CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195561_s0 (2538291)

Formula C₂₉H₃₂ClNO₇

MW 542.03

InChIKey UWPZZHOQIMGUMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.24

logP 6.035

PSA 85.34

MR 145.589

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.79507

PM7_Total_Energy_ev -6511.93355

PM7_Electronic_Energy_ev -68622.75513

PM7_Dipole_Debye 2.17478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 470.63

PM7_COSMO_Volue_cubic_ang 640.12

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 2.953719239373602

OPENEYE_Name [(9~{S},10~{S})-6-chloro-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2(7),3,5,12,14-hexaenyl] pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)Oc2c-3c(c(c(c2OC)OC)Cl)CC(C(Cc4c3c(c(c(c4)OC)OC)OC)C)C

Canonical_SMILES COc1c(OC)c(OC(=O)c2cccnc2)c2c(c1Cl)C[C@H](C)[C@H](Cc1c2c(OC)c(c(c1)OC)OC)C

InChI 1/C29H32ClNO7/c1-15-11-18-13-20(33-3)24(34-4)25(35-5)21(18)22-19(12-16(15)2)23(30)27(36-6)28(37-7)26(22)38-29(32)17-9-8-10-31-14-17/h8-10,13-16H,11-12H2,1-7H3

InChI_3D 1S/C29H32ClNO7/c1-15-11-18-13-20(33-3)24(34-4)25(35-5)21(18)22-19(12-16(15)2)23(30)27(36-6)28(37-7)26(22)38-29(32)17-9-8-10-31-14-17/h8-10,13-16H,11-12H2,1-7H3/t15-,16-/m0/s1

AuxInfo 1/0/N:23,24,25,27,26,29,28,1,2,4,19,20,3,5,21,22,8,9,10,11,6,7,17,14,13,12,16,15,18,38,30,31,33,35,34,37,36,32/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s2d5;d3s6;d7;s3;s7;d6;d11s13;d12;s15;s10d16;s8;s9;s10;s19;s20s21;s21;s22;;;;;;d4s5;d18;s12s18;s11s25;s13s26;s14s27;s15s28;s16s29;s17;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:-.8675,.4975,0;;.1276,-3.6263,0;-.8675,1.5027,0;.8675,1.5027,0;1.6289,-2.7624,0;2.5952,-2.505,0;.8675,.4975,0;1.1276,-3.6277,0;3.4605,-3.0063,0;-.3711,-2.7595,0;2.5966,-1.505,0;1.1302,-1.8957,0;.1302,-1.8942,0;3.4634,-1.0063,0;4.3287,-1.5075,0;4.3272,-2.5075,0;1.7328,-.0038,0;1.3851,-4.594,0;3.7179,-3.9726,0;2.2504,-5.0953,0;3.2167,-4.8379,0;3.1232,-6.6121,0;4.9064,-5.2932,0;-1.8724,-3.6234,0;2.6314,-1.0318,0;-1.3686,-1.026,0;4.3316,.4925,0;6.0607,-1.51,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3711,-2.7581,0;1.6314,-1.0304,0;-.3686,-1.0275,0;3.4649,-.0063,0;5.1954,-1.0088,0;5.1925,-3.0088,0;-1.3001,.2469,0;0,-.5,0;-.123,-4.0589,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.255,-5.0768,0;.8851,-4.5933,0;4.1513,-3.7232,0;4.071,-4.3266,0;1.8963,-5.4483,0;3.2159,-5.3379,0;2.6898,-6.8615,0;3.5565,-6.3627,0;3.3725,-7.0455,0;5.0365,-4.8105,0;4.7763,-5.776,0;5.3891,-5.4234,0;-1.4397,-3.874,0;-2.305,-3.3727,0;-2.123,-4.056,0;2.6321,-.5318,0;2.6307,-1.5318,0;3.1314,-1.0326,0;-1.3693,-1.526,0;-1.3679,-.526,0;-1.8686,-1.0253,0;4.581,.0591,0;4.0822,.9259,0;4.765,.7418,0;5.8101,-1.9427,0;6.4934,-1.7607,0;6.3114,-1.0774,0;

Duplicates CHEMBL5195561_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195561_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195561_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195561_s0.sdf

