CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109040_p7 (9686)

Formula C₂₇H₃₀NO₃

MW 416.54

InChIKey RNXZIQREMYDCBE-MGRWAHQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 66

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.5037

PSA 50.97

MR 126.519

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.63165

PM7_Total_Energy_ev -4786.23703

PM7_Electronic_Energy_ev -47308.98295

PM7_Dipole_Debye 14.17407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.392

PM7_LUMO_Energy_ev -3.52

PM7_COSMO_Area_square_ang 399.84

PM7_COSMO_Volue_cubic_ang 508.56

PM7_Electron_Affinity_ev 3.52

PM7_Ionization_Energy_ev 11.392

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -7.456

PM7_Electronigativity_ev 7.456

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 7.061983739837398

OPENEYE_Name (1~{S},9~{R},10~{S},14~{S},17~{S},18~{E})-18-benzylidene-3-hydroxy-4-methoxy-17-methyl-17-azoniapentacyclo[7.5.3.2^{10,14}.0^{1,10}.0^{2,7}]nonadeca-2(7),3,5-trien-13-one

SMILES c1ccc(cc1)C=C2CC34CCC(=O)C2C35c6c(ccc(c6O)OC)CC4[NH+](CC5)C

Canonical_SMILES COc1ccc2c(c1O)[C@@]13CC[N@@H+]([C@H](C2)[C@@]23CCC(=O)[C@H]1/C(=C/c1ccccc1)/C2)C

InChI 1/C27H29NO3/c1-28-13-12-27-23-19(14-17-6-4-3-5-7-17)16-26(27,11-10-20(23)29)22(28)15-18-8-9-21(31-2)25(30)24(18)27/h3-9,14,22-23,30H,10-13,15-16H2,1-2H3/p+1/fC27H30NO3/h28H/q+1

InChI_3D 1S/C27H29NO3/c1-28-13-12-27-23-19(14-17-6-4-3-5-7-17)16-26(27,11-10-20(23)29)22(28)15-18-8-9-21(31-2)25(30)24(18)27/h3-9,14,22-23,30H,10-13,15-16H2,1-2H3/p+1/b19-14+/t22-,23-,26-,27-/m1/s1

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,7,18,19,20,21,15,16,17,8,9,13,14,11,23,22,10,12,25,24,28,29,30,31/E:(4,5)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s7;s10d11;;;s8w13;s9;s13;s14;s18;;s20;s13s14;s16;s10s20s22;s17s19s23s24;;;s21s23s26;d14;s12;s11s27;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s27;s27;s27;s30;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9146,6.3662,0;-4.6056,7.3173,0;0,2.0104,0;-4.2455,5.6231,0;-3.2674,5.831,0;-3.6275,7.5252,0;-2.9583,6.782,0;-1.5155,3.8854,0;-1.0982,4.2218,0;0,3.0104,0;-4.5545,4.672,0;-2.4291,3.4787,0;-1.5982,3.3558,0;-2.5982,3.3558,0;-2.0913,5.5443,0;-2.1436,4.5457,0;-1.5982,5.0878,0;-3.8854,3.9289,0;-2.5982,5.0878,0;-3.0982,4.2218,0;-3.4275,2.2122,0;-2.1085,9.3974,0;-2.8868,3.8765,0;-.0982,4.2218,0;-1.9802,6.9899,0;-3.0867,9.1895,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4037,6.2623,0;-4.9402,7.6888,0;.433,3.2604,0;-4.996,4.9067,0;-4.8623,4.278,0;-2.8336,3.1848,0;-2.1791,3.0457,0;-1.685,2.8634,0;-1.1284,3.1848,0;-3.0681,3.1848,0;-2.5114,2.8634,0;-1.6157,5.3898,0;-1.819,5.9636,0;-1.9166,4.1002,0;-1.6545,4.6496,0;-1.3482,5.5208,0;-4.1006,3.4776,0;-3.9031,2.3667,0;-2.952,2.0577,0;-3.582,1.7367,0;-2.0046,8.9084,0;-2.2125,9.8865,0;-1.6195,9.5014,0;-1.8257,7.4655,0;-2.4674,3.6042,0;

Duplicates CHEMBL109040_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p7.sdf

