CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02408_p0 (2677)

Formula C₁₀H₂₂N₂O₂

MW 202.3

InChIKey AYBDGNNJGBFOBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 1.028

PSA 78.51

MR 55.9407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.59638

PM7_Total_Energy_ev -2488.03388

PM7_Electronic_Energy_ev -15941.93952

PM7_Dipole_Debye 2.03539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev 2.15

PM7_COSMO_Area_square_ang 264.28

PM7_COSMO_Volue_cubic_ang 279.74

PM7_Electron_Affinity_ev -2.15

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 11.504

PM7_Global_Hardness_ev 5.752

PM7_Global_Softness_ev 0.17385257301808066

PM7_Chemical_Potential_ev -3.602

PM7_Electronigativity_ev 3.602

PM7_Back_Donation_Energy_ev -1.438

PM7_Electrophilicity_ev 1.127816759388039

OPENEYE_Name (3~{S})-3-amino-1-(cyclopropylamino)heptane-2,2-diol

SMILES C1CC1NCC(C(CCCC)N)(O)O

Canonical_SMILES CCCC[C@@H](C(CNC1CC1)(O)O)N

InChI 1/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3

InChI_3D 1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:4,5,6,7,1,2,8,3,9,10,11,12,13,14/E:(5,6)(13,14)/rA:36cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;;s4;s5;s6;;s7;s8s9;s9;s3s8;s10;s10;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s13;s14;/rC:;1,0,0;.5,.8682,0;.9468,8.4048,0;.7735,7.4199,0;.6002,6.4351,0;.4269,5.4502,0;-.093,2.4956,0;.2536,4.4653,0;.0803,3.4805,0;1.2385,4.292,0;-.2663,1.5107,0;1.0652,3.3072,0;-.9046,3.6537,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;1.4392,8.3182,0;.4543,8.4915,0;1.0334,8.8972,0;.281,7.5066,0;1.2659,7.3333,0;.1077,6.5217,0;1.0926,6.3484,0;.9193,5.3635,0;-.0655,5.5368,0;-.5854,2.5822,0;.3995,2.4089,0;-.2388,4.552,0;1.4096,3.8222,0;1.5597,4.6752,0;-.7361,1.3395,0;1.2364,2.8374,0;-1.0757,4.1235,0;

Duplicates DB02408_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p0.sdf

Formula	C₁₀H₂₂N₂O₂
MW	202.3
InChIKey	AYBDGNNJGBFOBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	1.028
PSA	78.51
MR	55.9407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.59638
PM7_Total_Energy_ev	-2488.03388
PM7_Electronic_Energy_ev	-15941.93952
PM7_Dipole_Debye	2.03539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	2.15
PM7_COSMO_Area_square_ang	264.28
PM7_COSMO_Volue_cubic_ang	279.74
PM7_Electron_Affinity_ev	-2.15
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	11.504
PM7_Global_Hardness_ev	5.752
PM7_Global_Softness_ev	0.17385257301808066
PM7_Chemical_Potential_ev	-3.602
PM7_Electronigativity_ev	3.602
PM7_Back_Donation_Energy_ev	-1.438
PM7_Electrophilicity_ev	1.127816759388039
OPENEYE_Name	(3~{S})-3-amino-1-(cyclopropylamino)heptane-2,2-diol
SMILES	C1CC1NCC(C(CCCC)N)(O)O
Canonical_SMILES	CCCC[C@@H](C(CNC1CC1)(O)O)N
InChI	1/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3
InChI_3D	1S/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:4,5,6,7,1,2,8,3,9,10,11,12,13,14/E:(5,6)(13,14)/rA:36cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1s2;;s4;s5;s6;;s7;s8s9;s9;s3s8;s10;s10;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s13;s14;/rC:;1,0,0;.5,.8682,0;.9468,8.4048,0;.7735,7.4199,0;.6002,6.4351,0;.4269,5.4502,0;-.093,2.4956,0;.2536,4.4653,0;.0803,3.4805,0;1.2385,4.292,0;-.2663,1.5107,0;1.0652,3.3072,0;-.9046,3.6537,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;1.4392,8.3182,0;.4543,8.4915,0;1.0334,8.8972,0;.281,7.5066,0;1.2659,7.3333,0;.1077,6.5217,0;1.0926,6.3484,0;.9193,5.3635,0;-.0655,5.5368,0;-.5854,2.5822,0;.3995,2.4089,0;-.2388,4.552,0;1.4096,3.8222,0;1.5597,4.6752,0;-.7361,1.3395,0;1.2364,2.8374,0;-1.0757,4.1235,0;
Duplicates	DB02408_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p0.sdf