CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03977_p0 (4267)

Formula C₉H₂₁N₂O₂

MW 189.28

InChIKey MXNRLFUSFKVQSK-ATDNZOPFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.27

logP 0.9751

PSA 63.32

MR 52.2306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.29613

PM7_Total_Energy_ev -2346.04398

PM7_Electronic_Energy_ev -14231.86113

PM7_Dipole_Debye 16.18451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.473

PM7_LUMO_Energy_ev -4.251

PM7_COSMO_Area_square_ang 248.12

PM7_COSMO_Volue_cubic_ang 265.08

PM7_Electron_Affinity_ev 4.251

PM7_Ionization_Energy_ev 12.473

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -8.362

PM7_Electronigativity_ev 8.362

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 8.504383848212115

OPENEYE_Name [(5~{S})-5-amino-5-carboxy-pentyl]-trimethyl-ammonium

SMILES C(=O)(C(CCCC[N+](C)(C)C)N)O

Canonical_SMILES OC(=O)[C@H](CCCC[N+](C)(C)C)N

InChI 1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/fC9H21N2O2/h12H/q+1

InChI_3D 1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(1,2,3)(12,13)/F:2,3,4,5,6,7,8,9,1,10,11,13,12/E:(1,2,3)/CRV:11+1,13-1/rA:34cCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s9;s2s3s4s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;/rC:;-4.5981,-1.9641,0;-3.2321,-1.5981,0;-4.2321,-3.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.866,-2.9641,0;-.5,-.866,0;-1.366,-.366,0;-3.7321,-2.4641,0;1,0,0;-.5,.866,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-5.0311,-1.7141,0;-2.799,-1.8481,0;-3.6651,-1.3481,0;-2.9821,-1.1651,0;-3.799,-3.5801,0;-4.6651,-3.0801,0;-4.4821,-3.7631,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.25,-3.8971,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates DB03977_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p0.sdf

Formula	C₉H₂₁N₂O₂
MW	189.28
InChIKey	MXNRLFUSFKVQSK-ATDNZOPFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.27
logP	0.9751
PSA	63.32
MR	52.2306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.29613
PM7_Total_Energy_ev	-2346.04398
PM7_Electronic_Energy_ev	-14231.86113
PM7_Dipole_Debye	16.18451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.473
PM7_LUMO_Energy_ev	-4.251
PM7_COSMO_Area_square_ang	248.12
PM7_COSMO_Volue_cubic_ang	265.08
PM7_Electron_Affinity_ev	4.251
PM7_Ionization_Energy_ev	12.473
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-8.362
PM7_Electronigativity_ev	8.362
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	8.504383848212115
OPENEYE_Name	[(5~{S})-5-amino-5-carboxy-pentyl]-trimethyl-ammonium
SMILES	C(=O)(C(CCCC[N+](C)(C)C)N)O
Canonical_SMILES	OC(=O)[C@H](CCCC[N+](C)(C)C)N
InChI	1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/fC9H21N2O2/h12H/q+1
InChI_3D	1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,1,10,11,12,13/E:(1,2,3)(12,13)/F:2,3,4,5,6,7,8,9,1,10,11,13,12/E:(1,2,3)/CRV:11+1,13-1/rA:34cCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s9;s2s3s4s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;/rC:;-4.5981,-1.9641,0;-3.2321,-1.5981,0;-4.2321,-3.3301,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.866,-2.9641,0;-.5,-.866,0;-1.366,-.366,0;-3.7321,-2.4641,0;1,0,0;-.5,.866,0;-4.3481,-1.5311,0;-4.8481,-2.3971,0;-5.0311,-1.7141,0;-2.799,-1.8481,0;-3.6651,-1.3481,0;-2.9821,-1.1651,0;-3.799,-3.5801,0;-4.6651,-3.0801,0;-4.4821,-3.7631,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.25,-3.8971,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.116,-3.3971,0;-2.616,-2.5311,0;-.067,-1.116,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	DB03977_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03977_p0.sdf