CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105665_s0_p0 (5875)

Formula C₂₂H₂₉NO₄

MW 371.48

InChIKey HHLFEKGPFKSEJX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.7551

PSA 59

MR 106.941

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.00038

PM7_Total_Energy_ev -4456.05528

PM7_Electronic_Energy_ev -41636.43608

PM7_Dipole_Debye 3.78221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.181

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 354.56

PM7_COSMO_Volue_cubic_ang 456.99

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 8.181

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -4.1635

PM7_Electronigativity_ev 4.1635

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 2.1574028935905414

OPENEYE_Name (1~{S},10~{R},17~{S})-17-(cyclopropylmethyl)-4-hydroxy-3,10-dimethoxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-13-one

SMILES c1cc(c(c2c1CC3C4(C2(CC(=O)CC4)CCN3CC5CC5)OC)OC)O

Canonical_SMILES CO[C@@]12CCC(=O)C[C@@]32CCN([C@@H]1Cc1c3c(OC)c(cc1)O)CC1CC1

InChI 1/C22H29NO4/c1-26-20-17(25)6-5-15-11-18-22(27-2)8-7-16(24)12-21(22,19(15)20)9-10-23(18)13-14-3-4-14/h5-6,14,18,25H,3-4,7-13H2,1-2H3

InChI_3D 1S/C22H29NO4/c1-26-20-17(25)6-5-15-11-18-22(27-2)8-7-16(24)12-21(22,19(15)20)9-10-23(18)13-14-3-4-14/h5-6,14,18,25H,3-4,7-13H2,1-2H3/t18-,21+,22+/m1/s1

AuxInfo 1/0/N:20,21,12,13,1,2,9,11,14,15,8,10,22,16,3,7,5,17,4,6,18,19,23,24,25,26,27/E:(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3;s7;s7;s9;;s12;;s14;s12s13;s8;s4s10s14;s11s17s18;;;s16;s15s17s22;d7;s5;s6s20;s19s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5147,-.3846,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;2.3213,5.9006,0;1.512,6.488,0;2.0743,1.033,0;1.5521,1.931,0;1.4067,5.4916,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;1.571,-2.6291,0;4.8256,3.808,0;1.8315,3.794,0;2.0743,2.8239,0;5.012,-1.2522,0;.024,-1.7654,0;2.0672,-1.7609,0;4.3391,2.9343,0;.2681,1.3319,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;2.6807,6.2482,0;2.6014,5.4864,0;1.0314,6.6259,0;1.7312,6.9374,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;.9079,5.4567,0;3.2971,2.6431,0;1.1369,-2.3811,0;2.0052,-2.8772,0;1.323,-3.0633,0;5.2624,3.5647,0;4.3887,4.0512,0;5.0688,4.2448,0;2.3166,3.9154,0;1.3465,3.6726,0;-.476,-1.7664,0;

Duplicates CHEMBL105665_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105665_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105665_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105665_s0_p0.sdf

Formula	C₂₂H₂₉NO₄
MW	371.48
InChIKey	HHLFEKGPFKSEJX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.7551
PSA	59
MR	106.941
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.00038
PM7_Total_Energy_ev	-4456.05528
PM7_Electronic_Energy_ev	-41636.43608
PM7_Dipole_Debye	3.78221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.181
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	354.56
PM7_COSMO_Volue_cubic_ang	456.99
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	8.181
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-4.1635
PM7_Electronigativity_ev	4.1635
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	2.1574028935905414
OPENEYE_Name	(1~{S},10~{R},17~{S})-17-(cyclopropylmethyl)-4-hydroxy-3,10-dimethoxy-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-13-one
SMILES	c1cc(c(c2c1CC3C4(C2(CC(=O)CC4)CCN3CC5CC5)OC)OC)O
Canonical_SMILES	CO[C@@]12CCC(=O)C[C@@]32CCN([C@@H]1Cc1c3c(OC)c(cc1)O)CC1CC1
InChI	1/C22H29NO4/c1-26-20-17(25)6-5-15-11-18-22(27-2)8-7-16(24)12-21(22,19(15)20)9-10-23(18)13-14-3-4-14/h5-6,14,18,25H,3-4,7-13H2,1-2H3
InChI_3D	1S/C22H29NO4/c1-26-20-17(25)6-5-15-11-18-22(27-2)8-7-16(24)12-21(22,19(15)20)9-10-23(18)13-14-3-4-14/h5-6,14,18,25H,3-4,7-13H2,1-2H3/t18-,21+,22+/m1/s1
AuxInfo	1/0/N:20,21,12,13,1,2,9,11,14,15,8,10,22,16,3,7,5,17,4,6,18,19,23,24,25,26,27/E:(3,4)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;;s3;s7;s7;s9;;s12;;s14;s12s13;s8;s4s10s14;s11s17s18;;;s16;s15s17s22;d7;s5;s6s20;s19s21;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:.5188,.8993,0;;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;1.5633,-.8971,0;4.5147,-.3846,0;2.0743,1.7953,0;5.033,.5095,0;3.4818,-.38,0;4.5186,1.4084,0;2.3213,5.9006,0;1.512,6.488,0;2.0743,1.033,0;1.5521,1.931,0;1.4067,5.4916,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;1.571,-2.6291,0;4.8256,3.808,0;1.8315,3.794,0;2.0743,2.8239,0;5.012,-1.2522,0;.024,-1.7654,0;2.0672,-1.7609,0;4.3391,2.9343,0;.2681,1.3319,0;-.5,-.0008,0;1.5824,1.8851,0;1.9906,2.2882,0;5.417,.8297,0;5.4152,.1872,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;2.6807,6.2482,0;2.6014,5.4864,0;1.0314,6.6259,0;1.7312,6.9374,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;.9079,5.4567,0;3.2971,2.6431,0;1.1369,-2.3811,0;2.0052,-2.8772,0;1.323,-3.0633,0;5.2624,3.5647,0;4.3887,4.0512,0;5.0688,4.2448,0;2.3166,3.9154,0;1.3465,3.6726,0;-.476,-1.7664,0;
Duplicates	CHEMBL105665_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105665_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105665_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105665_s0_p0.sdf