CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02408_p7 (2678)

Formula C₁₀H₂₄N₂O₂

MW 204.31

InChIKey AYBDGNNJGBFOBQ-RZPJYOABNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 38

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP -1.8062

PSA 84.71

MR 58.4561

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 268.94862

PM7_Total_Energy_ev -2499.19317

PM7_Electronic_Energy_ev -16567.79062

PM7_Dipole_Debye 7.81516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.852

PM7_LUMO_Energy_ev -7.342

PM7_COSMO_Area_square_ang 267.5

PM7_COSMO_Volue_cubic_ang 284.49

PM7_Electron_Affinity_ev 7.342

PM7_Ionization_Energy_ev 16.852

PM7_Energy_Gap_ev 9.51

PM7_Global_Hardness_ev 4.755

PM7_Global_Softness_ev 0.2103049421661409

PM7_Chemical_Potential_ev -12.097

PM7_Electronigativity_ev 12.097

PM7_Back_Donation_Energy_ev -1.18875

PM7_Electrophilicity_ev 15.387740168243953

OPENEYE_Name [(3~{S})-3-azaniumyl-2,2-dihydroxy-heptyl]-cyclopropyl-ammonium

SMILES C1CC1[NH2+]CC(C(CCCC)[NH3+])(O)O

Canonical_SMILES CCCC[C@@H](C(C[NH2+]C1CC1)(O)O)[NH3+]

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/p+2/fC10H24N2O2/h11-12H/q+2

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/p+2/t9-/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,2,8,3,9,10,11,12,13,14/E:(5,6)(13,14)/F:m/E:m/rA:38cCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;/rC:;1,0,0;.5,.8682,0;-5.6302,6.0083,0;-4.8639,5.3658,0;-4.0977,4.7233,0;-3.3314,4.0808,0;-1.0326,2.1532,0;-2.5651,3.4382,0;-1.7988,2.7957,0;-1.9226,4.2045,0;-.2663,1.5107,0;-2.4413,2.0295,0;-1.1563,3.562,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-5.9515,5.6251,0;-5.309,6.3914,0;-6.0134,6.3295,0;-4.5427,5.7489,0;-5.1852,4.9826,0;-3.7764,5.1064,0;-4.4189,4.3401,0;-3.0101,4.4639,0;-3.6526,3.6976,0;-.7113,2.5364,0;-1.3538,1.7701,0;-2.8864,3.0551,0;-2.3057,4.5258,0;-1.5395,3.8833,0;-.5875,1.1276,0;-2.2702,1.5597,0;-.6639,3.4754,0;-1.6013,4.5877,0;.055,1.8938,0;

Duplicates DB02408_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p7.sdf

Formula	C₁₀H₂₄N₂O₂
MW	204.31
InChIKey	AYBDGNNJGBFOBQ-RZPJYOABNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	38
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	-1.8062
PSA	84.71
MR	58.4561
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	268.94862
PM7_Total_Energy_ev	-2499.19317
PM7_Electronic_Energy_ev	-16567.79062
PM7_Dipole_Debye	7.81516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.852
PM7_LUMO_Energy_ev	-7.342
PM7_COSMO_Area_square_ang	267.5
PM7_COSMO_Volue_cubic_ang	284.49
PM7_Electron_Affinity_ev	7.342
PM7_Ionization_Energy_ev	16.852
PM7_Energy_Gap_ev	9.51
PM7_Global_Hardness_ev	4.755
PM7_Global_Softness_ev	0.2103049421661409
PM7_Chemical_Potential_ev	-12.097
PM7_Electronigativity_ev	12.097
PM7_Back_Donation_Energy_ev	-1.18875
PM7_Electrophilicity_ev	15.387740168243953
OPENEYE_Name	[(3~{S})-3-azaniumyl-2,2-dihydroxy-heptyl]-cyclopropyl-ammonium
SMILES	C1CC1[NH2+]CC(C(CCCC)[NH3+])(O)O
Canonical_SMILES	CCCC[C@@H](C(C[NH2+]C1CC1)(O)O)[NH3+]
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/p+2/fC10H24N2O2/h11-12H/q+2
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/p+2/t9-/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,2,8,3,9,10,11,12,13,14/E:(5,6)(13,14)/F:m/E:m/rA:38cCCCCCCCCCCN+N+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s11;s12;/rC:;1,0,0;.5,.8682,0;-5.6302,6.0083,0;-4.8639,5.3658,0;-4.0977,4.7233,0;-3.3314,4.0808,0;-1.0326,2.1532,0;-2.5651,3.4382,0;-1.7988,2.7957,0;-1.9226,4.2045,0;-.2663,1.5107,0;-2.4413,2.0295,0;-1.1563,3.562,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-5.9515,5.6251,0;-5.309,6.3914,0;-6.0134,6.3295,0;-4.5427,5.7489,0;-5.1852,4.9826,0;-3.7764,5.1064,0;-4.4189,4.3401,0;-3.0101,4.4639,0;-3.6526,3.6976,0;-.7113,2.5364,0;-1.3538,1.7701,0;-2.8864,3.0551,0;-2.3057,4.5258,0;-1.5395,3.8833,0;-.5875,1.1276,0;-2.2702,1.5597,0;-.6639,3.4754,0;-1.6013,4.5877,0;.055,1.8938,0;
Duplicates	DB02408_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02408_p7.sdf