CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105605_p7 (5806)

Formula C₃₀H₂₉N₂O₂

MW 449.57

InChIKey JMOBMHYQLPPCKP-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 187.84609

PM7_Total_Energy_ev -5030.79993

PM7_Electronic_Energy_ev -48264.88116

PM7_Dipole_Debye 25.54811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.687

PM7_LUMO_Energy_ev -4.362

PM7_COSMO_Area_square_ang 453.77

PM7_COSMO_Volue_cubic_ang 556.77

PM7_Electron_Affinity_ev 4.362

PM7_Ionization_Energy_ev 9.687

PM7_Energy_Gap_ev 5.325

PM7_Global_Hardness_ev 2.6625

PM7_Global_Softness_ev 0.3755868544600939

PM7_Chemical_Potential_ev -7.0245

PM7_Electronigativity_ev 7.0245

PM7_Back_Donation_Energy_ev -0.665625

PM7_Electrophilicity_ev 9.266403802816901

OPENEYE_Name 9-anthryl-[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone

SMILES c1ccc2c(c1)cc3ccccc3c2C(=O)c4c5ccccc5n(c4C)CC[NH+]6CCOCC6

Canonical_SMILES O=C(c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1)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/p+1/fC30H29N2O2/h31H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;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;2.5653,-2.72,0;5.5564,5.9504,0;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;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 CHEMBL105605_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p7.sdf

Formula	C₃₀H₂₉N₂O₂
MW	449.57
InChIKey	JMOBMHYQLPPCKP-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	187.84609
PM7_Total_Energy_ev	-5030.79993
PM7_Electronic_Energy_ev	-48264.88116
PM7_Dipole_Debye	25.54811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.687
PM7_LUMO_Energy_ev	-4.362
PM7_COSMO_Area_square_ang	453.77
PM7_COSMO_Volue_cubic_ang	556.77
PM7_Electron_Affinity_ev	4.362
PM7_Ionization_Energy_ev	9.687
PM7_Energy_Gap_ev	5.325
PM7_Global_Hardness_ev	2.6625
PM7_Global_Softness_ev	0.3755868544600939
PM7_Chemical_Potential_ev	-7.0245
PM7_Electronigativity_ev	7.0245
PM7_Back_Donation_Energy_ev	-0.665625
PM7_Electrophilicity_ev	9.266403802816901
OPENEYE_Name	9-anthryl-[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)cc3ccccc3c2C(=O)c4c5ccccc5n(c4C)CC[NH+]6CCOCC6
Canonical_SMILES	O=C(c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1)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/p+1/fC30H29N2O2/h31H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/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;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;2.5653,-2.72,0;5.5564,5.9504,0;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;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	CHEMBL105605_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105605_p7.sdf