(c[nH+]c(n1CC(CCl)O)C)N(=O)=O
Canonical_SMILES	ClC[C@H](Cn1c(C)[nH]cc1N(=O)=O)O
InChI	1/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3/p+1/fC7H11ClN3O3/h9H/q+1
InChI_3D	1S/C7H11ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,9,12H,2,4H2,1H3/t6-/m1/s1
AuxInfo	1/1/N:4,6,3,5,2,7,1,14,8,9,10,13,11,12/E:(13,14)/F:m/E:m/CRV:11.5/rA:25cCCCCCCCN+NNOOOClHHHHHHHHHHH/rB:;d1;s2;;;s5s6;d2s3;s1s2s5;s1;d10;d10;s7;s6;s4;s4;s4;s5;s5;s6;s6;s7;s13;s8;s3;/rC:;1.3131,.9519,0;-.3065,.9519,0;2.2646,1.2597,0;1.5883,-.8097,0;2.762,-2.4291,0;2.1751,-1.6194,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;-.1833,-1.7223,0;-1.5832,-.7024,0;1.3654,-2.2062,0;3.3488,-3.2388,0;2.4184,.7839,0;2.1107,1.7354,0;2.7403,1.4135,0;1.1834,-1.1031,0;1.9931,-.5163,0;3.1668,-2.1356,0;2.3571,-2.7225,0;2.58,-1.3259,0;.9089,-2.0023,0;.4999,2.0426,0;-.7821,1.1062,0;
Duplicates	DB13026_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13026_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13026_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13026_s0_p7.sdf