CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183993_s0_p0 (98731)

Formula C₁₁H₁₇N

MW 163.26

InChIKey ONNVUALDGIKEIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 2.618

PSA 12.03

MR 53.4377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.44474

PM7_Total_Energy_ev -1766.82204

PM7_Electronic_Energy_ev -10819.56005

PM7_Dipole_Debye 1.48032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 222.57

PM7_COSMO_Volue_cubic_ang 238.16

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 9.141

PM7_Global_Hardness_ev 4.5705

PM7_Global_Softness_ev 0.2187944426211574

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -1.142625

PM7_Electrophilicity_ev 2.0392524067388687

OPENEYE_Name (2~{R})-~{N}-methyl-1-phenyl-butan-2-amine

SMILES c1ccc(cc1)CC(CC)NC

Canonical_SMILES CC[C@H](Cc1ccccc1)NC

InChI 1/C11H17N/c1-3-11(12-2)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3

InChI_3D 1S/C11H17N/c1-3-11(12-2)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:7,8,10,1,2,3,4,5,9,6,11,12/E:(5,6)(7,8)/rA:29cCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s9s10;s8s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,3.0104,0;-1.866,4.5104,0;0,3.0104,0;-2,3.0104,0;-1,3.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,3.5104,0;-3,2.5104,0;-3.5,3.0104,0;-1.616,4.9434,0;-2.116,4.0774,0;-2.299,4.7604,0;0,3.5104,0;.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;-1,2.5104,0;-.567,4.2604,0;

Duplicates ChEBI183993_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p0.sdf

Formula	C₁₁H₁₇N
MW	163.26
InChIKey	ONNVUALDGIKEIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	2.618
PSA	12.03
MR	53.4377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.44474
PM7_Total_Energy_ev	-1766.82204
PM7_Electronic_Energy_ev	-10819.56005
PM7_Dipole_Debye	1.48032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	222.57
PM7_COSMO_Volue_cubic_ang	238.16
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	9.141
PM7_Global_Hardness_ev	4.5705
PM7_Global_Softness_ev	0.2187944426211574
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-1.142625
PM7_Electrophilicity_ev	2.0392524067388687
OPENEYE_Name	(2~{R})-~{N}-methyl-1-phenyl-butan-2-amine
SMILES	c1ccc(cc1)CC(CC)NC
Canonical_SMILES	CC[C@H](Cc1ccccc1)NC
InChI	1/C11H17N/c1-3-11(12-2)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3
InChI_3D	1S/C11H17N/c1-3-11(12-2)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:7,8,10,1,2,3,4,5,9,6,11,12/E:(5,6)(7,8)/rA:29cCCCCCCCCCCCNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s7;s9s10;s8s11;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3,3.0104,0;-1.866,4.5104,0;0,3.0104,0;-2,3.0104,0;-1,3.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,3.5104,0;-3,2.5104,0;-3.5,3.0104,0;-1.616,4.9434,0;-2.116,4.0774,0;-2.299,4.7604,0;0,3.5104,0;.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;-1,2.5104,0;-.567,4.2604,0;
Duplicates	ChEBI183993_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183993_s0_p0.sdf