CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40682_p0 (12928)

Formula C₇H₁₅NO₂

MW 145.2

InChIKey RDFMDVXONNIGBC-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP 1.6789

PSA 63.32

MR 40.2422

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.47082

PM7_Total_Energy_ev -1840.06594

PM7_Electronic_Energy_ev -9390.05658

PM7_Dipole_Debye 3.07457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.107

PM7_LUMO_Energy_ev 0.634

PM7_COSMO_Area_square_ang 200.17

PM7_COSMO_Volue_cubic_ang 198.54

PM7_Electron_Affinity_ev -0.634

PM7_Ionization_Energy_ev 10.107

PM7_Energy_Gap_ev 10.741

PM7_Global_Hardness_ev 5.3705

PM7_Global_Softness_ev 0.18620240201098595

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -1.342625

PM7_Electrophilicity_ev 2.0886725863513638

OPENEYE_Name (2~{S})-2-aminoheptanoic acid

SMILES C(=O)(C(CCCCC)N)O

Canonical_SMILES CCCCC[C@@H](C(=O)O)N

InChI 1/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,1,8,9,10/E:(9,10)/F:2,3,4,5,6,7,1,8,10,9/rA:25cCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s6;s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;/rC:;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.0801,-2.933,0;3.5801,-3.799,0;4.2631,-3.616,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates ChEBI40682_p0;ChEBI64304_s0_p0;ChEBI73738_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p0.sdf

Formula	C₇H₁₅NO₂
MW	145.2
InChIKey	RDFMDVXONNIGBC-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	1.6789
PSA	63.32
MR	40.2422
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.47082
PM7_Total_Energy_ev	-1840.06594
PM7_Electronic_Energy_ev	-9390.05658
PM7_Dipole_Debye	3.07457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.107
PM7_LUMO_Energy_ev	0.634
PM7_COSMO_Area_square_ang	200.17
PM7_COSMO_Volue_cubic_ang	198.54
PM7_Electron_Affinity_ev	-0.634
PM7_Ionization_Energy_ev	10.107
PM7_Energy_Gap_ev	10.741
PM7_Global_Hardness_ev	5.3705
PM7_Global_Softness_ev	0.18620240201098595
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-1.342625
PM7_Electrophilicity_ev	2.0886725863513638
OPENEYE_Name	(2~{S})-2-aminoheptanoic acid
SMILES	C(=O)(C(CCCCC)N)O
Canonical_SMILES	CCCCC[C@@H](C(=O)O)N
InChI	1/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H15NO2/c1-2-3-4-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,1,8,9,10/E:(9,10)/F:2,3,4,5,6,7,1,8,10,9/rA:25cCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s1s6;s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s10;/rC:;3.8301,-3.366,0;2.9641,-2.866,0;2.0981,-2.366,0;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;4.0801,-2.933,0;3.5801,-3.799,0;4.2631,-3.616,0;2.7141,-3.299,0;3.2141,-2.433,0;1.8481,-2.799,0;2.3481,-1.933,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	ChEBI40682_p0;ChEBI64304_s0_p0;ChEBI73738_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040500-0000040749/ChEBI40682_p0.sdf