CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01970 (2215)

Formula C₁₇H₃₅NO₇

MW 365.47

InChIKey REPLXGVUTGZQCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 22

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 8

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -0.65

logP -1.0062

PSA 141.69

MR 93.8998

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -347.02569

PM7_Total_Energy_ev -4815.001

PM7_Electronic_Energy_ev -37725.55456

PM7_Dipole_Debye 4.3839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.355

PM7_LUMO_Energy_ev 1.227

PM7_COSMO_Area_square_ang 422.48

PM7_COSMO_Volue_cubic_ang 474.49

PM7_Electron_Affinity_ev -1.227

PM7_Ionization_Energy_ev 9.355

PM7_Energy_Gap_ev 10.582

PM7_Global_Hardness_ev 5.291

PM7_Global_Softness_ev 0.189000189000189

PM7_Chemical_Potential_ev -4.064

PM7_Electronigativity_ev 4.064

PM7_Back_Donation_Energy_ev -1.32275

PM7_Electrophilicity_ev 1.5607726327726328

OPENEYE_Name ~{N}-(2-hydroxyethyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S})-2,3,4,5,6-pentahydroxyhexyl]nonanamide

SMILES C(=O)(CCCCCCCC)N(CCO)CC(C(C(C(CO)O)O)O)O

Canonical_SMILES OCCN(C(=O)CCCCCCCC)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O

InChI 1/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3

InChI_3D 1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14+,16-,17+/m1/s1

AuxInfo 1/0/N:2,4,6,8,9,7,5,3,10,12,11,13,14,15,1,16,17,18,20,21,22,23,19,24,25/rA:60cCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;;;s10;;s11;s13;s14;s15s16;s1s10s11;d1;s12;s13;s14;s15;s16;s17;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,.866,0;0,1.7321,0;-2.5,.866,0;2.5,6.0622,0;.5,2.5981,0;2,5.1962,0;1,3.4641,0;1.5,4.3301,0;-.5,.866,0;1,0,0;-3.5,.866,0;3,6.9282,0;-.366,3.0981,0;2.866,4.6962,0;1.866,2.9641,0;.634,4.8301,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.5,1.366,0;-1.5,.366,0;.433,1.4821,0;-.433,1.9821,0;-2.5,.366,0;-2.5,1.366,0;2.067,6.3122,0;2.933,5.8122,0;.933,2.3481,0;1.567,5.4462,0;.567,3.7141,0;1.933,4.0801,0;-3.75,.433,0;2.75,7.3612,0;-.799,2.8481,0;3.299,4.9462,0;1.866,2.4641,0;.634,5.3301,0;

Duplicates DB01970

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01970.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01970.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01970.sdf

Formula	C₁₇H₃₅NO₇
MW	365.47
InChIKey	REPLXGVUTGZQCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	22
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	8
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-0.65
logP	-1.0062
PSA	141.69
MR	93.8998
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-347.02569
PM7_Total_Energy_ev	-4815.001
PM7_Electronic_Energy_ev	-37725.55456
PM7_Dipole_Debye	4.3839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.355
PM7_LUMO_Energy_ev	1.227
PM7_COSMO_Area_square_ang	422.48
PM7_COSMO_Volue_cubic_ang	474.49
PM7_Electron_Affinity_ev	-1.227
PM7_Ionization_Energy_ev	9.355
PM7_Energy_Gap_ev	10.582
PM7_Global_Hardness_ev	5.291
PM7_Global_Softness_ev	0.189000189000189
PM7_Chemical_Potential_ev	-4.064
PM7_Electronigativity_ev	4.064
PM7_Back_Donation_Energy_ev	-1.32275
PM7_Electrophilicity_ev	1.5607726327726328
OPENEYE_Name	~{N}-(2-hydroxyethyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S})-2,3,4,5,6-pentahydroxyhexyl]nonanamide
SMILES	C(=O)(CCCCCCCC)N(CCO)CC(C(C(C(CO)O)O)O)O
Canonical_SMILES	OCCN(C(=O)CCCCCCCC)C[C@H]([C@H]([C@H]([C@H](CO)O)O)O)O
InChI	1/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3
InChI_3D	1S/C17H35NO7/c1-2-3-4-5-6-7-8-15(23)18(9-10-19)11-13(21)16(24)17(25)14(22)12-20/h13-14,16-17,19-22,24-25H,2-12H2,1H3/t13-,14+,16-,17+/m1/s1
AuxInfo	1/0/N:2,4,6,8,9,7,5,3,10,12,11,13,14,15,1,16,17,18,20,21,22,23,19,24,25/rA:60cCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7s8;;;s10;;s11;s13;s14;s15s16;s1s10s11;d1;s12;s13;s14;s15;s16;s17;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;s25;/rC:;-4,-6.9282,0;-.5,-.866,0;-3.5,-6.0622,0;-1,-1.7321,0;-3,-5.1962,0;-1.5,-2.5981,0;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,.866,0;0,1.7321,0;-2.5,.866,0;2.5,6.0622,0;.5,2.5981,0;2,5.1962,0;1,3.4641,0;1.5,4.3301,0;-.5,.866,0;1,0,0;-3.5,.866,0;3,6.9282,0;-.366,3.0981,0;2.866,4.6962,0;1.866,2.9641,0;.634,4.8301,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.5,1.366,0;-1.5,.366,0;.433,1.4821,0;-.433,1.9821,0;-2.5,.366,0;-2.5,1.366,0;2.067,6.3122,0;2.933,5.8122,0;.933,2.3481,0;1.567,5.4462,0;.567,3.7141,0;1.933,4.0801,0;-3.75,.433,0;2.75,7.3612,0;-.799,2.8481,0;3.299,4.9462,0;1.866,2.4641,0;.634,5.3301,0;
Duplicates	DB01970
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01970.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01970.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01970.sdf