CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11269 (9086)

Formula C₂₄H₃₁NO₄

MW 397.51

InChIKey FDATWRLUYRHCJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.87

logP 5.2065

PSA 66.84

MR 117.475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.99795

PM7_Total_Energy_ev -4733.86809

PM7_Electronic_Energy_ev -43368.67056

PM7_Dipole_Debye 6.78094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.24

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 407.54

PM7_COSMO_Volue_cubic_ang 522.07

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 8.24

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 2.5316687532603024

OPENEYE_Name hexyl 2-[4-(diethylamino)-2-hydroxy-benzoyl]benzoate

SMILES c1ccc(c(c1)C(=O)c2ccc(cc2O)N(CC)CC)C(=O)OCCCCCC

Canonical_SMILES CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(cc1O)N(CC)CC

InChI 1/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3

InChI_3D 1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3

AuxInfo 1/0/N:15,16,17,18,22,23,19,20,1,2,21,3,4,6,5,24,7,11,8,9,10,12,13,14,25,28,26,27,29/E:(2,3)(5,6)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;s8s10;s9;;;;s15;s18;s19;s20;s16;s17;s21;s11s22s23;d13;d14;s12;s14s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.242,.1155,0;4.1066,-.3871,0;4.9829,1.1104,0;.8675,1.5027,0;0,2.0104,0;3.248,1.1207,0;4.977,.1053,0;4.1184,1.6232,0;1.735,2.0001,0;0,3.0104,0;.866,9.5104,0;7.5787,.5861,0;5.8246,-2.401,0;.866,8.5104,0;.866,7.5104,0;.866,6.5104,0;.866,5.5104,0;6.709,.0925,0;5.832,-1.4011,0;.866,4.5104,0;5.8393,-.4011,0;1.7379,3.0001,0;-.866,3.5104,0;4.1243,2.6232,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8079,-.1326,0;4.1036,-.8871,0;5.4181,1.3566,0;1.366,9.5104,0;.366,9.5104,0;.866,10.0104,0;7.3319,1.021,0;7.8255,.1513,0;8.0135,.833,0;6.3246,-2.4047,0;5.3246,-2.3974,0;5.8209,-2.901,0;.366,8.5104,0;1.366,8.5104,0;.366,7.5104,0;1.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,5.5104,0;1.366,5.5104,0;6.4622,.5274,0;6.9558,-.3423,0;5.332,-1.3974,0;6.332,-1.4047,0;.366,4.5104,0;1.366,4.5104,0;3.6928,2.8758,0;

Duplicates DB11269

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11269.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11269.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11269.sdf

Formula	C₂₄H₃₁NO₄
MW	397.51
InChIKey	FDATWRLUYRHCJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.87
logP	5.2065
PSA	66.84
MR	117.475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.99795
PM7_Total_Energy_ev	-4733.86809
PM7_Electronic_Energy_ev	-43368.67056
PM7_Dipole_Debye	6.78094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.24
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	407.54
PM7_COSMO_Volue_cubic_ang	522.07
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	8.24
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	2.5316687532603024
OPENEYE_Name	hexyl 2-[4-(diethylamino)-2-hydroxy-benzoyl]benzoate
SMILES	c1ccc(c(c1)C(=O)c2ccc(cc2O)N(CC)CC)C(=O)OCCCCCC
Canonical_SMILES	CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(cc1O)N(CC)CC
InChI	1/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3
InChI_3D	1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3
AuxInfo	1/0/N:15,16,17,18,22,23,19,20,1,2,21,3,4,6,5,24,7,11,8,9,10,12,13,14,25,28,26,27,29/E:(2,3)(5,6)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;s8s10;s9;;;;s15;s18;s19;s20;s16;s17;s21;s11s22s23;d13;d14;s12;s14s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;3.242,.1155,0;4.1066,-.3871,0;4.9829,1.1104,0;.8675,1.5027,0;0,2.0104,0;3.248,1.1207,0;4.977,.1053,0;4.1184,1.6232,0;1.735,2.0001,0;0,3.0104,0;.866,9.5104,0;7.5787,.5861,0;5.8246,-2.401,0;.866,8.5104,0;.866,7.5104,0;.866,6.5104,0;.866,5.5104,0;6.709,.0925,0;5.832,-1.4011,0;.866,4.5104,0;5.8393,-.4011,0;1.7379,3.0001,0;-.866,3.5104,0;4.1243,2.6232,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.8079,-.1326,0;4.1036,-.8871,0;5.4181,1.3566,0;1.366,9.5104,0;.366,9.5104,0;.866,10.0104,0;7.3319,1.021,0;7.8255,.1513,0;8.0135,.833,0;6.3246,-2.4047,0;5.3246,-2.3974,0;5.8209,-2.901,0;.366,8.5104,0;1.366,8.5104,0;.366,7.5104,0;1.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;.366,5.5104,0;1.366,5.5104,0;6.4622,.5274,0;6.9558,-.3423,0;5.332,-1.3974,0;6.332,-1.4047,0;.366,4.5104,0;1.366,4.5104,0;3.6928,2.8758,0;
Duplicates	DB11269
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11269.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11269.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11269.sdf