CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108608_p7 (9225)

Formula C₃₃H₃₃N₂O₂

MW 489.64

InChIKey JLMRSZXETXDEJC-CJVWLTMLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 8

Number_Bonds 77

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.17

logP 6.3458

PSA 49.69

MR 153.207

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 167.76614

PM7_Total_Energy_ev -5454.01823

PM7_Electronic_Energy_ev -59395.66895

PM7_Dipole_Debye 13.7841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.247

PM7_LUMO_Energy_ev -3.358

PM7_COSMO_Area_square_ang 462.73

PM7_COSMO_Volue_cubic_ang 591.14

PM7_Electron_Affinity_ev 3.358

PM7_Ionization_Energy_ev 10.247

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -6.8025

PM7_Electronigativity_ev 6.8025

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 6.717086115546524

OPENEYE_Name (1~{S},2~{S},13~{R},14~{R},24~{S},26~{E})-26-benzylidene-19-methoxy-24-methyl-4-aza-24-azoniaheptacyclo[12.7.3.2^{2,13}.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]hexacosa-3(11),5,7,9,16(21),17,19-heptaen-20-ol

SMILES c1ccc(cc1)C=C2CC34Cc5c6ccccc6[nH]c5C2C37c8c(ccc(c8O)OC)CC4[NH+](CC7)C

Canonical_SMILES COc1ccc2c(c1O)[C@@]13CC[N@@H+]([C@H](C2)[C@@]23Cc3c([C@H]1/C(=C/c1ccccc1)/C2)[nH]c1c3cccc1)C

InChI 1/C33H32N2O2/c1-35-15-14-33-28-22(16-20-8-4-3-5-9-20)18-32(33,19-24-23-10-6-7-11-25(23)34-30(24)28)27(35)17-21-12-13-26(37-2)31(36)29(21)33/h3-13,16,27-28,34,36H,14-15,17-19H2,1-2H3/p+1/fC33H33N2O2/h35H/q+1

InChI_3D 1S/C33H32N2O2/c1-35-15-14-33-28-22(16-20-8-4-3-5-9-20)18-32(33,19-24-23-10-6-7-11-25(23)34-30(24)28)27(35)17-21-12-13-26(37-2)31(36)29(21)33/h3-13,16,27-28,34,36H,14-15,17-19H2,1-2H3/p+1/b22-16+/t27-,28-,32+,33-/m1/s1

AuxInfo 1/1/N:32,33,1,3,4,2,5,7,8,6,10,9,11,26,27,22,23,25,24,13,14,21,12,15,17,18,29,28,16,20,19,31,30,34,35,36,37/E:(4,5)(8,9)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;d6;d7s8;s9;s12;d14;d10s12;s11;s16d18;d15;;s13w21;s14;s15;s21;;s26;s20s21;s23;s16s26s28;s24s25s29s30;;;s17s20;s27s29s32;s19;s18s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s36;s35;/rC:;1.6025,4.9449,0;-.8675,.4975,0;.8675,.4975,0;1.707,3.9504,0;.6889,5.3517,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3635,6.3387,0;.898,3.3626,0;-6.0327,5.5956,0;-.1201,4.7639,0;0,2.0104,0;-4.3854,6.1308,0;-1.0982,4.9718,0;-4.0764,5.1797,0;-.0155,3.7694,0;-5.7236,4.6445,0;-4.7455,4.4366,0;-1.5982,4.1058,0;-1.5155,4.6354,0;0,3.7604,0;-3.7163,6.8739,0;-1.5982,5.8378,0;-1.6201,5.6299,0;-4.0764,5.1797,0;-4.3854,6.1308,0;-2.5982,4.1058,0;-2.7381,6.666,0;-3.0982,4.9718,0;-2.5982,5.8378,0;-3.0607,8.4965,0;-6.0838,2.9503,0;-.9291,3.3626,0;-3.7163,6.8739,0;-4.4365,3.4855,0;-6.3928,3.9014,0;0,-.5,0;2.007,5.2388,0;-1.3001,.2469,0;1.3001,.2469,0;2.1638,3.7471,0;.6367,5.8489,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.518,6.8142,0;.9503,2.8654,0;-6.5217,5.6995,0;.433,4.0104,0;-4.1403,7.1389,0;-3.5289,7.3375,0;-1.685,6.3302,0;-1.1284,6.0088,0;-1.5678,6.1272,0;-1.1201,5.6299,0;-4.0938,4.68,0;-4.5715,5.1101,0;-4.8269,5.896,0;-4.6932,6.5248,0;-2.8482,3.6728,0;-2.4035,7.0376,0;-3.5243,8.6838,0;-2.5971,8.3092,0;-2.8734,8.9601,0;-5.6082,3.1048,0;-6.5593,2.7958,0;-5.9293,2.4748,0;-1.033,2.8736,0;-3.9474,3.3816,0;-4.1403,7.1389,0;

Duplicates CHEMBL108608_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108608_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108608_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108608_p7.sdf

