CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197588_p0 (2540468)

Formula C₃₄H₄₉N₃O₃

MW 547.78

InChIKey OGTRJMNMYXCNRS-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.21

logP 7.558

PSA 62.83

MR 163.037

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.13388

PM7_Total_Energy_ev -6281.5663

PM7_Electronic_Energy_ev -75071.41724

PM7_Dipole_Debye 3.84704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.227

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 497.53

PM7_COSMO_Volue_cubic_ang 711.56

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 8.227

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -4.2035

PM7_Electronigativity_ev 4.2035

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 2.1957763452218217

OPENEYE_Name 1-[2-(dimethylamino)ethyl]-3-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-18,20-dioxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),22,24-pentaen-8-yl]urea

SMILES c1c2c(c(c3c1OCO3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)NCCN(C)C)C)C)C)C

Canonical_SMILES CN(CCNC(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2OCOc2c1C)C)C

InChI 1/C34H49N3O3/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-39-26)10-12-33(5)27-20-31(3,36-29(38)35-17-18-37(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,27H,12-18,20-21H2,1-8H3,(H2,35,36,38)/f/h35-36H

InChI_3D 1S/C34H49N3O3/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-39-26)10-12-33(5)27-20-31(3,36-29(38)35-17-18-37(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,27H,12-18,20-21H2,1-8H3,(H2,35,36,38)/t27-,30-,31-,32-,33+,34-/m1/s1

AuxInfo 1/1/N:25,28,30,26,27,29,31,32,7,9,8,12,15,13,16,14,33,34,1,17,18,4,3,2,10,5,19,6,11,22,24,20,21,23,36,35,37,38,39,40/E:(7,8)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;s3;d7;;s2d9;;s9;;s13;;s15;;;s17;s8s10;s12s19;s13s15s19;s14s20s21;s16s17;s4;s20;s21;s22;s23;s24;;;;s33;s11s24;s11s33;s31s32s34;d11;s5s18;s6s18;s1;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;-1.5,-2.5981,0;-2,0,0;-1.5,-.866,0;-6.4622,2.3662,0;-3,0,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-6,-1.732,0;-6.5,-.866,0;-5,0,0;2.5827,.3364,0;-4.5,-.866,0;-2,-1.7321,0;-3.5,-.866,0;-5,-1.732,0;-3,-1.732,0;-6,0,0;1.5,-2.5981,0;-2.5,-.866,0;-4,-1.732,0;-5.5,-.866,0;-2.125,-3.2476,0;-7.6445,.5985,0;-8.413,6.2642,0;-9.5263,4.9374,0;-7.0546,3.9938,0;-7.8206,4.6366,0;-5.6961,1.7234,0;-6.2885,3.351,0;-8.5866,5.2794,0;-7.4019,2.0242,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;-.25,-3.0311,0;-1.75,-3.0311,0;-1.75,.433,0;-3.4698,.171,0;-2.9132,.4924,0;-4.4132,-3.0905,0;-4.9698,-2.7691,0;-3.0302,-2.7691,0;-3.5868,-3.0905,0;-5.9132,-2.2245,0;-6.4698,-1.9031,0;-6.883,-1.1874,0;-6.883,-.5446,0;-5.0868,.4924,0;-4.5302,.171,0;2.7372,.8119,0;3.0717,.2325,0;-4.25,-.433,0;1.933,-2.3481,0;1.067,-2.8481,0;1.75,-3.0311,0;-2.933,-1.116,0;-2.067,-.616,0;-2.75,-.433,0;-3.567,-1.982,0;-4.433,-1.482,0;-4.25,-2.1651,0;-5.933,-1.116,0;-5.067,-.616,0;-5.75,-.433,0;-1.692,-2.9976,0;-2.558,-3.4976,0;-1.875,-3.6806,0;-7.8155,.1287,0;-7.4735,1.0684,0;-8.1143,.7695,0;-7.9206,6.1774,0;-8.9054,6.351,0;-8.3262,6.7566,0;-9.3553,4.4675,0;-9.6973,5.4072,0;-9.9962,4.7663,0;-7.3759,3.6108,0;-6.7332,4.3768,0;-8.142,4.2536,0;-7.4992,5.0196,0;-5.2263,1.8944,0;-5.8187,3.522,0;

Duplicates CHEMBL5197588_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p0.sdf

