CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109040_p0 (9685)

Formula C₂₇H₂₉NO₃

MW 415.53

InChIKey RNXZIQREMYDCBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.2895

PSA 49.77

MR 125.556

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.34332

PM7_Total_Energy_ev -4778.95622

PM7_Electronic_Energy_ev -46720.6641

PM7_Dipole_Debye 5.61057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.596

PM7_LUMO_Energy_ev 0.102

PM7_COSMO_Area_square_ang 399.02

PM7_COSMO_Volue_cubic_ang 504.86

PM7_Electron_Affinity_ev -0.102

PM7_Ionization_Energy_ev 8.596

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -4.247

PM7_Electronigativity_ev 4.247

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 2.0736961370429983

OPENEYE_Name (1~{S},9~{R},10~{S},14~{S},17~{S},18~{E})-18-benzylidene-3-hydroxy-4-methoxy-17-methyl-17-azapentacyclo[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)CC4N(CC5)C

Canonical_SMILES COc1ccc2c(c1O)[C@@]13CCN([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

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/b19-14+/t22-,23-,26-,27-/m1/s1

AuxInfo 1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3635,6.3387,0;-6.0327,5.5955,0;0,2.0104,0;-4.3854,6.1308,0;-4.0764,5.1797,0;-5.7236,4.6445,0;-4.7455,4.4366,0;-1.5155,4.6354,0;-1.5982,4.1058,0;0,3.7604,0;-3.7163,6.8739,0;-1.6201,5.6299,0;-1.0982,4.9718,0;-1.5982,5.8378,0;-3.2401,4.3046,0;-2.4014,4.8492,0;-2.5982,4.1058,0;-2.7381,6.666,0;-3.0982,4.9718,0;-2.5982,5.8378,0;-.4728,6.1463,0;-6.5856,2.3929,0;-2.1935,5.8273,0;-1.0982,3.2398,0;-4.4365,3.4855,0;-6.8946,3.344,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.518,6.8142,0;-6.5217,5.6995,0;.433,4.0104,0;-4.1403,7.1389,0;-3.529,7.3375,0;-1.5678,6.1272,0;-1.1201,5.6299,0;-.7152,5.2932,0;-.7152,4.6504,0;-1.685,6.3302,0;-1.1284,6.0088,0;-2.8685,3.97,0;-3.467,3.859,0;-1.9021,4.8754,0;-2.2469,4.3737,0;-2.8482,3.6728,0;-2.4549,7.0781,0;-.5639,6.6379,0;-.3817,5.6546,0;.0189,6.2374,0;-6.1101,2.5474,0;-7.0611,2.2384,0;-6.4311,1.9174,0;-4.771,3.1139,0;

Duplicates CHEMBL109040_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p0.sdf

Formula	C₂₇H₂₉NO₃
MW	415.53
InChIKey	RNXZIQREMYDCBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.2895
PSA	49.77
MR	125.556
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.34332
PM7_Total_Energy_ev	-4778.95622
PM7_Electronic_Energy_ev	-46720.6641
PM7_Dipole_Debye	5.61057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.596
PM7_LUMO_Energy_ev	0.102
PM7_COSMO_Area_square_ang	399.02
PM7_COSMO_Volue_cubic_ang	504.86
PM7_Electron_Affinity_ev	-0.102
PM7_Ionization_Energy_ev	8.596
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-4.247
PM7_Electronigativity_ev	4.247
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	2.0736961370429983
OPENEYE_Name	(1~{S},9~{R},10~{S},14~{S},17~{S},18~{E})-18-benzylidene-3-hydroxy-4-methoxy-17-methyl-17-azapentacyclo[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)CC4N(CC5)C
Canonical_SMILES	COc1ccc2c(c1O)[C@@]13CCN([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
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/b19-14+/t22-,23-,26-,27-/m1/s1
AuxInfo	1/0/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)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3635,6.3387,0;-6.0327,5.5955,0;0,2.0104,0;-4.3854,6.1308,0;-4.0764,5.1797,0;-5.7236,4.6445,0;-4.7455,4.4366,0;-1.5155,4.6354,0;-1.5982,4.1058,0;0,3.7604,0;-3.7163,6.8739,0;-1.6201,5.6299,0;-1.0982,4.9718,0;-1.5982,5.8378,0;-3.2401,4.3046,0;-2.4014,4.8492,0;-2.5982,4.1058,0;-2.7381,6.666,0;-3.0982,4.9718,0;-2.5982,5.8378,0;-.4728,6.1463,0;-6.5856,2.3929,0;-2.1935,5.8273,0;-1.0982,3.2398,0;-4.4365,3.4855,0;-6.8946,3.344,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.518,6.8142,0;-6.5217,5.6995,0;.433,4.0104,0;-4.1403,7.1389,0;-3.529,7.3375,0;-1.5678,6.1272,0;-1.1201,5.6299,0;-.7152,5.2932,0;-.7152,4.6504,0;-1.685,6.3302,0;-1.1284,6.0088,0;-2.8685,3.97,0;-3.467,3.859,0;-1.9021,4.8754,0;-2.2469,4.3737,0;-2.8482,3.6728,0;-2.4549,7.0781,0;-.5639,6.6379,0;-.3817,5.6546,0;.0189,6.2374,0;-6.1101,2.5474,0;-7.0611,2.2384,0;-6.4311,1.9174,0;-4.771,3.1139,0;
Duplicates	CHEMBL109040_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109040_p0.sdf