CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194241_t0 (2536838)

Formula C₂₃H₂₅NO₆

MW 411.45

InChIKey RMVZLVPYLMSGAY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.7316

PSA 97.99

MR 112.843

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.5913

PM7_Total_Energy_ev -5120.33497

PM7_Electronic_Energy_ev -44898.82787

PM7_Dipole_Debye 9.34533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.523

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 395.47

PM7_COSMO_Volue_cubic_ang 474.39

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.523

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 3.0178125083122755

OPENEYE_Name methyl 2-[(3~{S},14~{S},16~{R})-12-hydroxy-3-[(1~{R})-1-hydroxyethyl]-14-methyl-10-oxo-15-oxa-2-azapentacyclo[9.7.1.0^{2,6}.0^{7,19}.0^{13,18}]nonadeca-1(18),6,8,11(19),12-pentaen-16-yl]acetate

SMILES c12c3c(c4c(c1n5c(c2C=CC3=O)CCC5C(C)O)CC(OC4C)CC(=O)OC)O

Canonical_SMILES COC(=O)C[C@@H]1O[C@@H](C)c2c(C1)c1c3c(c2O)c(=O)ccc3c2n1[C@@H](CC2)[C@H](O)C

InChI 1/C23H25NO6/c1-10(25)15-5-6-16-13-4-7-17(26)21-20(13)22(24(15)16)14-8-12(9-18(27)29-3)30-11(2)19(14)23(21)28/h4,7,10-12,15,25,28H,5-6,8-9H2,1-3H3

InChI_3D 1S/C23H25NO6/c1-10(25)15-5-6-16-13-4-7-17(26)21-20(13)22(24(15)16)14-8-12(9-18(27)29-3)30-11(2)19(14)23(21)28/h4,7,10-12,15,25,28H,5-6,8-9H2,1-3H3/t10-,11+,12-,15+/m1/s1

AuxInfo 1/0/N:20,19,21,9,15,14,10,13,22,23,16,18,3,4,17,8,11,12,5,1,2,6,7,24,29,25,26,28,30,27/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s1d4;s2d5;d3;s3;d9;s2s10;;s4;s8;s14;s5;s15;s13;s16;;;s12s18;s17s20;s6s8s17;d11;d12;s16s18;s7;s23;s12s21;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s28;s29;/rC:;-.5,.866,0;-.309,-.9511,0;1.5,.866,0;1,1.7321,0;1,0,0;0,1.7321,0;.5,-1.5388,0;-1.2872,-1.159,0;-1.9563,-.4158,0;-1.6473,.5352,0;4.5321,3.0176,0;2.5,.866,0;.809,-2.4899,0;1.809,-2.4899,0;1.5,2.5981,0;2.118,-1.5388,0;3,1.732,0;1.8039,4.3215,0;3.4841,-1.1728,0;6.2378,3.3184,0;3.766,2.3748,0;2.618,-.6728,0;1.309,-.9511,0;-2.3164,1.2784,0;4.3584,4.0024,0;2.5,2.5981,0;-.5,2.5981,0;3.118,.1932,0;5.4718,2.6756,0;-1.4417,-1.6345,0;-2.4454,-.5198,0;2.9698,.695,0;2.4132,.3736,0;.8613,-2.9872,0;.3199,-2.5939,0;2.2981,-2.5939,0;1.7567,-2.9872,0;1.0302,2.7691,0;2.5748,-1.7422,0;3.383,1.4107,0;1.3115,4.4083,0;1.8907,4.8139,0;2.2963,4.2347,0;3.9171,-1.4228,0;3.2341,-1.6058,0;3.7341,-.7398,0;6.5592,2.9354,0;5.9164,3.7014,0;6.6208,3.6398,0;4.0874,1.9918,0;3.4447,2.7579,0;2.185,-.4228,0;-1,2.5981,0;3.618,.1932,0;

Duplicates CHEMBL5194241_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194241_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194241_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194241_t0.sdf

