CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111284_p0 (12278)

Formula C₂₀H₃₂N₂O

MW 316.49

InChIKey OZXRKATVLURSDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.61

logP 5.8889

PSA 51.04

MR 100.534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.21856

PM7_Total_Energy_ev -3556.71232

PM7_Electronic_Energy_ev -26995.25899

PM7_Dipole_Debye 2.87521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.201

PM7_LUMO_Energy_ev -0.142

PM7_COSMO_Area_square_ang 412.05

PM7_COSMO_Volue_cubic_ang 433.63

PM7_Electron_Affinity_ev 0.142

PM7_Ionization_Energy_ev 8.201

PM7_Energy_Gap_ev 8.059

PM7_Global_Hardness_ev 4.0295

PM7_Global_Softness_ev 0.24816974810770567

PM7_Chemical_Potential_ev -4.1715

PM7_Electronigativity_ev 4.1715

PM7_Back_Donation_Energy_ev -1.007375

PM7_Electrophilicity_ev 2.1592520474004218

OPENEYE_Name 2-(5-decoxy-1~{H}-indol-3-yl)ethanamine

SMILES c1cc(cc2c1[nH]cc2CCN)OCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCOc1ccc2c(c1)c(CCN)c[nH]2

InChI 1/C20H32N2O/c1-2-3-4-5-6-7-8-9-14-23-18-10-11-20-19(15-18)17(12-13-21)16-22-20/h10-11,15-16,22H,2-9,12-14,21H2,1H3

InChI_3D 1S/C20H32N2O/c1-2-3-4-5-6-7-8-9-14-23-18-10-11-20-19(15-18)17(12-13-21)16-22-20/h10-11,15-16,22H,2-9,12-14,21H2,1H3

AuxInfo 1/0/N:9,11,12,13,14,15,16,17,18,2,1,10,19,20,3,4,6,8,5,7,22,21,23/rA:55nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9;s11;s12;s13;s14;s15;s16;s17;s10;s18;s4s7;s19;s8s20;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;/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;;-9.5328,4.4862,0;3.0028,-1.2636,0;-8.666,3.9875,0;-7.7993,3.4887,0;-6.9325,2.99,0;-6.0658,2.4912,0;-5.199,1.9925,0;-4.3323,1.4937,0;-3.4655,.995,0;-2.5988,.4962,0;3.3117,-2.2146,0;-1.732,-.0025,0;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;-9.7821,4.0529,0;-9.2834,4.9196,0;-9.9661,4.7356,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-8.9154,3.5541,0;-8.4167,4.4209,0;-8.0487,3.0554,0;-7.5499,3.9221,0;-7.1819,2.5566,0;-6.6832,3.4234,0;-6.3152,2.0579,0;-5.8164,2.9246,0;-5.4484,1.5591,0;-4.9497,2.4259,0;-4.5817,1.0604,0;-4.0829,1.9271,0;-3.7149,.5616,0;-3.2162,1.4284,0;-2.8482,.0629,0;-2.3494,.9296,0;2.8362,-2.3691,0;3.7873,-2.0602,0;-1.9814,-.4359,0;-1.4827,.4309,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;

Duplicates CHEMBL111284_p0;CHEMBL3979031_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111284_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111284_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111284_p0.sdf

Formula	C₂₀H₃₂N₂O
MW	316.49
InChIKey	OZXRKATVLURSDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.61
logP	5.8889
PSA	51.04
MR	100.534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.21856
PM7_Total_Energy_ev	-3556.71232
PM7_Electronic_Energy_ev	-26995.25899
PM7_Dipole_Debye	2.87521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.201
PM7_LUMO_Energy_ev	-0.142
PM7_COSMO_Area_square_ang	412.05
PM7_COSMO_Volue_cubic_ang	433.63
PM7_Electron_Affinity_ev	0.142
PM7_Ionization_Energy_ev	8.201
PM7_Energy_Gap_ev	8.059
PM7_Global_Hardness_ev	4.0295
PM7_Global_Softness_ev	0.24816974810770567
PM7_Chemical_Potential_ev	-4.1715
PM7_Electronigativity_ev	4.1715
PM7_Back_Donation_Energy_ev	-1.007375
PM7_Electrophilicity_ev	2.1592520474004218
OPENEYE_Name	2-(5-decoxy-1~{H}-indol-3-yl)ethanamine
SMILES	c1cc(cc2c1[nH]cc2CCN)OCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCOc1ccc2c(c1)c(CCN)c[nH]2
InChI	1/C20H32N2O/c1-2-3-4-5-6-7-8-9-14-23-18-10-11-20-19(15-18)17(12-13-21)16-22-20/h10-11,15-16,22H,2-9,12-14,21H2,1H3
InChI_3D	1S/C20H32N2O/c1-2-3-4-5-6-7-8-9-14-23-18-10-11-20-19(15-18)17(12-13-21)16-22-20/h10-11,15-16,22H,2-9,12-14,21H2,1H3
AuxInfo	1/0/N:9,11,12,13,14,15,16,17,18,2,1,10,19,20,3,4,6,8,5,7,22,21,23/rA:55nCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;;s6;s9;s11;s12;s13;s14;s15;s16;s17;s10;s18;s4s7;s19;s8s20;s1;s2;s3;s4;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;/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;;-9.5328,4.4862,0;3.0028,-1.2636,0;-8.666,3.9875,0;-7.7993,3.4887,0;-6.9325,2.99,0;-6.0658,2.4912,0;-5.199,1.9925,0;-4.3323,1.4937,0;-3.4655,.995,0;-2.5988,.4962,0;3.3117,-2.2146,0;-1.732,-.0025,0;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;-9.7821,4.0529,0;-9.2834,4.9196,0;-9.9661,4.7356,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-8.9154,3.5541,0;-8.4167,4.4209,0;-8.0487,3.0554,0;-7.5499,3.9221,0;-7.1819,2.5566,0;-6.6832,3.4234,0;-6.3152,2.0579,0;-5.8164,2.9246,0;-5.4484,1.5591,0;-4.9497,2.4259,0;-4.5817,1.0604,0;-4.0829,1.9271,0;-3.7149,.5616,0;-3.2162,1.4284,0;-2.8482,.0629,0;-2.3494,.9296,0;2.8362,-2.3691,0;3.7873,-2.0602,0;-1.9814,-.4359,0;-1.4827,.4309,0;2.8483,1.7924,0;3.2861,-3.5373,0;4.1098,-3.2697,0;
Duplicates	CHEMBL111284_p0;CHEMBL3979031_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111284_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111284_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111284_p0.sdf