CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195503 (2538228)

Formula C₂₄H₂₁NO₇

MW 435.43

InChIKey BBMQQUZBDIHUQV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 3.3553

PSA 127.53

MR 119.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.03704

PM7_Total_Energy_ev -5483.80438

PM7_Electronic_Energy_ev -46329.84235

PM7_Dipole_Debye 0.88543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 410.66

PM7_COSMO_Volue_cubic_ang 502.96

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 2.6923028440802756

OPENEYE_Name phenyl (1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate

SMILES c1ccc(cc1)OC(=O)C2Cc3cc(c(cc3C(N2C=O)Cc4ccc(c(c4)O)O)O)O

Canonical_SMILES O=CN1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)Oc1ccccc1

InChI 1/C24H21NO7/c26-13-25-18(8-14-6-7-20(27)21(28)9-14)17-12-23(30)22(29)11-15(17)10-19(25)24(31)32-16-4-2-1-3-5-16/h1-7,9,11-13,18-19,27-30H,8,10H2

InChI_3D 1S/C24H21NO7/c26-13-25-18(8-14-6-7-20(27)21(28)9-14)17-12-23(30)22(29)11-15(17)10-19(25)24(31)32-16-4-2-1-3-5-16/h1-7,9,11-13,18-19,27-30H,8,10H2/t18-,19-/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,4,7,24,10,21,8,9,19,13,11,14,12,22,23,15,18,16,17,20,25,26,28,31,29,30,27,32/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;d8;d9s11;s4d10;d5s6;s7;s8;s9d16;s10d15;;;s11;s12;s20s21;s13s22;s19s22s23;d19;d20;s15;s16;s17;s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s23;s24;s24;s28;s29;s30;s31;/rC:6.0652,-4.67,0;5.0809,-4.4933,0;6.7149,-3.9097,0;-.1369,3.4517,0;4.7429,-3.5466,0;6.3768,-2.9631,0;-.7817,4.2161,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;5.3891,-2.7767,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;4.3535,1.4968,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.9711,2.2797,0;3.4848,1.0014,0;4.3588,2.4968,0;3.4216,-2.4175,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;5.0528,-1.835,0;6.2334,-5.1409,0;4.7578,-4.8748,0;7.2066,-4.0003,0;-.308,2.9819,0;4.2508,-3.4583,0;6.7017,-2.583,0;-1.274,4.1287,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;4.7852,1.2445,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.9733,.077,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;

Duplicates CHEMBL5195503

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195503.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195503.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195503.sdf

Formula	C₂₄H₂₁NO₇
MW	435.43
InChIKey	BBMQQUZBDIHUQV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	3.3553
PSA	127.53
MR	119.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.03704
PM7_Total_Energy_ev	-5483.80438
PM7_Electronic_Energy_ev	-46329.84235
PM7_Dipole_Debye	0.88543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	410.66
PM7_COSMO_Volue_cubic_ang	502.96
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	2.6923028440802756
OPENEYE_Name	phenyl (1~{S},3~{S})-1-[(3,4-dihydroxyphenyl)methyl]-2-formyl-6,7-dihydroxy-3,4-dihydro-1~{H}-isoquinoline-3-carboxylate
SMILES	c1ccc(cc1)OC(=O)C2Cc3cc(c(cc3C(N2C=O)Cc4ccc(c(c4)O)O)O)O
Canonical_SMILES	O=CN1[C@@H](Cc2c([C@@H]1Cc1ccc(c(c1)O)O)cc(c(c2)O)O)C(=O)Oc1ccccc1
InChI	1/C24H21NO7/c26-13-25-18(8-14-6-7-20(27)21(28)9-14)17-12-23(30)22(29)11-15(17)10-19(25)24(31)32-16-4-2-1-3-5-16/h1-7,9,11-13,18-19,27-30H,8,10H2
InChI_3D	1S/C24H21NO7/c26-13-25-18(8-14-6-7-20(27)21(28)9-14)17-12-23(30)22(29)11-15(17)10-19(25)24(31)32-16-4-2-1-3-5-16/h1-7,9,11-13,18-19,27-30H,8,10H2/t18-,19-/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,4,7,24,10,21,8,9,19,13,11,14,12,22,23,15,18,16,17,20,25,26,28,31,29,30,27,32/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;d8;d9s11;s4d10;d5s6;s7;s8;s9d16;s10d15;;;s11;s12;s20s21;s13s22;s19s22s23;d19;d20;s15;s16;s17;s18;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s21;s21;s22;s23;s24;s24;s28;s29;s30;s31;/rC:6.0652,-4.67,0;5.0809,-4.4933,0;6.7149,-3.9097,0;-.1369,3.4517,0;4.7429,-3.5466,0;6.3768,-2.9631,0;-.7817,4.2161,0;.8707,-.4993,0;.8707,1.5185,0;1.1926,4.5667,0;1.7371,0,0;1.7414,1.0089,0;.8485,3.6222,0;5.3891,-2.7767,0;-.4376,5.1606,0;;0,1.0089,0;.5513,5.3407,0;4.3535,1.4968,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.9711,2.2797,0;3.4848,1.0014,0;4.3588,2.4968,0;3.4216,-2.4175,0;-1.0824,5.9249,0;-.8653,-.5013,0;-.8675,1.5063,0;.8936,6.2803,0;5.0528,-1.835,0;6.2334,-5.1409,0;4.7578,-4.8748,0;7.2066,-4.0003,0;-.308,2.9819,0;4.2508,-3.4583,0;6.7017,-2.583,0;-1.274,4.1287,0;.8712,-.9993,0;.8707,2.0185,0;1.6853,4.6519,0;4.7852,1.2445,0;2.923,-.8903,0;2.2806,-.8867,0;2.9355,1.8942,0;3.9733,.077,0;2.3546,2.6004,0;1.5875,1.9589,0;-1.5746,5.8368,0;-.8646,-1.0013,0;-1.2998,1.2551,0;.5723,6.6634,0;
Duplicates	CHEMBL5195503
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195503.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195503.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195503.sdf