CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184071_p7 (98811)

Formula C₂₆H₂₇N₂O₃

MW 415.51

InChIKey QWHSUXWDDKWTOG-IPRVGTARNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.5184

PSA 44.9

MR 127.852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.08898

PM7_Total_Energy_ev -4807.71275

PM7_Electronic_Energy_ev -42813.06502

PM7_Dipole_Debye 21.87884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.321

PM7_LUMO_Energy_ev -4.377

PM7_COSMO_Area_square_ang 434.27

PM7_COSMO_Volue_cubic_ang 506.61

PM7_Electron_Affinity_ev 4.377

PM7_Ionization_Energy_ev 10.321

PM7_Energy_Gap_ev 5.944

PM7_Global_Hardness_ev 2.972

PM7_Global_Softness_ev 0.3364737550471063

PM7_Chemical_Potential_ev -7.349

PM7_Electronigativity_ev 7.349

PM7_Back_Donation_Energy_ev -0.743

PM7_Electrophilicity_ev 9.086103802153431

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

SMILES c1ccc2c(c1)c(ccc2OC)C(=O)c3cn(c4c3cccc4)CC[NH+]5CCOCC5

Canonical_SMILES COc1ccc(c2c1cccc2)C(=O)c1cn(c2c1cccc2)CC[NH+]1CCOCC1

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/p+1/fC26H27N2O3/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;7.5964,-1.362,0;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;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;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;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;3.3573,4.952,0;

Duplicates ChEBI184071_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p7.sdf

Formula	C₂₆H₂₇N₂O₃
MW	415.51
InChIKey	QWHSUXWDDKWTOG-IPRVGTARNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.5184
PSA	44.9
MR	127.852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.08898
PM7_Total_Energy_ev	-4807.71275
PM7_Electronic_Energy_ev	-42813.06502
PM7_Dipole_Debye	21.87884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.321
PM7_LUMO_Energy_ev	-4.377
PM7_COSMO_Area_square_ang	434.27
PM7_COSMO_Volue_cubic_ang	506.61
PM7_Electron_Affinity_ev	4.377
PM7_Ionization_Energy_ev	10.321
PM7_Energy_Gap_ev	5.944
PM7_Global_Hardness_ev	2.972
PM7_Global_Softness_ev	0.3364737550471063
PM7_Chemical_Potential_ev	-7.349
PM7_Electronigativity_ev	7.349
PM7_Back_Donation_Energy_ev	-0.743
PM7_Electrophilicity_ev	9.086103802153431
OPENEYE_Name	(4-methoxy-1-naphthyl)-[1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)c(ccc2OC)C(=O)c3cn(c4c3cccc4)CC[NH+]5CCOCC5
Canonical_SMILES	COc1ccc(c2c1cccc2)C(=O)c1cn(c2c1cccc2)CC[NH+]1CCOCC1
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/p+1/fC26H27N2O3/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;7.5964,-1.362,0;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;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;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;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;3.3573,4.952,0;
Duplicates	ChEBI184071_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184071_p7.sdf