CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184071_p0 (98810)

Formula C₂₆H₂₆N₂O₃

MW 414.5

InChIKey QWHSUXWDDKWTOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.3042

PSA 43.7

MR 126.89

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.98481

PM7_Total_Energy_ev -4800.90635

PM7_Electronic_Energy_ev -42277.01771

PM7_Dipole_Debye 4.96773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.418

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 433.16

PM7_COSMO_Volue_cubic_ang 502.21

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.418

PM7_Energy_Gap_ev 7.716

PM7_Global_Hardness_ev 3.858

PM7_Global_Softness_ev 0.2592016588906169

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -0.9645

PM7_Electrophilicity_ev 2.694867807153966

OPENEYE_Name (4-methoxy-1-naphthyl)-[1-(2-morpholinoethyl)indol-3-yl]methanone

SMILES c1ccc2c(c1)c(ccc2OC)C(=O)c3cn(c4c3cccc4)CCN5CCOCC5

Canonical_SMILES COc1ccc(c2c1cccc2)C(=O)c1cn(c2c1cccc2)CCN1CCOCC1

InChI 1/C26H26N2O3/c1-30-25-11-10-22(19-6-2-3-8-21(19)25)26(29)23-18-28(24-9-5-4-7-20(23)24)13-12-27-14-16-31-17-15-27/h2-11,18H,12-17H2,1H3

InChI_3D 1S/C26H26N2O3/c1-30-25-11-10-22(19-6-2-3-8-21(19)25)26(29)23-18-28(24-9-5-4-7-20(23)24)13-12-27-14-16-31-17-15-27/h2-11,18H,12-17H2,1H3

AuxInfo 1/0/N:24,1,2,3,4,5,7,6,9,8,10,26,25,20,21,22,23,11,12,14,13,15,16,17,18,19,28,27,29,31,30/E:(14,15)(16,17)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;s8;;d5;d6s12;d7;d8s12;d11s14;d9s14;d10s13;s15s16;;;s20;s21;;;s25;s11s17s25;s20s21s26;d19;s22s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:3.9271,-4.1222,0;4.9108,-4.3314,0;;0,1.0058,0;3.6208,-3.1697,0;5.5881,-3.5882,0;.868,-.4978,0;4.6523,-.7239,0;.868,1.5138,0;5.6357,-.9344,0;3.2858,.5023,0;4.2885,-2.4231,0;5.272,-2.6336,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;5.9476,-1.8926,0;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;7.5964,-1.362,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;6.9252,-2.1033,0;3.5919,-4.4932,0;5.0638,-4.8074,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1317,-3.0658,0;6.0771,-3.6922,0;.8677,-.9978,0;4.4978,-.2483,0;.868,2.0138,0;5.9704,-.563,0;3.7858,.5023,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;7.2258,-1.0264,0;7.9671,-1.6976,0;7.9321,-.9914,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates ChEBI184071_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p0.sdf

Formula	C₂₆H₂₆N₂O₃
MW	414.5
InChIKey	QWHSUXWDDKWTOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.3042
PSA	43.7
MR	126.89
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.98481
PM7_Total_Energy_ev	-4800.90635
PM7_Electronic_Energy_ev	-42277.01771
PM7_Dipole_Debye	4.96773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.418
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	433.16
PM7_COSMO_Volue_cubic_ang	502.21
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.418
PM7_Energy_Gap_ev	7.716
PM7_Global_Hardness_ev	3.858
PM7_Global_Softness_ev	0.2592016588906169
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-0.9645
PM7_Electrophilicity_ev	2.694867807153966
OPENEYE_Name	(4-methoxy-1-naphthyl)-[1-(2-morpholinoethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)c(ccc2OC)C(=O)c3cn(c4c3cccc4)CCN5CCOCC5
Canonical_SMILES	COc1ccc(c2c1cccc2)C(=O)c1cn(c2c1cccc2)CCN1CCOCC1
InChI	1/C26H26N2O3/c1-30-25-11-10-22(19-6-2-3-8-21(19)25)26(29)23-18-28(24-9-5-4-7-20(23)24)13-12-27-14-16-31-17-15-27/h2-11,18H,12-17H2,1H3
InChI_3D	1S/C26H26N2O3/c1-30-25-11-10-22(19-6-2-3-8-21(19)25)26(29)23-18-28(24-9-5-4-7-20(23)24)13-12-27-14-16-31-17-15-27/h2-11,18H,12-17H2,1H3
AuxInfo	1/0/N:24,1,2,3,4,5,7,6,9,8,10,26,25,20,21,22,23,11,12,14,13,15,16,17,18,19,28,27,29,31,30/E:(14,15)(16,17)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;s8;;d5;d6s12;d7;d8s12;d11s14;d9s14;d10s13;s15s16;;;s20;s21;;;s25;s11s17s25;s20s21s26;d19;s22s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:3.9271,-4.1222,0;4.9108,-4.3314,0;;0,1.0058,0;3.6208,-3.1697,0;5.5881,-3.5882,0;.868,-.4978,0;4.6523,-.7239,0;.868,1.5138,0;5.6357,-.9344,0;3.2858,.5023,0;4.2885,-2.4231,0;5.272,-2.6336,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;5.9476,-1.8926,0;3.0028,-1.2636,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;7.5964,-1.362,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.3336,-2.0067,0;4.242,6.0821,0;6.9252,-2.1033,0;3.5919,-4.4932,0;5.0638,-4.8074,0;-.4327,-.2506,0;-.4337,1.2545,0;3.1317,-3.0658,0;6.0771,-3.6922,0;.8677,-.9978,0;4.4978,-.2483,0;.868,2.0138,0;5.9704,-.563,0;3.7858,.5023,0;2.6424,4.5167,0;2.5078,5.1456,0;5.0947,4.3051,0;4.6161,3.8754,0;2.7648,5.9359,0;3.2407,6.3669,0;5.2196,5.724,0;5.3512,5.0956,0;7.2258,-1.0264,0;7.9671,-1.6976,0;7.9321,-.9914,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	ChEBI184071_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p0.sdf