CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183927_p7 (98673)

Formula C₂₅H₂₅N₂O₃

MW 401.48

InChIKey PRMFDACRPWNMJK-KTMHTXSANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 4.2154

PSA 55.9

MR 123.383

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.3077

PM7_Total_Energy_ev -4658.20371

PM7_Electronic_Energy_ev -40348.93136

PM7_Dipole_Debye 20.28745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.706

PM7_LUMO_Energy_ev -4.393

PM7_COSMO_Area_square_ang 417.44

PM7_COSMO_Volue_cubic_ang 489.58

PM7_Electron_Affinity_ev 4.393

PM7_Ionization_Energy_ev 10.706

PM7_Energy_Gap_ev 6.313

PM7_Global_Hardness_ev 3.1565

PM7_Global_Softness_ev 0.3168065895770632

PM7_Chemical_Potential_ev -7.5495

PM7_Electronigativity_ev 7.5495

PM7_Back_Donation_Energy_ev -0.789125

PM7_Electrophilicity_ev 9.028187905908442

OPENEYE_Name [6-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]-(1-naphthyl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)c3cn(c4c3ccc(c4)O)CC[NH+]5CCOCC5

Canonical_SMILES Oc1ccc2c(c1)n(CC[NH+]1CCOCC1)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/p+1/fC25H25N2O3/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;-.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;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;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;3.3573,4.952,0;

Duplicates ChEBI183927_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p7.sdf

Formula	C₂₅H₂₅N₂O₃
MW	401.48
InChIKey	PRMFDACRPWNMJK-KTMHTXSANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	4.2154
PSA	55.9
MR	123.383
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.3077
PM7_Total_Energy_ev	-4658.20371
PM7_Electronic_Energy_ev	-40348.93136
PM7_Dipole_Debye	20.28745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.706
PM7_LUMO_Energy_ev	-4.393
PM7_COSMO_Area_square_ang	417.44
PM7_COSMO_Volue_cubic_ang	489.58
PM7_Electron_Affinity_ev	4.393
PM7_Ionization_Energy_ev	10.706
PM7_Energy_Gap_ev	6.313
PM7_Global_Hardness_ev	3.1565
PM7_Global_Softness_ev	0.3168065895770632
PM7_Chemical_Potential_ev	-7.5495
PM7_Electronigativity_ev	7.5495
PM7_Back_Donation_Energy_ev	-0.789125
PM7_Electrophilicity_ev	9.028187905908442
OPENEYE_Name	[6-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3ccc(c4)O)CC[NH+]5CCOCC5
Canonical_SMILES	Oc1ccc2c(c1)n(CC[NH+]1CCOCC1)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/p+1/fC25H25N2O3/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;2.3336,-2.0067,0;5.5564,5.9504,0;-.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;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;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;3.3573,4.952,0;
Duplicates	ChEBI183927_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183927_p7.sdf