CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07956 (7467)

Formula C₁₇H₂₃ClN₂O₄

MW 354.83

InChIKey GBHYPZDGTWSQFR-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

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 3.85

logP 4.1042

PSA 84.5

MR 94.1219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.69892

PM7_Total_Energy_ev -4220.39756

PM7_Electronic_Energy_ev -32323.7628

PM7_Dipole_Debye 2.01998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.532

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 369.43

PM7_COSMO_Volue_cubic_ang 426.92

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 9.532

PM7_Energy_Gap_ev 8.188

PM7_Global_Hardness_ev 4.094

PM7_Global_Softness_ev 0.24425989252564728

PM7_Chemical_Potential_ev -5.438

PM7_Electronigativity_ev 5.438

PM7_Back_Donation_Energy_ev -1.0235

PM7_Electrophilicity_ev 3.611607718612604

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S})-1-[(3-chloro-2-formyl-phenyl)carbamoyl]-2-methyl-propyl]carbamate

SMILES c1cc(c(c(c1)Cl)C=O)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C

Canonical_SMILES O=Cc1c(cccc1Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C

InChI 1/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/f/h19-20H

InChI_3D 1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1

AuxInfo 1/1/N:10,11,12,13,14,1,3,2,7,16,4,6,5,15,8,9,17,24,18,19,20,21,22,23/E:(1,2)(3,4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;;;;;s8;s10s11s15;s12s13s14;s5s8;s9s15;d7;d8;d9;s9s17;s6;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7313,-1.0038,0;2.5941,-3.2371,0;3.9632,-1.141,0;4.3272,-2.5075,0;3.0904,-5.8359,0;1.7249,-5.4679,0;3.4584,-4.4704,0;2.5966,-1.505,0;3.4619,-2.0063,0;2.5916,-4.9691,0;1.7328,-.0038,0;2.0954,-2.3703,0;2.5995,1.4976,0;.8646,-1.5025,0;3.5941,-3.2385,0;2.0929,-4.1024,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;4.3959,-1.3916,0;3.5306,-.8903,0;4.2138,-.7083,0;4.5779,-2.0749,0;4.0766,-2.9402,0;4.7599,-2.7581,0;3.5237,-5.5865,0;2.657,-6.0852,0;3.3397,-6.2692,0;1.9742,-5.9012,0;1.4755,-5.0345,0;1.2915,-5.7172,0;3.209,-4.037,0;3.7077,-4.9037,0;3.8917,-4.221,0;2.8473,-1.0724,0;3.2113,-2.4389,0;2.1662,.2456,0;1.5954,-2.3696,0;

Duplicates DB07956

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07956.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07956.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07956.sdf

Formula	C₁₇H₂₃ClN₂O₄
MW	354.83
InChIKey	GBHYPZDGTWSQFR-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
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	3.85
logP	4.1042
PSA	84.5
MR	94.1219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.69892
PM7_Total_Energy_ev	-4220.39756
PM7_Electronic_Energy_ev	-32323.7628
PM7_Dipole_Debye	2.01998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.532
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	369.43
PM7_COSMO_Volue_cubic_ang	426.92
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	9.532
PM7_Energy_Gap_ev	8.188
PM7_Global_Hardness_ev	4.094
PM7_Global_Softness_ev	0.24425989252564728
PM7_Chemical_Potential_ev	-5.438
PM7_Electronigativity_ev	5.438
PM7_Back_Donation_Energy_ev	-1.0235
PM7_Electrophilicity_ev	3.611607718612604
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S})-1-[(3-chloro-2-formyl-phenyl)carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1cc(c(c(c1)Cl)C=O)NC(=O)C(C(C)C)NC(=O)OC(C)(C)C
Canonical_SMILES	O=Cc1c(cccc1Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI	1/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/f/h19-20H
InChI_3D	1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
AuxInfo	1/1/N:10,11,12,13,14,1,3,2,7,16,4,6,5,15,8,9,17,24,18,19,20,21,22,23/E:(1,2)(3,4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;;;;;s8;s10s11s15;s12s13s14;s5s8;s9s15;d7;d8;d9;s9s17;s6;s1;s2;s3;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;1.7313,-1.0038,0;2.5941,-3.2371,0;3.9632,-1.141,0;4.3272,-2.5075,0;3.0904,-5.8359,0;1.7249,-5.4679,0;3.4584,-4.4704,0;2.5966,-1.505,0;3.4619,-2.0063,0;2.5916,-4.9691,0;1.7328,-.0038,0;2.0954,-2.3703,0;2.5995,1.4976,0;.8646,-1.5025,0;3.5941,-3.2385,0;2.0929,-4.1024,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.7365,2.5001,0;4.3959,-1.3916,0;3.5306,-.8903,0;4.2138,-.7083,0;4.5779,-2.0749,0;4.0766,-2.9402,0;4.7599,-2.7581,0;3.5237,-5.5865,0;2.657,-6.0852,0;3.3397,-6.2692,0;1.9742,-5.9012,0;1.4755,-5.0345,0;1.2915,-5.7172,0;3.209,-4.037,0;3.7077,-4.9037,0;3.8917,-4.221,0;2.8473,-1.0724,0;3.2113,-2.4389,0;2.1662,.2456,0;1.5954,-2.3696,0;
Duplicates	DB07956
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07956.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07956.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07956.sdf