CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107136_p7 (7587)

Formula C₂₄H₂₅N₂O₃

MW 389.47

InChIKey RZCBDNOBKGMNEI-BYXTVLKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

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 3.25

logP 4.4112

PSA 48.81

MR 118.592

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.69938

PM7_Total_Energy_ev -4534.92091

PM7_Electronic_Energy_ev -39508.79137

PM7_Dipole_Debye 21.21979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.847

PM7_LUMO_Energy_ev -4.343

PM7_COSMO_Area_square_ang 395.91

PM7_COSMO_Volue_cubic_ang 474.85

PM7_Electron_Affinity_ev 4.343

PM7_Ionization_Energy_ev 10.847

PM7_Energy_Gap_ev 6.504

PM7_Global_Hardness_ev 3.252

PM7_Global_Softness_ev 0.3075030750307503

PM7_Chemical_Potential_ev -7.595

PM7_Electronigativity_ev 7.595

PM7_Back_Donation_Energy_ev -0.813

PM7_Electrophilicity_ev 8.869007533825338

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

SMILES c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)C)C(=O)c4cccc5c4occ5

Canonical_SMILES O=C(c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1)c1cccc2c1occ2

InChI 1/C24H24N2O3/c1-17-22(23(27)20-7-4-5-18-9-14-29-24(18)20)19-6-2-3-8-21(19)26(17)11-10-25-12-15-28-16-13-25/h2-9,14H,10-13,15-16H2,1H3/p+1/fC24H25N2O3/h25H/q+1

InChI_3D 1S/C24H24N2O3/c1-17-22(23(27)20-7-4-5-18-9-14-29-24(18)20)19-6-2-3-8-21(19)26(17)11-10-25-12-15-28-16-13-25/h2-9,14H,10-13,15-16H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,3,5,4,6,7,8,24,23,18,19,9,20,21,16,10,11,12,14,13,17,15,26,25,27,29,28/E:(12,13)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;s5s8;d4;d6;s11;d7s11;d10s12;d13;s12s13;;;s18;s19;s16;;s23;s14s16s23;s18s19s24;d17;s9s15;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:;0,1.0058,0;.9073,-3.2641,0;.868,-.4978,0;1.2192,-4.2148,0;1.5804,-2.5167,0;.868,1.5138,0;2.7,-5.2989,0;3.6852,-5.0896,0;2.1966,-4.4266,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;2.8704,-3.6783,0;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;3.7903,-4.0881,0;5.5564,5.9504,0;-.4327,-.2506,0;-.4337,1.2545,0;.4181,-3.1608,0;.8677,-.9978,0;.8845,-4.5862,0;1.4245,-2.0416,0;.868,2.0138,0;2.4966,-5.7557,0;4.0567,-5.4241,0;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 CHEMBL107136_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107136_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107136_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107136_p7.sdf

Formula	C₂₄H₂₅N₂O₃
MW	389.47
InChIKey	RZCBDNOBKGMNEI-BYXTVLKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
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	3.25
logP	4.4112
PSA	48.81
MR	118.592
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.69938
PM7_Total_Energy_ev	-4534.92091
PM7_Electronic_Energy_ev	-39508.79137
PM7_Dipole_Debye	21.21979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.847
PM7_LUMO_Energy_ev	-4.343
PM7_COSMO_Area_square_ang	395.91
PM7_COSMO_Volue_cubic_ang	474.85
PM7_Electron_Affinity_ev	4.343
PM7_Ionization_Energy_ev	10.847
PM7_Energy_Gap_ev	6.504
PM7_Global_Hardness_ev	3.252
PM7_Global_Softness_ev	0.3075030750307503
PM7_Chemical_Potential_ev	-7.595
PM7_Electronigativity_ev	7.595
PM7_Back_Donation_Energy_ev	-0.813
PM7_Electrophilicity_ev	8.869007533825338
OPENEYE_Name	benzofuran-7-yl-[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)C)C(=O)c4cccc5c4occ5
Canonical_SMILES	O=C(c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1)c1cccc2c1occ2
InChI	1/C24H24N2O3/c1-17-22(23(27)20-7-4-5-18-9-14-29-24(18)20)19-6-2-3-8-21(19)26(17)11-10-25-12-15-28-16-13-25/h2-9,14H,10-13,15-16H2,1H3/p+1/fC24H25N2O3/h25H/q+1
InChI_3D	1S/C24H24N2O3/c1-17-22(23(27)20-7-4-5-18-9-14-29-24(18)20)19-6-2-3-8-21(19)26(17)11-10-25-12-15-28-16-13-25/h2-9,14H,10-13,15-16H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,3,5,4,6,7,8,24,23,18,19,9,20,21,16,10,11,12,14,13,17,15,26,25,27,29,28/E:(12,13)(15,16)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;;d8;s5s8;d4;d6;s11;d7s11;d10s12;d13;s12s13;;;s18;s19;s16;;s23;s14s16s23;s18s19s24;d17;s9s15;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:;0,1.0058,0;.9073,-3.2641,0;.868,-.4978,0;1.2192,-4.2148,0;1.5804,-2.5167,0;.868,1.5138,0;2.7,-5.2989,0;3.6852,-5.0896,0;2.1966,-4.4266,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;2.8704,-3.6783,0;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;3.7903,-4.0881,0;5.5564,5.9504,0;-.4327,-.2506,0;-.4337,1.2545,0;.4181,-3.1608,0;.8677,-.9978,0;.8845,-4.5862,0;1.4245,-2.0416,0;.868,2.0138,0;2.4966,-5.7557,0;4.0567,-5.4241,0;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	CHEMBL107136_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107136_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107136_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107136_p7.sdf