CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13588_s0_p7 (11355)

Formula C₂₄H₃₄NO₃

MW 384.54

InChIKey KBAFPSLPKGSANY-BLFWJCSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 3.0355

PSA 39.97

MR 115.815

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.82658

PM7_Total_Energy_ev -4472.70983

PM7_Electronic_Energy_ev -40096.64138

PM7_Dipole_Debye 21.66222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.301

PM7_LUMO_Energy_ev -3.9

PM7_COSMO_Area_square_ang 437.4

PM7_COSMO_Volue_cubic_ang 508.8

PM7_Electron_Affinity_ev 3.9

PM7_Ionization_Energy_ev 10.301

PM7_Energy_Gap_ev 6.401

PM7_Global_Hardness_ev 3.2005

PM7_Global_Softness_ev 0.3124511795032026

PM7_Chemical_Potential_ev -7.1005

PM7_Electronigativity_ev 7.1005

PM7_Back_Donation_Energy_ev -0.800125

PM7_Electrophilicity_ev 7.876441220121856

OPENEYE_Name diethyl-[2-[(2~{S})-2-(1-naphthylmethyl)-3-[(2~{S})-tetrahydrofuran-2-yl]propanoyl]oxyethyl]ammonium

SMILES c1ccc2c(c1)cccc2CC(C(=O)OCC[NH+](CC)CC)CC3CCCO3

Canonical_SMILES CC[NH+](CCOC(=O)[C@@H](Cc1cccc2c1cccc2)C[C@@H]1CCCO1)CC

InChI 1/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3/p+1/fC24H34NO3/h25H/q+1

InChI_3D 1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3/p+1/t21-,22-/m0/s1

AuxInfo 1/1/N:16,17,20,21,1,2,3,12,4,6,7,13,5,22,14,23,18,19,8,10,24,15,9,11,25,26,27,28/E:(1,2)(3,4)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s12;s12;s13;;;s10;s15;s16;s17;;s22;s11s18s19;s20s21s22;d11;s14s15;s11s23;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:6.3259,4.4117,0;5.8198,3.5426,0;3.322,6.1584,0;5.8264,5.2786,0;4.8143,3.5406,0;4.3269,6.1531,0;2.8171,5.2887,0;4.8248,5.2859,0;4.3198,4.4161,0;3.317,4.4138,0;1.4497,3.1837,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.378,5.5538,0;.3549,6.283,0;2.8161,3.5483,0;1.8142,1.8173,0;-1.5125,5.0529,0;-.146,5.4175,0;-1.1479,3.6865,0;-.2824,3.1856,0;2.3151,2.6828,0;-.647,4.552,0;1.4507,4.1837,0;.5008,1.5426,0;.5831,2.6846,0;6.8259,4.4105,0;6.0694,3.1094,0;3.0737,6.5924,0;6.0782,5.7106,0;4.5626,3.1085,0;4.5786,6.5852,0;2.3171,5.2904,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.6284,5.1211,0;-2.1275,5.9866,0;-2.8107,5.8043,0;-.0779,6.5334,0;.7876,6.0325,0;.6053,6.7157,0;3.2488,3.2978,0;2.3833,3.7987,0;1.3815,2.0678,0;2.247,1.5668,0;-1.7629,4.6201,0;-1.262,5.4856,0;-.5788,5.6679,0;.2867,5.167,0;-1.5806,3.9369,0;-1.3984,3.2537,0;-.0319,3.6183,0;-.5329,2.7528,0;2.7479,2.4323,0;-.2142,4.3015,0;

Duplicates DB13588_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p7.sdf

Formula	C₂₄H₃₄NO₃
MW	384.54
InChIKey	KBAFPSLPKGSANY-BLFWJCSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	3.0355
PSA	39.97
MR	115.815
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.82658
PM7_Total_Energy_ev	-4472.70983
PM7_Electronic_Energy_ev	-40096.64138
PM7_Dipole_Debye	21.66222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.301
PM7_LUMO_Energy_ev	-3.9
PM7_COSMO_Area_square_ang	437.4
PM7_COSMO_Volue_cubic_ang	508.8
PM7_Electron_Affinity_ev	3.9
PM7_Ionization_Energy_ev	10.301
PM7_Energy_Gap_ev	6.401
PM7_Global_Hardness_ev	3.2005
PM7_Global_Softness_ev	0.3124511795032026
PM7_Chemical_Potential_ev	-7.1005
PM7_Electronigativity_ev	7.1005
PM7_Back_Donation_Energy_ev	-0.800125
PM7_Electrophilicity_ev	7.876441220121856
OPENEYE_Name	diethyl-[2-[(2~{S})-2-(1-naphthylmethyl)-3-[(2~{S})-tetrahydrofuran-2-yl]propanoyl]oxyethyl]ammonium
SMILES	c1ccc2c(c1)cccc2CC(C(=O)OCC[NH+](CC)CC)CC3CCCO3
Canonical_SMILES	CC[NH+](CCOC(=O)[C@@H](Cc1cccc2c1cccc2)C[C@@H]1CCCO1)CC
InChI	1/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3/p+1/fC24H34NO3/h25H/q+1
InChI_3D	1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3/p+1/t21-,22-/m0/s1
AuxInfo	1/1/N:16,17,20,21,1,2,3,12,4,6,7,13,5,22,14,23,18,19,8,10,24,15,9,11,25,26,27,28/E:(1,2)(3,4)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;s12;s12;s13;;;s10;s15;s16;s17;;s22;s11s18s19;s20s21s22;d11;s14s15;s11s23;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:6.3259,4.4117,0;5.8198,3.5426,0;3.322,6.1584,0;5.8264,5.2786,0;4.8143,3.5406,0;4.3269,6.1531,0;2.8171,5.2887,0;4.8248,5.2859,0;4.3198,4.4161,0;3.317,4.4138,0;1.4497,3.1837,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.378,5.5538,0;.3549,6.283,0;2.8161,3.5483,0;1.8142,1.8173,0;-1.5125,5.0529,0;-.146,5.4175,0;-1.1479,3.6865,0;-.2824,3.1856,0;2.3151,2.6828,0;-.647,4.552,0;1.4507,4.1837,0;.5008,1.5426,0;.5831,2.6846,0;6.8259,4.4105,0;6.0694,3.1094,0;3.0737,6.5924,0;6.0782,5.7106,0;4.5626,3.1085,0;4.5786,6.5852,0;2.3171,5.2904,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-2.6284,5.1211,0;-2.1275,5.9866,0;-2.8107,5.8043,0;-.0779,6.5334,0;.7876,6.0325,0;.6053,6.7157,0;3.2488,3.2978,0;2.3833,3.7987,0;1.3815,2.0678,0;2.247,1.5668,0;-1.7629,4.6201,0;-1.262,5.4856,0;-.5788,5.6679,0;.2867,5.167,0;-1.5806,3.9369,0;-1.3984,3.2537,0;-.0319,3.6183,0;-.5329,2.7528,0;2.7479,2.4323,0;-.2142,4.3015,0;
Duplicates	DB13588_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13588_s0_p7.sdf