CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08999_s0_p0 (8634)

Formula C₉H₁₉N

MW 141.26

InChIKey HFXKQSZZZPGLKQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

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 2.84

logP 2.5655

PSA 12.03

MR 46.0647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.26809

PM7_Total_Energy_ev -1548.79108

PM7_Electronic_Energy_ev -9419.05746

PM7_Dipole_Debye 1.8161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev 3.299

PM7_COSMO_Area_square_ang 204.48

PM7_COSMO_Volue_cubic_ang 214.46

PM7_Electron_Affinity_ev -3.299

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 12.17

PM7_Global_Hardness_ev 6.085

PM7_Global_Softness_ev 0.16433853738701726

PM7_Chemical_Potential_ev -2.786

PM7_Electronigativity_ev 2.786

PM7_Back_Donation_Energy_ev -1.52125

PM7_Electrophilicity_ev 0.6377811010682005

OPENEYE_Name (2~{S})-1-cyclopentyl-~{N}-methyl-propan-2-amine

SMILES C1CCC(C1)CC(C)NC

Canonical_SMILES CN[C@H](CC1CCCC1)C

InChI 1/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3

InChI_3D 1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:6,7,1,2,3,4,8,9,5,10/E:(3,4)(5,6)/rA:29cCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;;;s5;s6s8;s7s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.5516,2.8303,0;-2.6887,5.0636,0;-2.185,2.4662,0;-2.6862,3.3315,0;-3.1874,4.1969,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-3.3009,2.3977,0;-3.8022,3.263,0;-3.9842,2.5797,0;-3.122,5.313,0;-2.4393,5.497,0;-2.2553,4.8142,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.2536,3.5821,0;-3.6874,4.1962,0;

Duplicates DB08999_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p0.sdf

Formula	C₉H₁₉N
MW	141.26
InChIKey	HFXKQSZZZPGLKQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
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	2.84
logP	2.5655
PSA	12.03
MR	46.0647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.26809
PM7_Total_Energy_ev	-1548.79108
PM7_Electronic_Energy_ev	-9419.05746
PM7_Dipole_Debye	1.8161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	3.299
PM7_COSMO_Area_square_ang	204.48
PM7_COSMO_Volue_cubic_ang	214.46
PM7_Electron_Affinity_ev	-3.299
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	12.17
PM7_Global_Hardness_ev	6.085
PM7_Global_Softness_ev	0.16433853738701726
PM7_Chemical_Potential_ev	-2.786
PM7_Electronigativity_ev	2.786
PM7_Back_Donation_Energy_ev	-1.52125
PM7_Electrophilicity_ev	0.6377811010682005
OPENEYE_Name	(2~{S})-1-cyclopentyl-~{N}-methyl-propan-2-amine
SMILES	C1CCC(C1)CC(C)NC
Canonical_SMILES	CN[C@H](CC1CCCC1)C
InChI	1/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3
InChI_3D	1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:6,7,1,2,3,4,8,9,5,10/E:(3,4)(5,6)/rA:29cCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;;;s5;s6s8;s7s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-3.5516,2.8303,0;-2.6887,5.0636,0;-2.185,2.4662,0;-2.6862,3.3315,0;-3.1874,4.1969,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-3.3009,2.3977,0;-3.8022,3.263,0;-3.9842,2.5797,0;-3.122,5.313,0;-2.4393,5.497,0;-2.2553,4.8142,0;-2.6177,2.2156,0;-1.7524,2.7168,0;-2.2536,3.5821,0;-3.6874,4.1962,0;
Duplicates	DB08999_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p0.sdf