CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183927_p0 (98672)

Formula C₂₅H₂₄N₂O₃

MW 400.48

InChIKey PRMFDACRPWNMJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.0012

PSA 54.7

MR 122.421

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.91948

PM7_Total_Energy_ev -4651.39758

PM7_Electronic_Energy_ev -39948.29568

PM7_Dipole_Debye 3.42561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.593

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 414.94

PM7_COSMO_Volue_cubic_ang 484.42

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.593

PM7_Energy_Gap_ev 7.645

PM7_Global_Hardness_ev 3.8225

PM7_Global_Softness_ev 0.2616088947024199

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.955625

PM7_Electrophilicity_ev 2.976804480052322

OPENEYE_Name [6-hydroxy-1-(2-morpholinoethyl)indol-3-yl]-(1-naphthyl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)c3cn(c4c3ccc(c4)O)CCN5CCOCC5

Canonical_SMILES Oc1ccc2c(c1)n(CCN1CCOCC1)cc2C(=O)c1cccc2c1cccc2

InChI 1/C25H24N2O3/c28-19-8-9-21-23(25(29)22-7-3-5-18-4-1-2-6-20(18)22)17-27(24(21)16-19)11-10-26-12-14-30-15-13-26/h1-9,16-17,28H,10-15H2

InChI_3D 1S/C25H24N2O3/c28-19-8-9-21-23(25(29)22-7-3-5-18-4-1-2-6-20(18)22)17-27(24(21)16-19)11-10-26-12-14-30-15-13-26/h1-9,16-17,28H,10-15H2

AuxInfo 1/0/N:1,2,3,4,6,5,8,9,7,25,24,20,21,22,23,10,11,12,18,13,14,15,16,17,19,27,26,30,28,29/E:(12,13)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;;d4s6;d5s12;s7;d8s13;d11s14;s10d14;s9d10;s15s16;;;s20;s21;;s24;s11s17s24;s20s21s25;d19;s22s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;5.9477,-1.8925,0;.868,-.4978,0;4.6578,-.725,0;;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;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;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;-.8675,1.5032,0;5.0655,-4.8086,0;3.594,-4.4927,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0604,0;6.4364,-1.9979,0;.8677,-.9978,0;4.5044,-.2491,0;-.4327,-.2506,0;.868,2.0138,0;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;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;-1.2998,1.252,0;

Duplicates ChEBI183927_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p0.sdf

Formula	C₂₅H₂₄N₂O₃
MW	400.48
InChIKey	PRMFDACRPWNMJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.0012
PSA	54.7
MR	122.421
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.91948
PM7_Total_Energy_ev	-4651.39758
PM7_Electronic_Energy_ev	-39948.29568
PM7_Dipole_Debye	3.42561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.593
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	414.94
PM7_COSMO_Volue_cubic_ang	484.42
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.593
PM7_Energy_Gap_ev	7.645
PM7_Global_Hardness_ev	3.8225
PM7_Global_Softness_ev	0.2616088947024199
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.955625
PM7_Electrophilicity_ev	2.976804480052322
OPENEYE_Name	[6-hydroxy-1-(2-morpholinoethyl)indol-3-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3ccc(c4)O)CCN5CCOCC5
Canonical_SMILES	Oc1ccc2c(c1)n(CCN1CCOCC1)cc2C(=O)c1cccc2c1cccc2
InChI	1/C25H24N2O3/c28-19-8-9-21-23(25(29)22-7-3-5-18-4-1-2-6-20(18)22)17-27(24(21)16-19)11-10-26-12-14-30-15-13-26/h1-9,16-17,28H,10-15H2
InChI_3D	1S/C25H24N2O3/c28-19-8-9-21-23(25(29)22-7-3-5-18-4-1-2-6-20(18)22)17-27(24(21)16-19)11-10-26-12-14-30-15-13-26/h1-9,16-17,28H,10-15H2
AuxInfo	1/0/N:1,2,3,4,6,5,8,9,7,25,24,20,21,22,23,10,11,12,18,13,14,15,16,17,19,27,26,30,28,29/E:(12,13)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d7;;;d4s6;d5s12;s7;d8s13;d11s14;s10d14;s9d10;s15s16;;;s20;s21;;s24;s11s17s24;s20s21s25;d19;s22s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s30;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;5.9477,-1.8925,0;.868,-.4978,0;4.6578,-.725,0;;.868,1.5138,0;3.2858,.5023,0;5.2774,-2.6347,0;4.294,-2.4242,0;1.736,-.0012,0;3.9809,-1.4715,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;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;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;-.8675,1.5032,0;5.0655,-4.8086,0;3.594,-4.4927,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0604,0;6.4364,-1.9979,0;.8677,-.9978,0;4.5044,-.2491,0;-.4327,-.2506,0;.868,2.0138,0;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;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;-1.2998,1.252,0;
Duplicates	ChEBI183927_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p0.sdf