Formula	C₃₃H₃₃N₂O₂
MW	489.64
InChIKey	JLMRSZXETXDEJC-CJVWLTMLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	8
Number_Bonds	77
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.17
logP	6.3458
PSA	49.69
MR	153.207
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	167.76614
PM7_Total_Energy_ev	-5454.01823
PM7_Electronic_Energy_ev	-59395.66895
PM7_Dipole_Debye	13.7841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.247
PM7_LUMO_Energy_ev	-3.358
PM7_COSMO_Area_square_ang	462.73
PM7_COSMO_Volue_cubic_ang	591.14
PM7_Electron_Affinity_ev	3.358
PM7_Ionization_Energy_ev	10.247
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-6.8025
PM7_Electronigativity_ev	6.8025
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	6.717086115546524
OPENEYE_Name	(1~{S},2~{S},13~{R},14~{R},24~{S},26~{E})-26-benzylidene-19-methoxy-24-methyl-4-aza-24-azoniaheptacyclo[12.7.3.2^{2,13}.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]hexacosa-3(11),5,7,9,16(21),17,19-heptaen-20-ol
SMILES	c1ccc(cc1)C=C2CC34Cc5c6ccccc6[nH]c5C2C37c8c(ccc(c8O)OC)CC4[NH+](CC7)C
Canonical_SMILES	COc1ccc2c(c1O)[C@@]13CC[N@@H+]([C@H](C2)[C@@]23Cc3c([C@H]1/C(=C/c1ccccc1)/C2)[nH]c1c3cccc1)C
InChI	1/C33H32N2O2/c1-35-15-14-33-28-22(16-20-8-4-3-5-9-20)18-32(33,19-24-23-10-6-7-11-25(23)34-30(24)28)27(35)17-21-12-13-26(37-2)31(36)29(21)33/h3-13,16,27-28,34,36H,14-15,17-19H2,1-2H3/p+1/fC33H33N2O2/h35H/q+1
InChI_3D	1S/C33H32N2O2/c1-35-15-14-33-28-22(16-20-8-4-3-5-9-20)18-32(33,19-24-23-10-6-7-11-25(23)34-30(24)28)27(35)17-21-12-13-26(37-2)31(36)29(21)33/h3-13,16,27-28,34,36H,14-15,17-19H2,1-2H3/p+1/b22-16+/t27-,28-,32+,33-/m1/s1
AuxInfo	1/1/N:32,33,1,3,4,2,5,7,8,6,10,9,11,26,27,22,23,25,24,13,14,21,12,15,17,18,29,28,16,20,19,31,30,34,35,36,37/E:(4,5)(8,9)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;s5;d9;d6;d7s8;s9;s12;d14;d10s12;s11;s16d18;d15;;s13w21;s14;s15;s21;;s26;s20s21;s23;s16s26s28;s24s25s29s30;;;s17s20;s27s29s32;s19;s18s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s32;s32;s33;s33;s33;s34;s36;s35;/rC:;1.6025,4.9449,0;-.8675,.4975,0;.8675,.4975,0;1.707,3.9504,0;.6889,5.3517,0;-.8675,1.5027,0;.8675,1.5027,0;-5.3635,6.3387,0;.898,3.3626,0;-6.0327,5.5956,0;-.1201,4.7639,0;0,2.0104,0;-4.3854,6.1308,0;-1.0982,4.9718,0;-4.0764,5.1797,0;-.0155,3.7694,0;-5.7236,4.6445,0;-4.7455,4.4366,0;-1.5982,4.1058,0;-1.5155,4.6354,0;0,3.7604,0;-3.7163,6.8739,0;-1.5982,5.8378,0;-1.6201,5.6299,0;-4.0764,5.1797,0;-4.3854,6.1308,0;-2.5982,4.1058,0;-2.7381,6.666,0;-3.0982,4.9718,0;-2.5982,5.8378,0;-3.0607,8.4965,0;-6.0838,2.9503,0;-.9291,3.3626,0;-3.7163,6.8739,0;-4.4365,3.4855,0;-6.3928,3.9014,0;0,-.5,0;2.007,5.2388,0;-1.3001,.2469,0;1.3001,.2469,0;2.1638,3.7471,0;.6367,5.8489,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.518,6.8142,0;.9503,2.8654,0;-6.5217,5.6995,0;.433,4.0104,0;-4.1403,7.1389,0;-3.5289,7.3375,0;-1.685,6.3302,0;-1.1284,6.0088,0;-1.5678,6.1272,0;-1.1201,5.6299,0;-4.0938,4.68,0;-4.5715,5.1101,0;-4.8269,5.896,0;-4.6932,6.5248,0;-2.8482,3.6728,0;-2.4035,7.0376,0;-3.5243,8.6838,0;-2.5971,8.3092,0;-2.8734,8.9601,0;-5.6082,3.1048,0;-6.5593,2.7958,0;-5.9293,2.4748,0;-1.033,2.8736,0;-3.9474,3.3816,0;-4.1403,7.1389,0;
Duplicates	CHEMBL108608_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108608_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108608_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108608_p7.sdf