CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104750_p7 (4944)

Formula C₂₄H₂₉N₂O₄

MW 409.5

InChIKey PYVBPJVNQJWTHT-WMVIWTQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.6822

PSA 54.13

MR 121.804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.7042

PM7_Total_Energy_ev -4885.0744

PM7_Electronic_Energy_ev -44773.57989

PM7_Dipole_Debye 17.74176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.983

PM7_LUMO_Energy_ev -3.738

PM7_COSMO_Area_square_ang 403.91

PM7_COSMO_Volue_cubic_ang 502.4

PM7_Electron_Affinity_ev 3.738

PM7_Ionization_Energy_ev 10.983

PM7_Energy_Gap_ev 7.245

PM7_Global_Hardness_ev 3.6225

PM7_Global_Softness_ev 0.27605244996549344

PM7_Chemical_Potential_ev -7.3605

PM7_Electronigativity_ev 7.3605

PM7_Back_Donation_Energy_ev -0.905625

PM7_Electrophilicity_ev 7.477841304347826

OPENEYE_Name [7-methoxy-2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone

SMILES c1cc2c(c(n(c2c(c1)OC)CC[NH+]3CCOCC3)C)C(=O)c4ccc(cc4)OC

Canonical_SMILES COc1cccc2c1n(CC[NH+]1CCOCC1)c(c2C(=O)c1ccc(cc1)OC)C

InChI 1/C24H28N2O4/c1-17-22(24(27)18-7-9-19(28-2)10-8-18)20-5-4-6-21(29-3)23(20)26(17)12-11-25-13-15-30-16-14-25/h4-10H,11-16H2,1-3H3/p+1/fC24H29N2O4/h25H/q+1

InChI_3D 1S/C24H28N2O4/c1-17-22(24(27)18-7-9-19(28-2)10-8-18)20-5-4-6-21(29-3)23(20)26(17)12-11-25-13-15-30-16-14-25/h4-10H,11-16H2,1-3H3/p+1

AuxInfo 1/1/N:20,21,22,1,2,5,3,4,6,7,24,23,16,17,18,19,14,9,12,8,13,10,11,15,26,25,27,29,30,28/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;s8;d8;s6d7;d5s11;d10;s9s10;;;s16;s17;s14;;;;s23;s11s14s23;s16s17s24;d15;s18s19;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:;.868,-.4978,0;1.5878,-2.5092,0;2.8771,-3.6702,0;0,1.0058,0;.9151,-3.2562,0;2.2044,-4.4172,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.22,-4.2139,0;.868,1.5138,0;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;-.4273,-4.7491,0;.002,3.0138,0;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;.5509,-4.9571,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;1.434,-2.0334,0;3.3663,-3.7735,0;-.4337,1.2545,0;.4264,-3.1507,0;2.3603,-4.8922,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7868,0;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;-.3233,-4.26,0;-.5312,-5.2382,0;-.9163,-4.6451,0;-.248,2.5808,0;.252,3.4468,0;-.431,3.2638,0;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 CHEMBL104750_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104750_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104750_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104750_p7.sdf

Formula	C₂₄H₂₉N₂O₄
MW	409.5
InChIKey	PYVBPJVNQJWTHT-WMVIWTQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.6822
PSA	54.13
MR	121.804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.7042
PM7_Total_Energy_ev	-4885.0744
PM7_Electronic_Energy_ev	-44773.57989
PM7_Dipole_Debye	17.74176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.983
PM7_LUMO_Energy_ev	-3.738
PM7_COSMO_Area_square_ang	403.91
PM7_COSMO_Volue_cubic_ang	502.4
PM7_Electron_Affinity_ev	3.738
PM7_Ionization_Energy_ev	10.983
PM7_Energy_Gap_ev	7.245
PM7_Global_Hardness_ev	3.6225
PM7_Global_Softness_ev	0.27605244996549344
PM7_Chemical_Potential_ev	-7.3605
PM7_Electronigativity_ev	7.3605
PM7_Back_Donation_Energy_ev	-0.905625
PM7_Electrophilicity_ev	7.477841304347826
OPENEYE_Name	[7-methoxy-2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone
SMILES	c1cc2c(c(n(c2c(c1)OC)CC[NH+]3CCOCC3)C)C(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1cccc2c1n(CC[NH+]1CCOCC1)c(c2C(=O)c1ccc(cc1)OC)C
InChI	1/C24H28N2O4/c1-17-22(24(27)18-7-9-19(28-2)10-8-18)20-5-4-6-21(29-3)23(20)26(17)12-11-25-13-15-30-16-14-25/h4-10H,11-16H2,1-3H3/p+1/fC24H29N2O4/h25H/q+1
InChI_3D	1S/C24H28N2O4/c1-17-22(24(27)18-7-9-19(28-2)10-8-18)20-5-4-6-21(29-3)23(20)26(17)12-11-25-13-15-30-16-14-25/h4-10H,11-16H2,1-3H3/p+1
AuxInfo	1/1/N:20,21,22,1,2,5,3,4,6,7,24,23,16,17,18,19,14,9,12,8,13,10,11,15,26,25,27,29,30,28/E:(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;s8;d8;s6d7;d5s11;d10;s9s10;;;s16;s17;s14;;;;s23;s11s14s23;s16s17s24;d15;s18s19;s12s21;s13s22;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:;.868,-.4978,0;1.5878,-2.5092,0;2.8771,-3.6702,0;0,1.0058,0;.9151,-3.2562,0;2.2044,-4.4172,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.22,-4.2139,0;.868,1.5138,0;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;-.4273,-4.7491,0;.002,3.0138,0;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;.5509,-4.9571,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;1.434,-2.0334,0;3.3663,-3.7735,0;-.4337,1.2545,0;.4264,-3.1507,0;2.3603,-4.8922,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7868,0;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;-.3233,-4.26,0;-.5312,-5.2382,0;-.9163,-4.6451,0;-.248,2.5808,0;.252,3.4468,0;-.431,3.2638,0;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	CHEMBL104750_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104750_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104750_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104750_p7.sdf