CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13581_s0_p0 (11345)

Formula C₂₀H₃₇NO₃

MW 339.52

InChIKey XPYLKZZOBVLVHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 3.7615

PSA 49.77

MR 99.4068

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.67079

PM7_Total_Energy_ev -4030.04199

PM7_Electronic_Energy_ev -36252.23193

PM7_Dipole_Debye 1.9951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev 0.868

PM7_COSMO_Area_square_ang 380.5

PM7_COSMO_Volue_cubic_ang 465.55

PM7_Electron_Affinity_ev -0.868

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 9.521

PM7_Global_Hardness_ev 4.7605

PM7_Global_Softness_ev 0.2100619682806428

PM7_Chemical_Potential_ev -3.8925

PM7_Electronigativity_ev 3.8925

PM7_Back_Donation_Energy_ev -1.190125

PM7_Electrophilicity_ev 1.5913828641949375

OPENEYE_Name [(1~{R})-2-(diethylamino)-1-methyl-ethyl] (1~{S},2~{S})-2-cyclohexyl-2-hydroxy-cyclohexanecarboxylate

SMILES C(=O)(C1CCCCC1(C2CCCCC2)O)OC(C)CN(CC)CC

Canonical_SMILES CCN(C[C@H](OC(=O)[C@H]1CCCC[C@]1(O)C1CCCCC1)C)CC

InChI 1/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3

InChI_3D 1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16-,18-,20+/m1/s1

AuxInfo 1/0/N:14,15,16,17,18,2,4,5,3,6,8,9,7,10,19,20,12,11,1,13,21,22,23,24/E:(1,2)(4,5)(7,8)(11,12)/rA:61cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s5;s6;s1s7;s8s9;s10s11s12;;;;s14;s15;;s16s19;s17s18s19;d1;s13;s1s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:1.4628,4.1637,0;;-1.1275,5.3592,0;-.8675,.4975,0;.8675,.4975,0;-1.995,4.8617,0;-.26,4.8617,0;-.8675,1.5027,0;.8675,1.5027,0;-1.995,3.8565,0;-.26,3.8565,0;0,2.0104,0;-1.1275,3.3488,0;6.0449,4.1013,0;5.4367,7.5116,0;2.963,4.2952,0;5.4007,4.8661,0;5.0965,6.5712,0;3.7719,5.4553,0;2.7874,5.2797,0;4.7564,5.6309,0;2.1071,3.399,0;-2.255,2.0104,0;1.803,5.1041,0;.321,-.3833,0;-.321,-.3833,0;-.8065,5.7425,0;-1.4485,5.7425,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1651,5.3318,0;-2.4875,4.7753,0;.2325,4.7753,0;-.0899,5.3318,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4872,3.9443,0;-2.1679,3.3873,0;-.0872,3.3873,0;.3221,2.3928,0;5.6626,3.7792,0;6.3671,3.7189,0;6.4273,4.4235,0;5.9069,7.3415,0;4.9665,7.6817,0;5.6068,7.9818,0;2.4708,4.2074,0;3.4553,4.383,0;3.0508,3.803,0;5.0183,4.5439,0;5.783,5.1882,0;4.6263,6.7413,0;5.5667,6.4011,0;3.6841,5.9475,0;3.8597,4.963,0;2.6996,5.7719,0;-2.7473,2.0982,0;

Duplicates DB13581_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p0.sdf

Formula	C₂₀H₃₇NO₃
MW	339.52
InChIKey	XPYLKZZOBVLVHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	3.7615
PSA	49.77
MR	99.4068
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.67079
PM7_Total_Energy_ev	-4030.04199
PM7_Electronic_Energy_ev	-36252.23193
PM7_Dipole_Debye	1.9951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	0.868
PM7_COSMO_Area_square_ang	380.5
PM7_COSMO_Volue_cubic_ang	465.55
PM7_Electron_Affinity_ev	-0.868
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	9.521
PM7_Global_Hardness_ev	4.7605
PM7_Global_Softness_ev	0.2100619682806428
PM7_Chemical_Potential_ev	-3.8925
PM7_Electronigativity_ev	3.8925
PM7_Back_Donation_Energy_ev	-1.190125
PM7_Electrophilicity_ev	1.5913828641949375
OPENEYE_Name	[(1~{R})-2-(diethylamino)-1-methyl-ethyl] (1~{S},2~{S})-2-cyclohexyl-2-hydroxy-cyclohexanecarboxylate
SMILES	C(=O)(C1CCCCC1(C2CCCCC2)O)OC(C)CN(CC)CC
Canonical_SMILES	CCN(C[C@H](OC(=O)[C@H]1CCCC[C@]1(O)C1CCCCC1)C)CC
InChI	1/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3
InChI_3D	1S/C20H37NO3/c1-4-21(5-2)15-16(3)24-19(22)18-13-9-10-14-20(18,23)17-11-7-6-8-12-17/h16-18,23H,4-15H2,1-3H3/t16-,18-,20+/m1/s1
AuxInfo	1/0/N:14,15,16,17,18,2,4,5,3,6,8,9,7,10,19,20,12,11,1,13,21,22,23,24/E:(1,2)(4,5)(7,8)(11,12)/rA:61cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3;s3;s4;s5;s6;s1s7;s8s9;s10s11s12;;;;s14;s15;;s16s19;s17s18s19;d1;s13;s1s20;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;/rC:1.4628,4.1637,0;;-1.1275,5.3592,0;-.8675,.4975,0;.8675,.4975,0;-1.995,4.8617,0;-.26,4.8617,0;-.8675,1.5027,0;.8675,1.5027,0;-1.995,3.8565,0;-.26,3.8565,0;0,2.0104,0;-1.1275,3.3488,0;6.0449,4.1013,0;5.4367,7.5116,0;2.963,4.2952,0;5.4007,4.8661,0;5.0965,6.5712,0;3.7719,5.4553,0;2.7874,5.2797,0;4.7564,5.6309,0;2.1071,3.399,0;-2.255,2.0104,0;1.803,5.1041,0;.321,-.3833,0;-.321,-.3833,0;-.8065,5.7425,0;-1.4485,5.7425,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.1651,5.3318,0;-2.4875,4.7753,0;.2325,4.7753,0;-.0899,5.3318,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.4872,3.9443,0;-2.1679,3.3873,0;-.0872,3.3873,0;.3221,2.3928,0;5.6626,3.7792,0;6.3671,3.7189,0;6.4273,4.4235,0;5.9069,7.3415,0;4.9665,7.6817,0;5.6068,7.9818,0;2.4708,4.2074,0;3.4553,4.383,0;3.0508,3.803,0;5.0183,4.5439,0;5.783,5.1882,0;4.6263,6.7413,0;5.5667,6.4011,0;3.6841,5.9475,0;3.8597,4.963,0;2.6996,5.7719,0;-2.7473,2.0982,0;
Duplicates	DB13581_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p0.sdf