Formula	C₃₄H₄₉N₃O₃
MW	547.78
InChIKey	OGTRJMNMYXCNRS-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.21
logP	7.558
PSA	62.83
MR	163.037
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.13388
PM7_Total_Energy_ev	-6281.5663
PM7_Electronic_Energy_ev	-75071.41724
PM7_Dipole_Debye	3.84704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.227
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	497.53
PM7_COSMO_Volue_cubic_ang	711.56
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	8.227
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-4.2035
PM7_Electronigativity_ev	4.2035
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	2.1957763452218217
OPENEYE_Name	1-[2-(dimethylamino)ethyl]-3-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-18,20-dioxahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),22,24-pentaen-8-yl]urea
SMILES	c1c2c(c(c3c1OCO3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)NCCN(C)C)C)C)C)C
Canonical_SMILES	CN(CCNC(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2OCOc2c1C)C)C
InChI	1/C34H49N3O3/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-39-26)10-12-33(5)27-20-31(3,36-29(38)35-17-18-37(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,27H,12-18,20-21H2,1-8H3,(H2,35,36,38)/f/h35-36H
InChI_3D	1S/C34H49N3O3/c1-22-23-9-11-32(4)25(24(23)19-26-28(22)40-21-39-26)10-12-33(5)27-20-31(3,36-29(38)35-17-18-37(7)8)15-13-30(27,2)14-16-34(32,33)6/h9-11,19,27H,12-18,20-21H2,1-8H3,(H2,35,36,38)/t27-,30-,31-,32-,33+,34-/m1/s1
AuxInfo	1/1/N:25,28,30,26,27,29,31,32,7,9,8,12,15,13,16,14,33,34,1,17,18,4,3,2,10,5,19,6,11,22,24,20,21,23,36,35,37,38,39,40/E:(7,8)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s1;s4d5;s3;d7;;s2d9;;s9;;s13;;s15;;;s17;s8s10;s12s19;s13s15s19;s14s20s21;s16s17;s4;s20;s21;s22;s23;s24;;;;s33;s11s24;s11s33;s31s32s34;d11;s5s18;s6s18;s1;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s36;/rC:;-.5,-.866,0;0,-1.7321,0;1,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-2.5981,0;-1.5,-2.5981,0;-2,0,0;-1.5,-.866,0;-6.4622,2.3662,0;-3,0,0;-4.5,-2.5981,0;-3.5,-2.5981,0;-6,-1.732,0;-6.5,-.866,0;-5,0,0;2.5827,.3364,0;-4.5,-.866,0;-2,-1.7321,0;-3.5,-.866,0;-5,-1.732,0;-3,-1.732,0;-6,0,0;1.5,-2.5981,0;-2.5,-.866,0;-4,-1.732,0;-5.5,-.866,0;-2.125,-3.2476,0;-7.6445,.5985,0;-8.413,6.2642,0;-9.5263,4.9374,0;-7.0546,3.9938,0;-7.8206,4.6366,0;-5.6961,1.7234,0;-6.2885,3.351,0;-8.5866,5.2794,0;-7.4019,2.0242,0;1.6691,.7431,0;2.4781,-.6581,0;-.25,.433,0;-.25,-3.0311,0;-1.75,-3.0311,0;-1.75,.433,0;-3.4698,.171,0;-2.9132,.4924,0;-4.4132,-3.0905,0;-4.9698,-2.7691,0;-3.0302,-2.7691,0;-3.5868,-3.0905,0;-5.9132,-2.2245,0;-6.4698,-1.9031,0;-6.883,-1.1874,0;-6.883,-.5446,0;-5.0868,.4924,0;-4.5302,.171,0;2.7372,.8119,0;3.0717,.2325,0;-4.25,-.433,0;1.933,-2.3481,0;1.067,-2.8481,0;1.75,-3.0311,0;-2.933,-1.116,0;-2.067,-.616,0;-2.75,-.433,0;-3.567,-1.982,0;-4.433,-1.482,0;-4.25,-2.1651,0;-5.933,-1.116,0;-5.067,-.616,0;-5.75,-.433,0;-1.692,-2.9976,0;-2.558,-3.4976,0;-1.875,-3.6806,0;-7.8155,.1287,0;-7.4735,1.0684,0;-8.1143,.7695,0;-7.9206,6.1774,0;-8.9054,6.351,0;-8.3262,6.7566,0;-9.3553,4.4675,0;-9.6973,5.4072,0;-9.9962,4.7663,0;-7.3759,3.6108,0;-6.7332,4.3768,0;-8.142,4.2536,0;-7.4992,5.0196,0;-5.2263,1.8944,0;-5.8187,3.522,0;
Duplicates	CHEMBL5197588_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197588_p0.sdf