CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07436 (6883)

Formula C₁₀H₁₃NO

MW 163.22

InChIKey UERJGKDKJBSKQN-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.9105

PSA 29.1

MR 49.2197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.53606

PM7_Total_Energy_ev -1885.37143

PM7_Electronic_Energy_ev -10565.79699

PM7_Dipole_Debye 3.89343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 207.44

PM7_COSMO_Volue_cubic_ang 218.79

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 9.618

PM7_Global_Hardness_ev 4.809

PM7_Global_Softness_ev 0.20794343938448742

PM7_Chemical_Potential_ev -4.908

PM7_Electronigativity_ev 4.908

PM7_Back_Donation_Energy_ev -1.20225

PM7_Electrophilicity_ev 2.5045190268247035

OPENEYE_Name ~{N}-[(1~{R})-1-phenylpropyl]formamide

SMILES c1ccc(cc1)C(CC)NC=O

Canonical_SMILES CC[C@H](c1ccccc1)NC=O

InChI 1/C10H13NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H13NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,11,12)/t10-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,4,5,7,6,10,11,12/E:(4,5)(6,7)/F:m/E:m/rA:25cCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s9;s7s10;d7;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.2604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;0,4.7604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,5.0104,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;.5,3.7604,0;-.433,5.0104,0;

Duplicates DB07436

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07436.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07436.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07436.sdf

Formula	C₁₀H₁₃NO
MW	163.22
InChIKey	UERJGKDKJBSKQN-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.9105
PSA	29.1
MR	49.2197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.53606
PM7_Total_Energy_ev	-1885.37143
PM7_Electronic_Energy_ev	-10565.79699
PM7_Dipole_Debye	3.89343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	207.44
PM7_COSMO_Volue_cubic_ang	218.79
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	9.618
PM7_Global_Hardness_ev	4.809
PM7_Global_Softness_ev	0.20794343938448742
PM7_Chemical_Potential_ev	-4.908
PM7_Electronigativity_ev	4.908
PM7_Back_Donation_Energy_ev	-1.20225
PM7_Electrophilicity_ev	2.5045190268247035
OPENEYE_Name	~{N}-[(1~{R})-1-phenylpropyl]formamide
SMILES	c1ccc(cc1)C(CC)NC=O
Canonical_SMILES	CC[C@H](c1ccccc1)NC=O
InChI	1/C10H13NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H13NO/c1-2-10(11-8-12)9-6-4-3-5-7-9/h3-8,10H,2H2,1H3,(H,11,12)/t10-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,4,5,7,6,10,11,12/E:(4,5)(6,7)/F:m/E:m/rA:25cCCCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s6s9;s7s10;d7;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,5.2604,0;-2,3.7604,0;-1,3.7604,0;0,3.7604,0;0,4.7604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,5.0104,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;.5,3.7604,0;-.433,5.0104,0;
Duplicates	DB07436
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07436.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07436.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07436.sdf