CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01441_p0 (1617)

Formula C₁₇H₂₆N₂O

MW 274.41

InChIKey DNBPMBJFRRVTSJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 3.8378

PSA 28.26

MR 86.3017

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.52158

PM7_Total_Energy_ev -3106.43583

PM7_Electronic_Energy_ev -24189.38267

PM7_Dipole_Debye 2.44693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.132

PM7_LUMO_Energy_ev -0.099

PM7_COSMO_Area_square_ang 324.33

PM7_COSMO_Volue_cubic_ang 375.07

PM7_Electron_Affinity_ev 0.099

PM7_Ionization_Energy_ev 8.132

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.1155

PM7_Electronigativity_ev 4.1155

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 2.108470092120005

OPENEYE_Name ~{N}-isopropyl-~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]propan-2-amine

SMILES c1cc(cc2c1[nH]cc2CCN(C(C)C)C(C)C)OC

Canonical_SMILES COc1ccc2c(c1)c(CCN(C(C)C)C(C)C)c[nH]2

InChI 1/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3

InChI_3D 1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3

AuxInfo 1/0/N:9,10,11,12,13,2,1,14,15,3,4,16,17,6,8,5,7,18,19,20/E:(1,2,3,4)(12,13)/rA:46nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;;;s6;s14;s9s10;s11s12;s4s7;s15s16s17;s8s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.2824,-4.6519,0;3.6947,-4.578,0;5.577,-3.5816,0;4.8068,-2.3955,0;-.8639,-1.5013,0;3.0028,-1.2636,0;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;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.6539,-4.9865,0;1.9108,-4.3174,0;1.9478,-5.0235,0;3.3601,-4.9496,0;4.0292,-4.2064,0;4.0662,-4.9126,0;5.473,-4.0707,0;5.681,-3.0926,0;6.0661,-3.6856,0;5.2959,-2.4995,0;4.3177,-2.2916,0;4.9108,-1.9065,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.58,-3.5742,0;4.4949,-3.8627,0;2.8483,1.7924,0;

Duplicates DB01441_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p0.sdf

Formula	C₁₇H₂₆N₂O
MW	274.41
InChIKey	DNBPMBJFRRVTSJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	3.8378
PSA	28.26
MR	86.3017
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.52158
PM7_Total_Energy_ev	-3106.43583
PM7_Electronic_Energy_ev	-24189.38267
PM7_Dipole_Debye	2.44693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.132
PM7_LUMO_Energy_ev	-0.099
PM7_COSMO_Area_square_ang	324.33
PM7_COSMO_Volue_cubic_ang	375.07
PM7_Electron_Affinity_ev	0.099
PM7_Ionization_Energy_ev	8.132
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.1155
PM7_Electronigativity_ev	4.1155
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	2.108470092120005
OPENEYE_Name	~{N}-isopropyl-~{N}-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]propan-2-amine
SMILES	c1cc(cc2c1[nH]cc2CCN(C(C)C)C(C)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(CCN(C(C)C)C(C)C)c[nH]2
InChI	1/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3
InChI_3D	1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3
AuxInfo	1/0/N:9,10,11,12,13,2,1,14,15,3,4,16,17,6,8,5,7,18,19,20/E:(1,2,3,4)(12,13)/rA:46nCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;;;;;s6;s14;s9s10;s11s12;s4s7;s15s16s17;s8s13;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;2.2824,-4.6519,0;3.6947,-4.578,0;5.577,-3.5816,0;4.8068,-2.3955,0;-.8639,-1.5013,0;3.0028,-1.2636,0;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;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;2.6539,-4.9865,0;1.9108,-4.3174,0;1.9478,-5.0235,0;3.3601,-4.9496,0;4.0292,-4.2064,0;4.0662,-4.9126,0;5.473,-4.0707,0;5.681,-3.0926,0;6.0661,-3.6856,0;5.2959,-2.4995,0;4.3177,-2.2916,0;4.9108,-1.9065,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.58,-3.5742,0;4.4949,-3.8627,0;2.8483,1.7924,0;
Duplicates	DB01441_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01441_p0.sdf