Formula	C₂₉H₃₂ClNO₇
MW	542.03
InChIKey	UWPZZHOQIMGUMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.24
logP	6.035
PSA	85.34
MR	145.589
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.79507
PM7_Total_Energy_ev	-6511.93355
PM7_Electronic_Energy_ev	-68622.75513
PM7_Dipole_Debye	2.17478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	470.63
PM7_COSMO_Volue_cubic_ang	640.12
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	2.953719239373602
OPENEYE_Name	[(9~{S},10~{S})-6-chloro-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2(7),3,5,12,14-hexaenyl] pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)Oc2c-3c(c(c(c2OC)OC)Cl)CC(C(Cc4c3c(c(c(c4)OC)OC)OC)C)C
Canonical_SMILES	COc1c(OC)c(OC(=O)c2cccnc2)c2c(c1Cl)C[C@H](C)[C@H](Cc1c2c(OC)c(c(c1)OC)OC)C
InChI	1/C29H32ClNO7/c1-15-11-18-13-20(33-3)24(34-4)25(35-5)21(18)22-19(12-16(15)2)23(30)27(36-6)28(37-7)26(22)38-29(32)17-9-8-10-31-14-17/h8-10,13-16H,11-12H2,1-7H3
InChI_3D	1S/C29H32ClNO7/c1-15-11-18-13-20(33-3)24(34-4)25(35-5)21(18)22-19(12-16(15)2)23(30)27(36-6)28(37-7)26(22)38-29(32)17-9-8-10-31-14-17/h8-10,13-16H,11-12H2,1-7H3/t15-,16-/m0/s1
AuxInfo	1/0/N:23,24,25,27,26,29,28,1,2,4,19,20,3,5,21,22,8,9,10,11,6,7,17,14,13,12,16,15,18,38,30,31,33,35,34,37,36,32/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s6;s2d5;d3s6;d7;s3;s7;d6;d11s13;d12;s15;s10d16;s8;s9;s10;s19;s20s21;s21;s22;;;;;;d4s5;d18;s12s18;s11s25;s13s26;s14s27;s15s28;s16s29;s17;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:-.8675,.4975,0;;.1276,-3.6263,0;-.8675,1.5027,0;.8675,1.5027,0;1.6289,-2.7624,0;2.5952,-2.505,0;.8675,.4975,0;1.1276,-3.6277,0;3.4605,-3.0063,0;-.3711,-2.7595,0;2.5966,-1.505,0;1.1302,-1.8957,0;.1302,-1.8942,0;3.4634,-1.0063,0;4.3287,-1.5075,0;4.3272,-2.5075,0;1.7328,-.0038,0;1.3851,-4.594,0;3.7179,-3.9726,0;2.2504,-5.0953,0;3.2167,-4.8379,0;3.1232,-6.6121,0;4.9064,-5.2932,0;-1.8724,-3.6234,0;2.6314,-1.0318,0;-1.3686,-1.026,0;4.3316,.4925,0;6.0607,-1.51,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3711,-2.7581,0;1.6314,-1.0304,0;-.3686,-1.0275,0;3.4649,-.0063,0;5.1954,-1.0088,0;5.1925,-3.0088,0;-1.3001,.2469,0;0,-.5,0;-.123,-4.0589,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.255,-5.0768,0;.8851,-4.5933,0;4.1513,-3.7232,0;4.071,-4.3266,0;1.8963,-5.4483,0;3.2159,-5.3379,0;2.6898,-6.8615,0;3.5565,-6.3627,0;3.3725,-7.0455,0;5.0365,-4.8105,0;4.7763,-5.776,0;5.3891,-5.4234,0;-1.4397,-3.874,0;-2.305,-3.3727,0;-2.123,-4.056,0;2.6321,-.5318,0;2.6307,-1.5318,0;3.1314,-1.0326,0;-1.3693,-1.526,0;-1.3679,-.526,0;-1.8686,-1.0253,0;4.581,.0591,0;4.0822,.9259,0;4.765,.7418,0;5.8101,-1.9427,0;6.4934,-1.7607,0;6.3114,-1.0774,0;
Duplicates	CHEMBL5195561_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195561_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195561_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195561_s0.sdf