CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13581_s0_p7 (11346)

Formula C₂₀H₃₈NO₃

MW 340.53

InChIKey XPYLKZZOBVLVHB-FGCOWZPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 2.3444

PSA 50.97

MR 100.665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.11198

PM7_Total_Energy_ev -4037.35567

PM7_Electronic_Energy_ev -36964.87132

PM7_Dipole_Debye 18.5465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.317

PM7_LUMO_Energy_ev -3.751

PM7_COSMO_Area_square_ang 382.01

PM7_COSMO_Volue_cubic_ang 465.05

PM7_Electron_Affinity_ev 3.751

PM7_Ionization_Energy_ev 12.317

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -8.034

PM7_Electronigativity_ev 8.034

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 7.535040392248424

OPENEYE_Name [(2~{R})-2-[(1~{S},2~{S})-2-cyclohexyl-2-hydroxy-cyclohexanecarbonyl]oxypropyl]-diethyl-ammonium

SMILES C(=O)(C1CCCCC1(C2CCCCC2)O)OC(C)C[NH+](CC)CC

Canonical_SMILES CC[NH+](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/p+1/fC20H38NO3/h21H/q+1

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/p+1/t16-,18-,20+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;4.4052,7.5998,0;2.0851,9.2175,0;2.963,4.2952,0;3.4207,7.4242,0;2.2607,8.2331,0;2.6118,6.2642,0;2.7874,5.2797,0;2.4363,7.2486,0;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;4.3174,8.092,0;4.493,7.1076,0;4.8974,7.6876,0;2.5773,9.3053,0;1.9973,9.7098,0;1.5929,9.1298,0;2.4708,4.2074,0;3.4553,4.383,0;3.0508,3.803,0;3.5085,6.932,0;3.3329,7.9164,0;1.7684,8.1453,0;2.7529,8.3209,0;3.1041,6.3519,0;2.1196,6.1764,0;3.2797,5.3675,0;-2.7473,2.0982,0;1.944,7.1608,0;

Duplicates DB13581_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p7.sdf

Formula	C₂₀H₃₈NO₃
MW	340.53
InChIKey	XPYLKZZOBVLVHB-FGCOWZPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	2.3444
PSA	50.97
MR	100.665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.11198
PM7_Total_Energy_ev	-4037.35567
PM7_Electronic_Energy_ev	-36964.87132
PM7_Dipole_Debye	18.5465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.317
PM7_LUMO_Energy_ev	-3.751
PM7_COSMO_Area_square_ang	382.01
PM7_COSMO_Volue_cubic_ang	465.05
PM7_Electron_Affinity_ev	3.751
PM7_Ionization_Energy_ev	12.317
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-8.034
PM7_Electronigativity_ev	8.034
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	7.535040392248424
OPENEYE_Name	[(2~{R})-2-[(1~{S},2~{S})-2-cyclohexyl-2-hydroxy-cyclohexanecarbonyl]oxypropyl]-diethyl-ammonium
SMILES	C(=O)(C1CCCCC1(C2CCCCC2)O)OC(C)C[NH+](CC)CC
Canonical_SMILES	CC[NH+](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/p+1/fC20H38NO3/h21H/q+1
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/p+1/t16-,18-,20+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;4.4052,7.5998,0;2.0851,9.2175,0;2.963,4.2952,0;3.4207,7.4242,0;2.2607,8.2331,0;2.6118,6.2642,0;2.7874,5.2797,0;2.4363,7.2486,0;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;4.3174,8.092,0;4.493,7.1076,0;4.8974,7.6876,0;2.5773,9.3053,0;1.9973,9.7098,0;1.5929,9.1298,0;2.4708,4.2074,0;3.4553,4.383,0;3.0508,3.803,0;3.5085,6.932,0;3.3329,7.9164,0;1.7684,8.1453,0;2.7529,8.3209,0;3.1041,6.3519,0;2.1196,6.1764,0;3.2797,5.3675,0;-2.7473,2.0982,0;1.944,7.1608,0;
Duplicates	DB13581_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13581_s0_p7.sdf