Formula	C₂₃H₂₅NO₆
MW	411.45
InChIKey	RMVZLVPYLMSGAY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.7316
PSA	97.99
MR	112.843
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.5913
PM7_Total_Energy_ev	-5120.33497
PM7_Electronic_Energy_ev	-44898.82787
PM7_Dipole_Debye	9.34533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.523
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	395.47
PM7_COSMO_Volue_cubic_ang	474.39
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.523
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	3.0178125083122755
OPENEYE_Name	methyl 2-[(3~{S},14~{S},16~{R})-12-hydroxy-3-[(1~{R})-1-hydroxyethyl]-14-methyl-10-oxo-15-oxa-2-azapentacyclo[9.7.1.0^{2,6}.0^{7,19}.0^{13,18}]nonadeca-1(18),6,8,11(19),12-pentaen-16-yl]acetate
SMILES	c12c3c(c4c(c1n5c(c2C=CC3=O)CCC5C(C)O)CC(OC4C)CC(=O)OC)O
Canonical_SMILES	COC(=O)C[C@@H]1O[C@@H](C)c2c(C1)c1c3c(c2O)c(=O)ccc3c2n1[C@@H](CC2)[C@H](O)C
InChI	1/C23H25NO6/c1-10(25)15-5-6-16-13-4-7-17(26)21-20(13)22(24(15)16)14-8-12(9-18(27)29-3)30-11(2)19(14)23(21)28/h4,7,10-12,15,25,28H,5-6,8-9H2,1-3H3
InChI_3D	1S/C23H25NO6/c1-10(25)15-5-6-16-13-4-7-17(26)21-20(13)22(24(15)16)14-8-12(9-18(27)29-3)30-11(2)19(14)23(21)28/h4,7,10-12,15,25,28H,5-6,8-9H2,1-3H3/t10-,11+,12-,15+/m1/s1
AuxInfo	1/0/N:20,19,21,9,15,14,10,13,22,23,16,18,3,4,17,8,11,12,5,1,2,6,7,24,29,25,26,28,30,27/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s1d4;s2d5;d3;s3;d9;s2s10;;s4;s8;s14;s5;s15;s13;s16;;;s12s18;s17s20;s6s8s17;d11;d12;s16s18;s7;s23;s12s21;s9;s10;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s28;s29;/rC:;-.5,.866,0;-.309,-.9511,0;1.5,.866,0;1,1.7321,0;1,0,0;0,1.7321,0;.5,-1.5388,0;-1.2872,-1.159,0;-1.9563,-.4158,0;-1.6473,.5352,0;4.5321,3.0176,0;2.5,.866,0;.809,-2.4899,0;1.809,-2.4899,0;1.5,2.5981,0;2.118,-1.5388,0;3,1.732,0;1.8039,4.3215,0;3.4841,-1.1728,0;6.2378,3.3184,0;3.766,2.3748,0;2.618,-.6728,0;1.309,-.9511,0;-2.3164,1.2784,0;4.3584,4.0024,0;2.5,2.5981,0;-.5,2.5981,0;3.118,.1932,0;5.4718,2.6756,0;-1.4417,-1.6345,0;-2.4454,-.5198,0;2.9698,.695,0;2.4132,.3736,0;.8613,-2.9872,0;.3199,-2.5939,0;2.2981,-2.5939,0;1.7567,-2.9872,0;1.0302,2.7691,0;2.5748,-1.7422,0;3.383,1.4107,0;1.3115,4.4083,0;1.8907,4.8139,0;2.2963,4.2347,0;3.9171,-1.4228,0;3.2341,-1.6058,0;3.7341,-.7398,0;6.5592,2.9354,0;5.9164,3.7014,0;6.6208,3.6398,0;4.0874,1.9918,0;3.4447,2.7579,0;2.185,-.4228,0;-1,2.5981,0;3.618,.1932,0;
Duplicates	CHEMBL5194241_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194241_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194241_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194241_t0.sdf