Formula	C₂₇H₃₀NO₃
MW	416.54
InChIKey	RNXZIQREMYDCBE-MGRWAHQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	66
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.5037
PSA	50.97
MR	126.519
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.63165
PM7_Total_Energy_ev	-4786.23703
PM7_Electronic_Energy_ev	-47308.98295
PM7_Dipole_Debye	14.17407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.392
PM7_LUMO_Energy_ev	-3.52
PM7_COSMO_Area_square_ang	399.84
PM7_COSMO_Volue_cubic_ang	508.56
PM7_Electron_Affinity_ev	3.52
PM7_Ionization_Energy_ev	11.392
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-7.456
PM7_Electronigativity_ev	7.456
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	7.061983739837398
OPENEYE_Name	(1~{S},9~{R},10~{S},14~{S},17~{S},18~{E})-18-benzylidene-3-hydroxy-4-methoxy-17-methyl-17-azoniapentacyclo[7.5.3.2^{10,14}.0^{1,10}.0^{2,7}]nonadeca-2(7),3,5-trien-13-one
SMILES	c1ccc(cc1)C=C2CC34CCC(=O)C2C35c6c(ccc(c6O)OC)CC4[NH+](CC5)C
Canonical_SMILES	COc1ccc2c(c1O)[C@@]13CC[N@@H+]([C@H](C2)[C@@]23CCC(=O)[C@H]1/C(=C/c1ccccc1)/C2)C
InChI	1/C27H29NO3/c1-28-13-12-27-23-19(14-17-6-4-3-5-7-17)16-26(27,11-10-20(23)29)22(28)15-18-8-9-21(31-2)25(30)24(18)27/h3-9,14,22-23,30H,10-13,15-16H2,1-2H3/p+1/fC27H30NO3/h28H/q+1
InChI_3D	1S/C27H29NO3/c1-28-13-12-27-23-19(14-17-6-4-3-5-7-17)16-26(27,11-10-20(23)29)22(28)15-18-8-9-21(31-2)25(30)24(18)27/h3-9,14,22-23,30H,10-13,15-16H2,1-2H3/p+1/b19-14+/t22-,23-,26-,27-/m1/s1
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,7,18,19,20,21,15,16,17,8,9,13,14,11,23,22,10,12,25,24,28,29,30,31/E:(4,5)(6,7)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;d9;s7;s10d11;;;s8w13;s9;s13;s14;s18;;s20;s13s14;s16;s10s20s22;s17s19s23s24;;;s21s23s26;d14;s12;s11s27;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s27;s27;s27;s30;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.9146,6.3662,0;-4.6056,7.3173,0;0,2.0104,0;-4.2455,5.6231,0;-3.2674,5.831,0;-3.6275,7.5252,0;-2.9583,6.782,0;-1.5155,3.8854,0;-1.0982,4.2218,0;0,3.0104,0;-4.5545,4.672,0;-2.4291,3.4787,0;-1.5982,3.3558,0;-2.5982,3.3558,0;-2.0913,5.5443,0;-2.1436,4.5457,0;-1.5982,5.0878,0;-3.8854,3.9289,0;-2.5982,5.0878,0;-3.0982,4.2218,0;-3.4275,2.2122,0;-2.1085,9.3974,0;-2.8868,3.8765,0;-.0982,4.2218,0;-1.9802,6.9899,0;-3.0867,9.1895,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4037,6.2623,0;-4.9402,7.6888,0;.433,3.2604,0;-4.996,4.9067,0;-4.8623,4.278,0;-2.8336,3.1848,0;-2.1791,3.0457,0;-1.685,2.8634,0;-1.1284,3.1848,0;-3.0681,3.1848,0;-2.5114,2.8634,0;-1.6157,5.3898,0;-1.819,5.9636,0;-1.9166,4.1002,0;-1.6545,4.6496,0;-1.3482,5.5208,0;-4.1006,3.4776,0;-3.9031,2.3667,0;-2.952,2.0577,0;-3.582,1.7367,0;-2.0046,8.9084,0;-2.2125,9.8865,0;-1.6195,9.5014,0;-1.8257,7.4655,0;-2.4674,3.6042,0;
Duplicates	CHEMBL109040_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p7.sdf