CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02970 (3254)

Formula C₉H₁₃N

MW 135.21

InChIKey WKURVXXDGMYSDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.8025

PSA 26.02

MR 45.4264

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.2174

PM7_Total_Energy_ev -1467.46094

PM7_Electronic_Energy_ev -7983.58635

PM7_Dipole_Debye 1.96938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.212

PM7_LUMO_Energy_ev 0.415

PM7_COSMO_Area_square_ang 186.51

PM7_COSMO_Volue_cubic_ang 188.8

PM7_Electron_Affinity_ev -0.415

PM7_Ionization_Energy_ev 8.212

PM7_Energy_Gap_ev 8.627

PM7_Global_Hardness_ev 4.3135

PM7_Global_Softness_ev 0.2318303002202388

PM7_Chemical_Potential_ev -3.8985

PM7_Electronigativity_ev 3.8985

PM7_Back_Donation_Energy_ev -1.078375

PM7_Electrophilicity_ev 1.7617134867277153

OPENEYE_Name 2-propylaniline

SMILES c1ccc(c(c1)CCC)N

Canonical_SMILES CCCc1ccccc1N

InChI 1/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3

InChI_3D 1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3

AuxInfo 1/0/N:7,9,1,2,8,3,4,5,6,10/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates DB02970

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02970.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02970.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02970.sdf

Formula	C₉H₁₃N
MW	135.21
InChIKey	WKURVXXDGMYSDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.8025
PSA	26.02
MR	45.4264
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.2174
PM7_Total_Energy_ev	-1467.46094
PM7_Electronic_Energy_ev	-7983.58635
PM7_Dipole_Debye	1.96938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.212
PM7_LUMO_Energy_ev	0.415
PM7_COSMO_Area_square_ang	186.51
PM7_COSMO_Volue_cubic_ang	188.8
PM7_Electron_Affinity_ev	-0.415
PM7_Ionization_Energy_ev	8.212
PM7_Energy_Gap_ev	8.627
PM7_Global_Hardness_ev	4.3135
PM7_Global_Softness_ev	0.2318303002202388
PM7_Chemical_Potential_ev	-3.8985
PM7_Electronigativity_ev	3.8985
PM7_Back_Donation_Energy_ev	-1.078375
PM7_Electrophilicity_ev	1.7617134867277153
OPENEYE_Name	2-propylaniline
SMILES	c1ccc(c(c1)CCC)N
Canonical_SMILES	CCCc1ccccc1N
InChI	1/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3
InChI_3D	1S/C9H13N/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7H,2,5,10H2,1H3
AuxInfo	1/0/N:7,9,1,2,8,3,4,5,6,10/rA:23nCCCCCCCCCNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;1.735,2.0001,0;2.6025,2.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	DB02970
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02970.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02970.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02970.sdf