CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08999_s0_p7 (8635)

Formula C₉H₂₀N

MW 142.26

InChIKey HFXKQSZZZPGLKQ-SHWJNVORNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 2.84

logP 1.1484

PSA 16.61

MR 47.3224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.9747

PM7_Total_Energy_ev -1555.94401

PM7_Electronic_Energy_ev -9691.76299

PM7_Dipole_Debye 9.08169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.994

PM7_LUMO_Energy_ev -3.823

PM7_COSMO_Area_square_ang 206.06

PM7_COSMO_Volue_cubic_ang 217.05

PM7_Electron_Affinity_ev 3.823

PM7_Ionization_Energy_ev 13.994

PM7_Energy_Gap_ev 10.171

PM7_Global_Hardness_ev 5.0855

PM7_Global_Softness_ev 0.19663749877101563

PM7_Chemical_Potential_ev -8.9085

PM7_Electronigativity_ev 8.9085

PM7_Back_Donation_Energy_ev -1.271375

PM7_Electrophilicity_ev 7.802710869137744

OPENEYE_Name [(1~{S})-2-cyclopentyl-1-methyl-ethyl]-methyl-ammonium

SMILES C1CCC(C1)CC(C)[NH2+]C

Canonical_SMILES C[C@@H](CC1CCCC1)[NH2+]C

InChI 1/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3/p+1/fC9H20N/h10H/q+1

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

AuxInfo 1/1/N:6,7,1,2,3,4,8,9,5,10/E:(3,4)(5,6)/F:m/E:m/rA:30cCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s10;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-4.0493,-.2666,0;-2.3232,-1.688,0;-2.2217,.5457,0;-3.1355,.1396,0;-2.7293,-.7742,0;.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;-1.5585,1.3846,0;-4.2524,.1903,0;-3.8462,-.7235,0;-4.5062,-.4697,0;-2.7801,-1.8911,0;-1.8663,-1.4849,0;-2.1201,-2.1449,0;-2.0186,.0888,0;-2.4248,1.0026,0;-3.3386,.5965,0;-2.2724,-.5711,0;-3.1862,-.9773,0;

Duplicates DB08999_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p7.sdf

Formula	C₉H₂₀N
MW	142.26
InChIKey	HFXKQSZZZPGLKQ-SHWJNVORNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	2.84
logP	1.1484
PSA	16.61
MR	47.3224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.9747
PM7_Total_Energy_ev	-1555.94401
PM7_Electronic_Energy_ev	-9691.76299
PM7_Dipole_Debye	9.08169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.994
PM7_LUMO_Energy_ev	-3.823
PM7_COSMO_Area_square_ang	206.06
PM7_COSMO_Volue_cubic_ang	217.05
PM7_Electron_Affinity_ev	3.823
PM7_Ionization_Energy_ev	13.994
PM7_Energy_Gap_ev	10.171
PM7_Global_Hardness_ev	5.0855
PM7_Global_Softness_ev	0.19663749877101563
PM7_Chemical_Potential_ev	-8.9085
PM7_Electronigativity_ev	8.9085
PM7_Back_Donation_Energy_ev	-1.271375
PM7_Electrophilicity_ev	7.802710869137744
OPENEYE_Name	[(1~{S})-2-cyclopentyl-1-methyl-ethyl]-methyl-ammonium
SMILES	C1CCC(C1)CC(C)[NH2+]C
Canonical_SMILES	C[C@@H](CC1CCCC1)[NH2+]C
InChI	1/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3/p+1/fC9H20N/h10H/q+1
InChI_3D	1S/C9H19N/c1-8(10-2)7-9-5-3-4-6-9/h8-10H,3-7H2,1-2H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:6,7,1,2,3,4,8,9,5,10/E:(3,4)(5,6)/F:m/E:m/rA:30cCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/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;s10;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-4.0493,-.2666,0;-2.3232,-1.688,0;-2.2217,.5457,0;-3.1355,.1396,0;-2.7293,-.7742,0;.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;-1.5585,1.3846,0;-4.2524,.1903,0;-3.8462,-.7235,0;-4.5062,-.4697,0;-2.7801,-1.8911,0;-1.8663,-1.4849,0;-2.1201,-2.1449,0;-2.0186,.0888,0;-2.4248,1.0026,0;-3.3386,.5965,0;-2.2724,-.5711,0;-3.1862,-.9773,0;
Duplicates	DB08999_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08999_s0_p7.sdf