CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105602 (5802)

Formula C₂₆H₂₇N₂O₂

MW 399.51

InChIKey FPWFPHBGBGFVQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.4611

PSA 31.23

MR 126.262

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.56277

PM7_Total_Energy_ev -4512.49416

PM7_Electronic_Energy_ev -41451.59246

PM7_Dipole_Debye 21.42297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.776

PM7_LUMO_Energy_ev -4.43

PM7_COSMO_Area_square_ang 402.75

PM7_COSMO_Volue_cubic_ang 509.84

PM7_Electron_Affinity_ev 4.43

PM7_Ionization_Energy_ev 10.776

PM7_Energy_Gap_ev 6.346

PM7_Global_Hardness_ev 3.173

PM7_Global_Softness_ev 0.3151591553734636

PM7_Chemical_Potential_ev -7.603

PM7_Electronigativity_ev 7.603

PM7_Back_Donation_Energy_ev -0.79325

PM7_Electrophilicity_ev 9.108983454144344

OPENEYE_Name [1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-(1-naphthyl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CC[N+]5(CCOCC5)C

Canonical_SMILES O=C(c1cccc2c1cccc2)c1cn(c2c1cccc2)CC[N+]1(C)CCOCC1

InChI 1/C26H27N2O2/c1-28(15-17-30-18-16-28)14-13-27-19-24(22-10-4-5-12-25(22)27)26(29)23-11-6-8-20-7-2-3-9-21(20)23/h2-12,19H,13-18H2,1H3/q+1

InChI_3D 1S/C26H27N2O2/c1-28(15-17-30-18-16-28)14-13-27-19-24(22-10-4-5-12-25(22)27)26(29)23-11-6-8-20-7-2-3-9-21(20)23/h2-12,19H,13-18H2,1H3/q+1

AuxInfo 1/0/N:24,1,2,3,4,5,6,9,7,8,10,11,25,26,20,21,22,23,12,13,14,15,16,17,18,19,27,28,29,30/E:(15,16)(17,18)/CRV:28+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;;s20;s21;;;s25;s12s18s25;s20s21s24s26;d19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;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;3.0028,-1.2636,0;2.862,5.0206,0;4.4713,5.669,0;2.4863,5.953,0;4.0956,6.6014,0;5.3961,4.0588,0;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;3.1012,6.7481,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;2.8799,4.5209,0;2.3729,4.9167,0;4.8958,5.9332,0;4.8048,5.2965,0;2.0626,5.6876,0;2.1507,6.3236,0;4.0806,7.1012,0;4.585,6.7039,0;5.6317,4.4999,0;5.1606,3.6178,0;5.8372,3.8232,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;

Duplicates CHEMBL105602;CHEMBL4566580_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105602.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105602.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105602.sdf

Formula	C₂₆H₂₇N₂O₂
MW	399.51
InChIKey	FPWFPHBGBGFVQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.4611
PSA	31.23
MR	126.262
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.56277
PM7_Total_Energy_ev	-4512.49416
PM7_Electronic_Energy_ev	-41451.59246
PM7_Dipole_Debye	21.42297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.776
PM7_LUMO_Energy_ev	-4.43
PM7_COSMO_Area_square_ang	402.75
PM7_COSMO_Volue_cubic_ang	509.84
PM7_Electron_Affinity_ev	4.43
PM7_Ionization_Energy_ev	10.776
PM7_Energy_Gap_ev	6.346
PM7_Global_Hardness_ev	3.173
PM7_Global_Softness_ev	0.3151591553734636
PM7_Chemical_Potential_ev	-7.603
PM7_Electronigativity_ev	7.603
PM7_Back_Donation_Energy_ev	-0.79325
PM7_Electrophilicity_ev	9.108983454144344
OPENEYE_Name	[1-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]indol-3-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3cn(c4c3cccc4)CC[N+]5(CCOCC5)C
Canonical_SMILES	O=C(c1cccc2c1cccc2)c1cn(c2c1cccc2)CC[N+]1(C)CCOCC1
InChI	1/C26H27N2O2/c1-28(15-17-30-18-16-28)14-13-27-19-24(22-10-4-5-12-25(22)27)26(29)23-11-6-8-20-7-2-3-9-21(20)23/h2-12,19H,13-18H2,1H3/q+1
InChI_3D	1S/C26H27N2O2/c1-28(15-17-30-18-16-28)14-13-27-19-24(22-10-4-5-12-25(22)27)26(29)23-11-6-8-20-7-2-3-9-21(20)23/h2-12,19H,13-18H2,1H3/q+1
AuxInfo	1/0/N:24,1,2,3,4,5,6,9,7,8,10,11,25,26,20,21,22,23,12,13,14,15,16,17,18,19,27,28,29,30/E:(15,16)(17,18)/CRV:28+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;d10s14;d12s15;d11s15;s16s17;;;s20;s21;;;s25;s12s18s25;s20s21s24s26;d19;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:4.9117,-4.3329,0;3.9285,-4.1211,0;;0,1.0058,0;5.6412,-.9355,0;5.5811,-3.5893,0;3.6148,-3.1657,0;.868,-.4978,0;5.9477,-1.8925,0;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;3.0028,-1.2636,0;2.862,5.0206,0;4.4713,5.669,0;2.4863,5.953,0;4.0956,6.6014,0;5.3961,4.0588,0;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;3.1012,6.7481,0;5.0655,-4.8086,0;3.594,-4.4927,0;-.4327,-.2506,0;-.4337,1.2545,0;5.9768,-.5649,0;6.0698,-3.6947,0;3.1261,-3.0605,0;.8677,-.9978,0;6.4364,-1.9979,0;4.5044,-.2491,0;.868,2.0138,0;3.7858,.5023,0;2.8799,4.5209,0;2.3729,4.9167,0;4.8958,5.9332,0;4.8048,5.2965,0;2.0626,5.6876,0;2.1507,6.3236,0;4.0806,7.1012,0;4.585,6.7039,0;5.6317,4.4999,0;5.1606,3.6178,0;5.8372,3.8232,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;
Duplicates	CHEMBL105602;CHEMBL4566580_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105602.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105602.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105602.sdf