CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01991 (2240)

Formula C₂₂H₄₁NO₇

MW 431.57

InChIKey INAPDIIIYSWKOC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 21

Unbranched_Chain 13

Chiral_Centers 4

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 3.2539

PSA 125.32

MR 114.179

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.06935

PM7_Total_Energy_ev -5509.80163

PM7_Electronic_Energy_ev -49578.57087

PM7_Dipole_Debye 5.64676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.708

PM7_LUMO_Energy_ev 0.35

PM7_COSMO_Area_square_ang 467.7

PM7_COSMO_Volue_cubic_ang 567.7

PM7_Electron_Affinity_ev -0.35

PM7_Ionization_Energy_ev 9.708

PM7_Energy_Gap_ev 10.058

PM7_Global_Hardness_ev 5.029

PM7_Global_Softness_ev 0.19884668920262477

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -1.25725

PM7_Electrophilicity_ev 2.1766793597136607

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-3-hydroxy-5-[2-(hydroxyamino)-2-oxo-ethyl]-2-(hydroxymethyl)tetrahydropyran-4-yl] tetradecanoate

SMILES C(=O)(CC1COC(C(C1OC(=O)CCCCCCCCCCCCC)O)CO)NO

Canonical_SMILES CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO

InChI 1/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/f/h23H

InChI_3D 1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1

AuxInfo 1/1/N:8,12,14,16,18,20,22,21,19,17,15,13,10,9,11,3,4,7,1,2,6,5,23,28,24,25,27,29,26,30/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;;s1s4;s2;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s1;d1;d2;s3s7;s6;s11;s23;s2s5;s3;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;s29;/rC:-1.8031,-2.0885,0;2.1086,-1.169,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;10.4552,-11.1356,0;-1.4629,-1.1481,0;2.7506,-1.9356,0;1.4725,3.1448,0;9.8131,-10.369,0;3.3926,-2.7023,0;9.1711,-9.6023,0;4.0347,-3.469,0;8.529,-8.8356,0;4.6767,-4.2356,0;7.887,-8.069,0;5.3188,-5.0023,0;7.2449,-7.3023,0;5.9608,-5.769,0;6.6029,-6.5356,0;-1.1588,-2.8533,0;-2.7875,-2.264,0;2.4515,-.2296,0;0,2.0104,0;2.5912,.7997,0;1.8182,4.0831,0;-1.499,-3.7936,0;1.1236,-1.3417,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;10.8385,-10.8146,0;10.0718,-11.4567,0;10.7762,-11.519,0;-1.933,-.978,0;-.9927,-1.3182,0;3.1339,-1.6146,0;2.3673,-2.2567,0;1.0033,3.3177,0;1.9417,2.9719,0;9.4298,-10.69,0;10.1964,-10.0479,0;3.776,-2.3813,0;3.0093,-3.0233,0;8.7877,-9.9233,0;9.5544,-9.2813,0;4.418,-3.1479,0;3.6514,-3.79,0;8.1457,-9.1567,0;8.9123,-8.5146,0;5.0601,-3.9146,0;4.2934,-4.5567,0;7.5036,-8.39,0;8.2703,-7.7479,0;5.7021,-4.6813,0;4.9355,-5.3233,0;6.8616,-7.6233,0;7.6283,-6.9813,0;6.3442,-5.4479,0;5.5775,-6.09,0;6.2195,-6.8567,0;6.9862,-6.2146,0;-.6666,-2.7655,0;2.7627,1.2694,0;1.4983,4.4674,0;-1.1769,-4.176,0;

Duplicates DB01991

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01991.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01991.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01991.sdf

Formula	C₂₂H₄₁NO₇
MW	431.57
InChIKey	INAPDIIIYSWKOC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	21
Unbranched_Chain	13
Chiral_Centers	4
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	3.2539
PSA	125.32
MR	114.179
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.06935
PM7_Total_Energy_ev	-5509.80163
PM7_Electronic_Energy_ev	-49578.57087
PM7_Dipole_Debye	5.64676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.708
PM7_LUMO_Energy_ev	0.35
PM7_COSMO_Area_square_ang	467.7
PM7_COSMO_Volue_cubic_ang	567.7
PM7_Electron_Affinity_ev	-0.35
PM7_Ionization_Energy_ev	9.708
PM7_Energy_Gap_ev	10.058
PM7_Global_Hardness_ev	5.029
PM7_Global_Softness_ev	0.19884668920262477
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-1.25725
PM7_Electrophilicity_ev	2.1766793597136607
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-3-hydroxy-5-[2-(hydroxyamino)-2-oxo-ethyl]-2-(hydroxymethyl)tetrahydropyran-4-yl] tetradecanoate
SMILES	C(=O)(CC1COC(C(C1OC(=O)CCCCCCCCCCCCC)O)CO)NO
Canonical_SMILES	CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](CO[C@@H]([C@H]1O)CO)CC(=O)NO
InChI	1/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/f/h23H
InChI_3D	1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1
AuxInfo	1/1/N:8,12,14,16,18,20,22,21,19,17,15,13,10,9,11,3,4,7,1,2,6,5,23,28,24,25,27,29,26,30/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;;s1s4;s2;s7;s8;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s1;d1;d2;s3s7;s6;s11;s23;s2s5;s3;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s27;s28;s29;/rC:-1.8031,-2.0885,0;2.1086,-1.169,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;10.4552,-11.1356,0;-1.4629,-1.1481,0;2.7506,-1.9356,0;1.4725,3.1448,0;9.8131,-10.369,0;3.3926,-2.7023,0;9.1711,-9.6023,0;4.0347,-3.469,0;8.529,-8.8356,0;4.6767,-4.2356,0;7.887,-8.069,0;5.3188,-5.0023,0;7.2449,-7.3023,0;5.9608,-5.769,0;6.6029,-6.5356,0;-1.1588,-2.8533,0;-2.7875,-2.264,0;2.4515,-.2296,0;0,2.0104,0;2.5912,.7997,0;1.8182,4.0831,0;-1.499,-3.7936,0;1.1236,-1.3417,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;10.8385,-10.8146,0;10.0718,-11.4567,0;10.7762,-11.519,0;-1.933,-.978,0;-.9927,-1.3182,0;3.1339,-1.6146,0;2.3673,-2.2567,0;1.0033,3.3177,0;1.9417,2.9719,0;9.4298,-10.69,0;10.1964,-10.0479,0;3.776,-2.3813,0;3.0093,-3.0233,0;8.7877,-9.9233,0;9.5544,-9.2813,0;4.418,-3.1479,0;3.6514,-3.79,0;8.1457,-9.1567,0;8.9123,-8.5146,0;5.0601,-3.9146,0;4.2934,-4.5567,0;7.5036,-8.39,0;8.2703,-7.7479,0;5.7021,-4.6813,0;4.9355,-5.3233,0;6.8616,-7.6233,0;7.6283,-6.9813,0;6.3442,-5.4479,0;5.5775,-6.09,0;6.2195,-6.8567,0;6.9862,-6.2146,0;-.6666,-2.7655,0;2.7627,1.2694,0;1.4983,4.4674,0;-1.1769,-4.176,0;
Duplicates	DB01991
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01991.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01991.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01991.sdf