CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105605_p0 (5805)

Formula C₃₀H₂₈N₂O₂

MW 448.56

InChIKey JMOBMHYQLPPCKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 67

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.7572

PSA 34.47

MR 142.87

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.7879

PM7_Total_Energy_ev -5023.98803

PM7_Electronic_Energy_ev -47830.58262

PM7_Dipole_Debye 3.16068

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.002

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 452.87

PM7_COSMO_Volue_cubic_ang 552.68

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.002

PM7_Energy_Gap_ev 6.678

PM7_Global_Hardness_ev 3.339

PM7_Global_Softness_ev 0.2994908655286014

PM7_Chemical_Potential_ev -4.663

PM7_Electronigativity_ev 4.663

PM7_Back_Donation_Energy_ev -0.83475

PM7_Electrophilicity_ev 3.2560001497454327

OPENEYE_Name 9-anthryl-[2-methyl-1-(2-morpholinoethyl)indol-3-yl]methanone

SMILES c1ccc2c(c1)cc3ccccc3c2C(=O)c4c5ccccc5n(c4C)CCN6CCOCC6

Canonical_SMILES O=C(c1c(C)n(c2c1cccc2)CCN1CCOCC1)c1c2ccccc2cc2c1cccc2

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

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

AuxInfo 1/0/N:28,1,2,3,4,5,6,7,8,9,10,11,12,30,29,24,25,26,27,13,22,14,15,16,17,18,21,20,19,23,32,31,33,34/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(22,23)(24,25)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1;d2;s3;d4;s5;s6;;d7s13;s8d13;d9s14;s10s15;d11;s16d17;s18;d12s18;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;/rC:5.8769,-5.2021,0;6.9749,-.1032,0;4.8938,-4.9904,0;5.9893,.1087,0;;0,1.0058,0;6.5463,-4.4585,0;7.2813,-1.0628,0;4.5802,-4.035,0;5.3102,-.639,0;.868,-.4978,0;.868,1.5138,0;6.9129,-2.7618,0;6.2427,-3.504,0;6.6087,-1.8063,0;5.2593,-3.2935,0;5.6231,-1.5943,0;1.736,-.0012,0;4.9462,-2.3408,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.5653,-2.72,0;4.242,6.0821,0;6.0308,-5.6779,0;7.3108,.2671,0;4.5593,-5.362,0;5.8364,.5847,0;-.4327,-.2506,0;-.4337,1.2545,0;7.035,-4.564,0;7.77,-1.1686,0;4.0914,-3.9297,0;4.8212,-.5345,0;.8677,-.9978,0;.868,2.0138,0;7.4016,-2.8675,0;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;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;

Duplicates CHEMBL105605_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p0.sdf

Formula	C₃₀H₂₈N₂O₂
MW	448.56
InChIKey	JMOBMHYQLPPCKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	67
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.7572
PSA	34.47
MR	142.87
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.7879
PM7_Total_Energy_ev	-5023.98803
PM7_Electronic_Energy_ev	-47830.58262
PM7_Dipole_Debye	3.16068
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.002
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	452.87
PM7_COSMO_Volue_cubic_ang	552.68
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.002
PM7_Energy_Gap_ev	6.678
PM7_Global_Hardness_ev	3.339
PM7_Global_Softness_ev	0.2994908655286014
PM7_Chemical_Potential_ev	-4.663
PM7_Electronigativity_ev	4.663
PM7_Back_Donation_Energy_ev	-0.83475
PM7_Electrophilicity_ev	3.2560001497454327
OPENEYE_Name	9-anthryl-[2-methyl-1-(2-morpholinoethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)cc3ccccc3c2C(=O)c4c5ccccc5n(c4C)CCN6CCOCC6
Canonical_SMILES	O=C(c1c(C)n(c2c1cccc2)CCN1CCOCC1)c1c2ccccc2cc2c1cccc2
InChI	1/C30H28N2O2/c1-21-28(26-12-6-7-13-27(26)32(21)15-14-31-16-18-34-19-17-31)30(33)29-24-10-4-2-8-22(24)20-23-9-3-5-11-25(23)29/h2-13,20H,14-19H2,1H3
InChI_3D	1S/C30H28N2O2/c1-21-28(26-12-6-7-13-27(26)32(21)15-14-31-16-18-34-19-17-31)30(33)29-24-10-4-2-8-22(24)20-23-9-3-5-11-25(23)29/h2-13,20H,14-19H2,1H3
AuxInfo	1/0/N:28,1,2,3,4,5,6,7,8,9,10,11,12,30,29,24,25,26,27,13,22,14,15,16,17,18,21,20,19,23,32,31,33,34/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(22,23)(24,25)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1;d2;s3;d4;s5;s6;;d7s13;s8d13;d9s14;s10s15;d11;s16d17;s18;d12s18;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;/rC:5.8769,-5.2021,0;6.9749,-.1032,0;4.8938,-4.9904,0;5.9893,.1087,0;;0,1.0058,0;6.5463,-4.4585,0;7.2813,-1.0628,0;4.5802,-4.035,0;5.3102,-.639,0;.868,-.4978,0;.868,1.5138,0;6.9129,-2.7618,0;6.2427,-3.504,0;6.6087,-1.8063,0;5.2593,-3.2935,0;5.6231,-1.5943,0;1.736,-.0012,0;4.9462,-2.3408,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;2.9495,4.9113,0;4.5996,4.3752,0;3.2601,5.8673,0;4.9102,5.3312,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.6208,4.1701,0;2.5653,-2.72,0;4.242,6.0821,0;6.0308,-5.6779,0;7.3108,.2671,0;4.5593,-5.362,0;5.8364,.5847,0;-.4327,-.2506,0;-.4337,1.2545,0;7.035,-4.564,0;7.77,-1.1686,0;4.0914,-3.9297,0;4.8212,-.5345,0;.8677,-.9978,0;.868,2.0138,0;7.4016,-2.8675,0;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;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;
Duplicates	CHEMBL105605_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p0.sdf