CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39260_s0 (12688)

Formula C₂₀H₁₉NO₃

MW 321.38

InChIKey NHDHVHZZCFYRSB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.7202

PSA 40.58

MR 92.872

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.89276

PM7_Total_Energy_ev -3783.55518

PM7_Electronic_Energy_ev -27111.92062

PM7_Dipole_Debye 2.53512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -0.225

PM7_COSMO_Area_square_ang 362.93

PM7_COSMO_Volue_cubic_ang 393.79

PM7_Electron_Affinity_ev 0.225

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.342244671403197

OPENEYE_Name 2-[(1~{S})-1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine

SMILES c1ccc(cc1)Oc2ccc(cc2)OCC(C)Oc3ccccn3

Canonical_SMILES C[C@H](Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1

InChI 1/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3

InChI_3D 1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,12,10,11,8,9,13,19,20,16,14,15,17,21,23,24,22/E:(3,4)(7,8)(10,11)(12,13)/rA:43cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9;s10d11;d12;;;s18s19;d13s17;s14s15;s16s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s20;/rC:.2834,10.1092,0;.7834,9.2431,0;-.7166,10.115,0;;-.8675,.4975,0;.2782,8.3741,0;-1.2217,9.246,0;-.1089,5.9906,0;-1.614,5.1275,0;.3911,5.1186,0;-1.114,4.2555,0;.8675,.4975,0;-.8675,1.5027,0;-.7269,8.3711,0;-1.1089,5.9906,0;-.1089,4.2466,0;.8675,1.5027,0;3.3886,3.3703,0;1.3886,3.3762,0;2.3886,3.3732,0;0,2.0104,0;-1.6064,6.8581,0;.3886,3.3791,0;2.3856,2.3732,0;.5347,10.5414,0;1.2834,9.2423,0;-.9647,10.5491,0;0,-.5,0;-1.3001,.2469,0;.5282,7.941,0;-1.7217,9.2489,0;.1418,6.4232,0;-2.114,5.1297,0;.8911,5.1186,0;-1.3665,3.824,0;1.3001,.2469,0;-1.3012,1.7514,0;3.3871,2.8703,0;3.39,3.8703,0;3.8886,3.3688,0;1.3871,2.8762,0;1.39,3.8762,0;2.39,3.8732,0;

Duplicates ChEBI39260_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39260_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39260_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39260_s0.sdf

Formula	C₂₀H₁₉NO₃
MW	321.38
InChIKey	NHDHVHZZCFYRSB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.7202
PSA	40.58
MR	92.872
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.89276
PM7_Total_Energy_ev	-3783.55518
PM7_Electronic_Energy_ev	-27111.92062
PM7_Dipole_Debye	2.53512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-0.225
PM7_COSMO_Area_square_ang	362.93
PM7_COSMO_Volue_cubic_ang	393.79
PM7_Electron_Affinity_ev	0.225
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.342244671403197
OPENEYE_Name	2-[(1~{S})-1-methyl-2-(4-phenoxyphenoxy)ethoxy]pyridine
SMILES	c1ccc(cc1)Oc2ccc(cc2)OCC(C)Oc3ccccn3
Canonical_SMILES	C[C@H](Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
InChI	1/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3
InChI_3D	1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,12,10,11,8,9,13,19,20,16,14,15,17,21,23,24,22/E:(3,4)(7,8)(10,11)(12,13)/rA:43cCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s9;s4;s5;d6s7;s8d9;s10d11;d12;;;s18s19;d13s17;s14s15;s16s19;s17s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s20;/rC:.2834,10.1092,0;.7834,9.2431,0;-.7166,10.115,0;;-.8675,.4975,0;.2782,8.3741,0;-1.2217,9.246,0;-.1089,5.9906,0;-1.614,5.1275,0;.3911,5.1186,0;-1.114,4.2555,0;.8675,.4975,0;-.8675,1.5027,0;-.7269,8.3711,0;-1.1089,5.9906,0;-.1089,4.2466,0;.8675,1.5027,0;3.3886,3.3703,0;1.3886,3.3762,0;2.3886,3.3732,0;0,2.0104,0;-1.6064,6.8581,0;.3886,3.3791,0;2.3856,2.3732,0;.5347,10.5414,0;1.2834,9.2423,0;-.9647,10.5491,0;0,-.5,0;-1.3001,.2469,0;.5282,7.941,0;-1.7217,9.2489,0;.1418,6.4232,0;-2.114,5.1297,0;.8911,5.1186,0;-1.3665,3.824,0;1.3001,.2469,0;-1.3012,1.7514,0;3.3871,2.8703,0;3.39,3.8703,0;3.8886,3.3688,0;1.3871,2.8762,0;1.39,3.8762,0;2.39,3.8732,0;
Duplicates	ChEBI39260_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39260_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39260_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39260_s0.sdf