CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108051_p7 (8612)

Formula C₃₀H₂₉N₂O₂

MW 449.57

InChIKey FKPPZBZDWCWDGC-NQFIPCDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.9714

PSA 35.67

MR 143.832

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.69984

PM7_Total_Energy_ev -5030.87399

PM7_Electronic_Energy_ev -47103.73131

PM7_Dipole_Debye 27.78749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -4.384

PM7_COSMO_Area_square_ang 463.37

PM7_COSMO_Volue_cubic_ang 555.05

PM7_Electron_Affinity_ev 4.384

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 5.164

PM7_Global_Hardness_ev 2.582

PM7_Global_Softness_ev 0.3872966692486445

PM7_Chemical_Potential_ev -6.966

PM7_Electronigativity_ev 6.966

PM7_Back_Donation_Energy_ev -0.6455

PM7_Electrophilicity_ev 9.396815646785438

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

SMILES c1ccc2cc3c(cccc3C(=O)c4c5ccccc5n(c4C)CC[NH+]6CCOCC6)cc2c1

Canonical_SMILES O=C(c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1)c1cccc2c1cc1ccccc1c2

InChI 1/C30H28N2O2/c1-21-29(26-10-4-5-12-28(26)32(21)14-13-31-15-17-34-18-16-31)30(33)25-11-6-9-24-19-22-7-2-3-8-23(22)20-27(24)25/h2-12,19-20H,13-18H2,1H3/p+1/fC30H29N2O2/h31H/q+1

InChI_3D 1S/C30H28N2O2/c1-21-29(26-10-4-5-12-28(26)32(21)14-13-31-15-17-34-18-16-31)30(33)25-11-6-9-24-19-22-7-2-3-8-23(22)20-27(24)25/h2-12,19-20H,13-18H2,1H3/p+1

AuxInfo 1/1/N:28,1,2,3,4,5,6,7,9,8,10,11,30,29,24,25,26,27,12,13,22,14,15,16,19,17,18,21,20,23,32,31,33,34/E:(15,16)(17,18)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;;d6s12;d7s13s14;s9d12;d8;d13s16;d10s18;s17;d11s17;d20;s19s20;;;s24;s25;s22;;s29;s21s22s29;s24s25s30;d23;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;/rC:4.7848,-6.7471,0;5.4564,-5.9986,0;;0,1.0058,0;.903,-3.2633,0;3.8064,-6.5379,0;5.1496,-5.0411,0;.868,-.4978,0;1.2182,-4.2201,0;1.5766,-2.5133,0;.868,1.5138,0;2.5137,-5.3794,0;3.8588,-3.8842,0;3.4919,-5.5869,0;4.1645,-4.8393,0;2.1992,-4.4272,0;1.736,-.0012,0;2.8727,-3.6771,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;4.2126,-2.1848,0;5.5564,5.9504,0;4.9394,-7.2226,0;5.9454,-6.1032,0;-.4327,-.2506,0;-.4337,1.2545,0;.4137,-3.1607,0;3.4726,-6.9102,0;5.4836,-4.6689,0;.8677,-.9978,0;.8847,-4.5926,0;1.421,-2.0381,0;.868,2.0138,0;2.1801,-5.7518,0;4.1938,-3.513,0;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;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;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 CHEMBL108051_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108051_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108051_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108051_p7.sdf

Formula	C₃₀H₂₉N₂O₂
MW	449.57
InChIKey	FKPPZBZDWCWDGC-NQFIPCDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.9714
PSA	35.67
MR	143.832
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.69984
PM7_Total_Energy_ev	-5030.87399
PM7_Electronic_Energy_ev	-47103.73131
PM7_Dipole_Debye	27.78749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-4.384
PM7_COSMO_Area_square_ang	463.37
PM7_COSMO_Volue_cubic_ang	555.05
PM7_Electron_Affinity_ev	4.384
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	5.164
PM7_Global_Hardness_ev	2.582
PM7_Global_Softness_ev	0.3872966692486445
PM7_Chemical_Potential_ev	-6.966
PM7_Electronigativity_ev	6.966
PM7_Back_Donation_Energy_ev	-0.6455
PM7_Electrophilicity_ev	9.396815646785438
OPENEYE_Name	1-anthryl-[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone
SMILES	c1ccc2cc3c(cccc3C(=O)c4c5ccccc5n(c4C)CC[NH+]6CCOCC6)cc2c1
Canonical_SMILES	O=C(c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1)c1cccc2c1cc1ccccc1c2
InChI	1/C30H28N2O2/c1-21-29(26-10-4-5-12-28(26)32(21)14-13-31-15-17-34-18-16-31)30(33)25-11-6-9-24-19-22-7-2-3-8-23(22)20-27(24)25/h2-12,19-20H,13-18H2,1H3/p+1/fC30H29N2O2/h31H/q+1
InChI_3D	1S/C30H28N2O2/c1-21-29(26-10-4-5-12-28(26)32(21)14-13-31-15-17-34-18-16-31)30(33)25-11-6-9-24-19-22-7-2-3-8-23(22)20-27(24)25/h2-12,19-20H,13-18H2,1H3/p+1
AuxInfo	1/1/N:28,1,2,3,4,5,6,7,9,8,10,11,30,29,24,25,26,27,12,13,22,14,15,16,19,17,18,21,20,23,32,31,33,34/E:(15,16)(17,18)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;;d6s12;d7s13s14;s9d12;d8;d13s16;d10s18;s17;d11s17;d20;s19s20;;;s24;s25;s22;;s29;s21s22s29;s24s25s30;d23;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s28;s29;s29;s30;s30;s32;/rC:4.7848,-6.7471,0;5.4564,-5.9986,0;;0,1.0058,0;.903,-3.2633,0;3.8064,-6.5379,0;5.1496,-5.0411,0;.868,-.4978,0;1.2182,-4.2201,0;1.5766,-2.5133,0;.868,1.5138,0;2.5137,-5.3794,0;3.8588,-3.8842,0;3.4919,-5.5869,0;4.1645,-4.8393,0;2.1992,-4.4272,0;1.736,-.0012,0;2.8727,-3.6771,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;4.2126,-2.1848,0;5.5564,5.9504,0;4.9394,-7.2226,0;5.9454,-6.1032,0;-.4327,-.2506,0;-.4337,1.2545,0;.4137,-3.1607,0;3.4726,-6.9102,0;5.4836,-4.6689,0;.8677,-.9978,0;.8847,-4.5926,0;1.421,-2.0381,0;.868,2.0138,0;2.1801,-5.7518,0;4.1938,-3.513,0;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;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;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	CHEMBL108051_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108051_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108051_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108051_p7.sdf