CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06217_p7 (5733)

Formula C₂₀H₃₂NO₄

MW 350.48

InChIKey VBHQKCBVWWUUKN-CMKZAUHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.7928

PSA 52.36

MR 103.061

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.22018

PM7_Total_Energy_ev -4249.15246

PM7_Electronic_Energy_ev -36568.05448

PM7_Dipole_Debye 15.93094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.414

PM7_LUMO_Energy_ev -3.46

PM7_COSMO_Area_square_ang 372.51

PM7_COSMO_Volue_cubic_ang 456.12

PM7_Electron_Affinity_ev 3.46

PM7_Ionization_Energy_ev 10.414

PM7_Energy_Gap_ev 6.954

PM7_Global_Hardness_ev 3.477

PM7_Global_Softness_ev 0.2876042565429968

PM7_Chemical_Potential_ev -6.937

PM7_Electronigativity_ev 6.937

PM7_Back_Donation_Energy_ev -0.86925

PM7_Electrophilicity_ev 6.92004155881507

OPENEYE_Name (1~{S},3~{R})-1-[(1~{R},2~{R})-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-1-ium-3-ol

SMILES c1cc(c(cc1CCOC2CCCCC2[NH+]3CCC(C3)O)OC)OC

Canonical_SMILES COc1cc(CCO[C@@H]2CCCC[C@H]2[N@H+]2CC[C@H](C2)O)ccc1OC

InChI 1/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/p+1/fC20H32NO4/h21H/q+1

InChI_3D 1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/p+1/t16-,17-,18-/m1/s1

AuxInfo 1/1/N:17,18,7,8,9,10,1,2,11,19,12,20,3,13,4,16,14,15,5,6,21,22,23,24,25/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;s11;;s9;s10s14;s11s13;;;s4;s19;s12s13s14;s16;s5s17;s6s18;s15s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s21;/rC:5.4936,3.6617,0;6.471,3.8732,0;5.1217,5.3565,0;4.8174,4.3984,0;6.7753,4.8312,0;6.1022,5.5777,0;-1.6015,4.3064,0;-.7582,4.8439,0;-1.5634,3.3071,0;.1322,4.3774,0;;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;.1793,3.3734,0;1.0015,0,0;8.4245,4.3021,0;7.3816,6.7452,0;3.841,4.1826,0;2.8645,3.9668,0;.5008,1.5426,0;2.7127,-.3666,0;7.7527,5.0427,0;6.4049,6.5308,0;1.8881,3.751,0;5.3422,3.1851,0;6.8075,3.5034,0;4.7836,5.7248,0;-2.09,4.1999,0;-1.7921,4.7686,0;-1.0958,5.2128,0;-.4532,5.2401,0;-1.7155,2.8307,0;-2.0588,3.3746,0;.2828,4.8542,0;.628,4.3128,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.9792,2.4453,0;.3685,2.9106,0;.9488,-.4972,0;8.0542,3.9661,0;8.7949,4.638,0;8.7604,3.9317,0;7.4888,6.2568,0;7.2744,7.2336,0;7.87,6.8524,0;3.9489,3.6944,0;3.7331,4.6708,0;2.9724,3.4786,0;2.7566,4.455,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates DB06217_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p7.sdf

Formula	C₂₀H₃₂NO₄
MW	350.48
InChIKey	VBHQKCBVWWUUKN-CMKZAUHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.7928
PSA	52.36
MR	103.061
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.22018
PM7_Total_Energy_ev	-4249.15246
PM7_Electronic_Energy_ev	-36568.05448
PM7_Dipole_Debye	15.93094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.414
PM7_LUMO_Energy_ev	-3.46
PM7_COSMO_Area_square_ang	372.51
PM7_COSMO_Volue_cubic_ang	456.12
PM7_Electron_Affinity_ev	3.46
PM7_Ionization_Energy_ev	10.414
PM7_Energy_Gap_ev	6.954
PM7_Global_Hardness_ev	3.477
PM7_Global_Softness_ev	0.2876042565429968
PM7_Chemical_Potential_ev	-6.937
PM7_Electronigativity_ev	6.937
PM7_Back_Donation_Energy_ev	-0.86925
PM7_Electrophilicity_ev	6.92004155881507
OPENEYE_Name	(1~{S},3~{R})-1-[(1~{R},2~{R})-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-1-ium-3-ol
SMILES	c1cc(c(cc1CCOC2CCCCC2[NH+]3CCC(C3)O)OC)OC
Canonical_SMILES	COc1cc(CCO[C@@H]2CCCC[C@H]2[N@H+]2CC[C@H](C2)O)ccc1OC
InChI	1/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/p+1/fC20H32NO4/h21H/q+1
InChI_3D	1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/p+1/t16-,17-,18-/m1/s1
AuxInfo	1/1/N:17,18,7,8,9,10,1,2,11,19,12,20,3,13,4,16,14,15,5,6,21,22,23,24,25/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;;s11;;s9;s10s14;s11s13;;;s4;s19;s12s13s14;s16;s5s17;s6s18;s15s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s22;s21;/rC:5.4936,3.6617,0;6.471,3.8732,0;5.1217,5.3565,0;4.8174,4.3984,0;6.7753,4.8312,0;6.1022,5.5777,0;-1.6015,4.3064,0;-.7582,4.8439,0;-1.5634,3.3071,0;.1322,4.3774,0;;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;.1793,3.3734,0;1.0015,0,0;8.4245,4.3021,0;7.3816,6.7452,0;3.841,4.1826,0;2.8645,3.9668,0;.5008,1.5426,0;2.7127,-.3666,0;7.7527,5.0427,0;6.4049,6.5308,0;1.8881,3.751,0;5.3422,3.1851,0;6.8075,3.5034,0;4.7836,5.7248,0;-2.09,4.1999,0;-1.7921,4.7686,0;-1.0958,5.2128,0;-.4532,5.2401,0;-1.7155,2.8307,0;-2.0588,3.3746,0;.2828,4.8542,0;.628,4.3128,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.9792,2.4453,0;.3685,2.9106,0;.9488,-.4972,0;8.0542,3.9661,0;8.7949,4.638,0;8.7604,3.9317,0;7.4888,6.2568,0;7.2744,7.2336,0;7.87,6.8524,0;3.9489,3.6944,0;3.7331,4.6708,0;2.9724,3.4786,0;2.7566,4.455,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	DB06217_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06217_p7.sdf