CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06119 (5654)

Formula C₁₀H₁₀ClN₅O₂

MW 267.67

InChIKey GFHAXPJGXSQLPT-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.8634

PSA 95.92

MR 62.5714

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.55725

PM7_Total_Energy_ev -3149.83084

PM7_Electronic_Energy_ev -19916.96069

PM7_Dipole_Debye 6.50362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev -0.704

PM7_COSMO_Area_square_ang 264.1

PM7_COSMO_Volue_cubic_ang 293.12

PM7_Electron_Affinity_ev 0.704

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 9.313

PM7_Global_Hardness_ev 4.6565

PM7_Global_Softness_ev 0.21475357027810588

PM7_Chemical_Potential_ev -5.3605

PM7_Electronigativity_ev 5.3605

PM7_Back_Donation_Energy_ev -1.164125

PM7_Electrophilicity_ev 3.085467652743477

OPENEYE_Name [(1~{R})-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] carbamate

SMILES c1ccc(c(c1)C(Cn2ncnn2)OC(=O)N)Cl

Canonical_SMILES NC(=O)O[C@H](c1ccccc1Cl)Cn1nncn1

InChI 1/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)/f/h12H2

InChI_3D 1S/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,7,10,8,18,15,11,12,13,14,16,17/F:m/rA:28cCCCCCCCCCCNNNNNOOClHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;;s6s9;s5;d5;d11;s9s12s13;s8;d8;s8s10;s7;s1;s2;s3;s4;s5;s9;s9;s10;s15;s15;/rC:6.3469,2.445,0;7.093,1.7791,0;5.3954,2.1373,0;6.8855,.7956,0;;5.1879,1.1537,0;5.9319,.4779,0;3.8739,-.8476,0;3.2849,.5384,0;4.2364,.8461,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;4.1815,-1.7991,0;2.896,-.6383,0;4.5441,-.1054,0;5.7255,-.5006,0;6.4501,2.9342,0;7.5681,1.9351,0;5.0238,2.4718,0;7.2586,.4627,0;-.4756,.1543,0;3.1311,1.0142,0;3.4387,.0627,0;4.0826,1.3218,0;3.8464,-2.1702,0;4.6705,-1.9038,0;

Duplicates DB06119

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06119.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06119.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06119.sdf

Formula	C₁₀H₁₀ClN₅O₂
MW	267.67
InChIKey	GFHAXPJGXSQLPT-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.8634
PSA	95.92
MR	62.5714
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.55725
PM7_Total_Energy_ev	-3149.83084
PM7_Electronic_Energy_ev	-19916.96069
PM7_Dipole_Debye	6.50362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	-0.704
PM7_COSMO_Area_square_ang	264.1
PM7_COSMO_Volue_cubic_ang	293.12
PM7_Electron_Affinity_ev	0.704
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	9.313
PM7_Global_Hardness_ev	4.6565
PM7_Global_Softness_ev	0.21475357027810588
PM7_Chemical_Potential_ev	-5.3605
PM7_Electronigativity_ev	5.3605
PM7_Back_Donation_Energy_ev	-1.164125
PM7_Electrophilicity_ev	3.085467652743477
OPENEYE_Name	[(1~{R})-1-(2-chlorophenyl)-2-(tetrazol-2-yl)ethyl] carbamate
SMILES	c1ccc(c(c1)C(Cn2ncnn2)OC(=O)N)Cl
Canonical_SMILES	NC(=O)O[C@H](c1ccccc1Cl)Cn1nncn1
InChI	1/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)/f/h12H2
InChI_3D	1S/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,7,10,8,18,15,11,12,13,14,16,17/F:m/rA:28cCCCCCCCCCCNNNNNOOClHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;;s6s9;s5;d5;d11;s9s12s13;s8;d8;s8s10;s7;s1;s2;s3;s4;s5;s9;s9;s10;s15;s15;/rC:6.3469,2.445,0;7.093,1.7791,0;5.3954,2.1373,0;6.8855,.7956,0;;5.1879,1.1537,0;5.9319,.4779,0;3.8739,-.8476,0;3.2849,.5384,0;4.2364,.8461,0;.3065,-.9519,0;.8073,.5909,0;1.308,-.9519,0;1.6198,0,0;4.1815,-1.7991,0;2.896,-.6383,0;4.5441,-.1054,0;5.7255,-.5006,0;6.4501,2.9342,0;7.5681,1.9351,0;5.0238,2.4718,0;7.2586,.4627,0;-.4756,.1543,0;3.1311,1.0142,0;3.4387,.0627,0;4.0826,1.3218,0;3.8464,-2.1702,0;4.6705,-1.9038,0;
Duplicates	DB06119
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06119.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06119.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06119.sdf