CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13990_p0 (11743)

Formula C₁₆H₂₄N₂O

MW 260.38

InChIKey MZLRMPTVOVJXLW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.538

PSA 39.26

MR 81.8327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.90011

PM7_Total_Energy_ev -2956.8772

PM7_Electronic_Energy_ev -21915.29029

PM7_Dipole_Debye 2.53566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.137

PM7_LUMO_Energy_ev 0.047

PM7_COSMO_Area_square_ang 317.07

PM7_COSMO_Volue_cubic_ang 351.78

PM7_Electron_Affinity_ev -0.047

PM7_Ionization_Energy_ev 8.137

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.045

PM7_Electronigativity_ev 4.045

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 1.999269916911046

OPENEYE_Name 3-[2-(dipropylamino)ethyl]-1~{H}-indol-4-ol

SMILES c1cc2c(c(c[nH]2)CCN(CCC)CCC)c(c1)O

Canonical_SMILES CCCN(CCc1c[nH]c2c1c(O)ccc2)CCC

InChI 1/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-12-17-14-6-5-7-15(19)16(13)14/h5-7,12,17,19H,3-4,8-11H2,1-2H3

InChI_3D 1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-12-17-14-6-5-7-15(19)16(13)14/h5-7,12,17,19H,3-4,8-11H2,1-2H3

AuxInfo 1/0/N:9,10,12,13,1,2,3,11,15,16,14,4,6,7,8,5,17,18,19/E:(1,2)(3,4)(9,10)/rA:43nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s9;s10;s11;s12;s13;s4s7;s14s15s16;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;1.6132,-5.3951,0;5.369,-4.5598,0;3.0028,-1.2636,0;2.2824,-4.6519,0;5.577,-3.5816,0;3.3117,-2.2146,0;2.9515,-3.9088,0;4.5988,-3.3737,0;2.6938,1.3169,0;3.6207,-3.1657,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;1.2417,-5.0605,0;1.9848,-5.7296,0;1.2786,-5.7666,0;4.88,-4.4558,0;5.8581,-4.6638,0;5.265,-5.0488,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.6539,-4.9865,0;1.9108,-4.3174,0;5.681,-3.0926,0;6.0661,-3.6856,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.3231,-4.2434,0;2.58,-3.5742,0;4.7028,-2.8846,0;4.4949,-3.8627,0;2.8483,1.7924,0;1.3004,-1.748,0;

Duplicates DB13990_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p0.sdf

Formula	C₁₆H₂₄N₂O
MW	260.38
InChIKey	MZLRMPTVOVJXLW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.538
PSA	39.26
MR	81.8327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.90011
PM7_Total_Energy_ev	-2956.8772
PM7_Electronic_Energy_ev	-21915.29029
PM7_Dipole_Debye	2.53566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.137
PM7_LUMO_Energy_ev	0.047
PM7_COSMO_Area_square_ang	317.07
PM7_COSMO_Volue_cubic_ang	351.78
PM7_Electron_Affinity_ev	-0.047
PM7_Ionization_Energy_ev	8.137
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.045
PM7_Electronigativity_ev	4.045
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	1.999269916911046
OPENEYE_Name	3-[2-(dipropylamino)ethyl]-1~{H}-indol-4-ol
SMILES	c1cc2c(c(c[nH]2)CCN(CCC)CCC)c(c1)O
Canonical_SMILES	CCCN(CCc1c[nH]c2c1c(O)ccc2)CCC
InChI	1/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-12-17-14-6-5-7-15(19)16(13)14/h5-7,12,17,19H,3-4,8-11H2,1-2H3
InChI_3D	1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-12-17-14-6-5-7-15(19)16(13)14/h5-7,12,17,19H,3-4,8-11H2,1-2H3
AuxInfo	1/0/N:9,10,12,13,1,2,3,11,15,16,14,4,6,7,8,5,17,18,19/E:(1,2)(3,4)(9,10)/rA:43nCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;s2d5;d3s5;;;s6;s9;s10;s11;s12;s13;s4s7;s14s15s16;s8;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;/rC:0,1.0058,0;.868,1.5138,0;;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;.868,-.4978,0;1.6132,-5.3951,0;5.369,-4.5598,0;3.0028,-1.2636,0;2.2824,-4.6519,0;5.577,-3.5816,0;3.3117,-2.2146,0;2.9515,-3.9088,0;4.5988,-3.3737,0;2.6938,1.3169,0;3.6207,-3.1657,0;.8675,-1.4978,0;-.4337,1.2545,0;.868,2.0138,0;-.4327,-.2506,0;3.7858,.5023,0;1.2417,-5.0605,0;1.9848,-5.7296,0;1.2786,-5.7666,0;4.88,-4.4558,0;5.8581,-4.6638,0;5.265,-5.0488,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.6539,-4.9865,0;1.9108,-4.3174,0;5.681,-3.0926,0;6.0661,-3.6856,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.3231,-4.2434,0;2.58,-3.5742,0;4.7028,-2.8846,0;4.4949,-3.8627,0;2.8483,1.7924,0;1.3004,-1.748,0;
Duplicates	DB13990_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13990_p0.sdf