CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07671_s0 (7153)

Formula C₁₃H₁₈N₂O₅

MW 282.3

InChIKey RROCMCBQTUYDSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.9388

PSA 111.87

MR 79.917

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.60652

PM7_Total_Energy_ev -3683.52729

PM7_Electronic_Energy_ev -24806.83705

PM7_Dipole_Debye 4.52842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.482

PM7_LUMO_Energy_ev -1.994

PM7_COSMO_Area_square_ang 308.12

PM7_COSMO_Volue_cubic_ang 334.16

PM7_Electron_Affinity_ev 1.994

PM7_Ionization_Energy_ev 10.482

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -6.238

PM7_Electronigativity_ev 6.238

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 4.584430254476908

OPENEYE_Name 2-[(1~{R})-1-methylhexyl]-4,6-dinitro-phenol

SMILES c1c(c(c(cc1N(=O)=O)N(=O)=O)O)C(C)CCCCC

Canonical_SMILES CCCCC[C@H](c1cc(cc(c1O)N(=O)=O)N(=O)=O)C

InChI 1/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3

InChI_3D 1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,12,1,2,13,4,3,5,6,14,15,20,16,17,18,19/E:(17,18)(19,20)/CRV:14.5,15.5/rA:38cCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;;s7;s9;s10;s11;s3s8s12;s4;s5;d14;d14;d15;d15;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-4.2222,-2.3373,0;-1.2376,2.8676,0;-3.7248,-1.4698,0;-3.2273,-.6023,0;-2.7299,.2651,0;-2.2324,1.1326,0;-1.735,2.0001,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7885,-2.5861,0;-4.656,-2.0886,0;-4.4709,-2.7711,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-4.1585,-1.2211,0;-3.291,-1.7186,0;-2.7936,-.8511,0;-3.6611,-.3536,0;-2.2961,.0164,0;-3.1636,.5139,0;-1.7987,.8839,0;-2.6662,1.3814,0;-2.1687,2.2489,0;.433,4.0104,0;

Duplicates DB07671_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07671_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07671_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07671_s0.sdf

Formula	C₁₃H₁₈N₂O₅
MW	282.3
InChIKey	RROCMCBQTUYDSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.9388
PSA	111.87
MR	79.917
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.60652
PM7_Total_Energy_ev	-3683.52729
PM7_Electronic_Energy_ev	-24806.83705
PM7_Dipole_Debye	4.52842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.482
PM7_LUMO_Energy_ev	-1.994
PM7_COSMO_Area_square_ang	308.12
PM7_COSMO_Volue_cubic_ang	334.16
PM7_Electron_Affinity_ev	1.994
PM7_Ionization_Energy_ev	10.482
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-6.238
PM7_Electronigativity_ev	6.238
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	4.584430254476908
OPENEYE_Name	2-[(1~{R})-1-methylhexyl]-4,6-dinitro-phenol
SMILES	c1c(c(c(cc1N(=O)=O)N(=O)=O)O)C(C)CCCCC
Canonical_SMILES	CCCCC[C@H](c1cc(cc(c1O)N(=O)=O)N(=O)=O)C
InChI	1/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3
InChI_3D	1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,12,1,2,13,4,3,5,6,14,15,20,16,17,18,19/E:(17,18)(19,20)/CRV:14.5,15.5/rA:38cCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;;s7;s9;s10;s11;s3s8s12;s4;s5;d14;d14;d15;d15;s6;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s20;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;0,2.0104,0;-4.2222,-2.3373,0;-1.2376,2.8676,0;-3.7248,-1.4698,0;-3.2273,-.6023,0;-2.7299,.2651,0;-2.2324,1.1326,0;-1.735,2.0001,0;0,-1,0;1.735,2.0001,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7885,-2.5861,0;-4.656,-2.0886,0;-4.4709,-2.7711,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-4.1585,-1.2211,0;-3.291,-1.7186,0;-2.7936,-.8511,0;-3.6611,-.3536,0;-2.2961,.0164,0;-3.1636,.5139,0;-1.7987,.8839,0;-2.6662,1.3814,0;-2.1687,2.2489,0;.433,4.0104,0;
Duplicates	DB07671_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07671_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07671_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07671_s0.sdf