CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187702_p0 (2529630)

Formula C₂₈H₃₀N₂O₉

MW 538.55

InChIKey DJDLTCXFMYDBIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 1

HB_Acceptor 7

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -2.45

logP -0.352

PSA 147.59

MR 142.398

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.53322

PM7_Total_Energy_ev -6870.84498

PM7_Electronic_Energy_ev -70838.20978

PM7_Dipole_Debye 4.82793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -1.953

PM7_COSMO_Area_square_ang 465

PM7_COSMO_Volue_cubic_ang 615.68

PM7_Electron_Affinity_ev 1.953

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -5.4335

PM7_Electronigativity_ev 5.4335

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 4.241189807498922

OPENEYE_Name (1~{R},2~{S},10~{R},11~{R},12~{S},13~{R},21~{R})-12-acetonyl-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraene-5,8,14,16,19-pentone

SMILES C12=C(C(=O)C(=C(C1=O)C)OC)C3C4CC5=C(C(=O)C(=C(C5=O)C)OC)C(N4C(C(C2=O)N3C)CC(=O)C)CO

Canonical_SMILES OC[C@@H]1N2[C@@H](CC(=O)C)[C@H]3N([C@@H]([C@@H]2CC2=C1C(=O)C(=C(C2=O)C)OC)C1=C(C3=O)C(=O)C(=C(C1=O)OC)C)C

InChI 1/C28H30N2O9/c1-10(32)7-14-21-24(35)19-18(26(37)28(39-6)12(3)23(19)34)20(29(21)4)15-8-13-17(16(9-31)30(14)15)25(36)27(38-5)11(2)22(13)33/h14-16,20-21,31H,7-9H2,1-6H3

InChI_3D 1S/C28H30N2O9/c1-10(32)7-14-21-24(35)19-18(26(37)28(39-6)12(3)23(19)34)20(29(21)4)15-8-13-17(16(9-31)30(14)15)25(36)27(38-5)11(2)22(13)33/h14-16,20-21,31H,7-9H2,1-6H3/t14-,15-,16-,20-,21+/m0/s1

AuxInfo 1/0/N:23,22,21,24,26,25,27,15,28,14,6,5,3,20,19,17,4,2,1,16,18,11,9,13,12,10,8,7,29,30,37,36,33,31,35,34,32,39,38/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;d6;s1s5;s2s7;s3s6;s4s8;s1;;s3;s2;s4;s13;s15s16;s18;s5;s6;s14;;;;s14s20;s17;s16s18s24;s17s19s20;d9;d10;d11;d12;d13;d14;s28;s7s25;s8s26;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s37;/rC:;-.5,-.866,0;-2.4848,-1.0397,0;-3.4245,-.6977,0;1.5,-.866,0;-4.7829,-2.968,0;1,-1.7321,0;-4.0169,-2.3252,0;1,0,0;0,-1.7321,0;-4.6093,-3.9528,0;-4.1905,-1.3404,0;-6.7346,2.1456,0;-7.3324,-.8881,0;-2.3112,-2.0245,0;-1.5,-.866,0;-3.5981,.2872,0;-5.8685,1.6456,0;-1.3264,-1.8508,0;-5.2257,.8796,0;3.25,-.866,0;-5.7226,-2.626,0;-8.2721,-.5461,0;-4.1365,1.6456,0;2.5,-2.5981,0;-2.9036,-3.6521,0;-6.5663,-.2453,0;-2.6133,.4608,0;-5.0025,2.1456,0;-4.583,.1135,0;1.5,.866,0;-.5,-2.5981,0;-3.6696,-4.2949,0;-5.1302,-.9984,0;-7.6006,1.6456,0;-7.1587,-1.8729,0;-1.6285,.6345,0;1.5,-2.5981,0;-3.0772,-2.6673,0;-2.2243,-2.5169,0;-2.8036,-2.1113,0;-1.9698,-1.037,0;-3.685,.7796,0;-6.1899,1.2626,0;-1.2395,-2.3432,0;-4.8427,1.2009,0;3.25,-.366,0;3.25,-1.366,0;3.75,-.866,0;-5.8936,-3.0959,0;-5.5516,-2.1562,0;-6.1925,-2.455,0;-8.4431,-1.0159,0;-8.7419,-.3751,0;-8.101,-.0762,0;-3.8865,2.0786,0;-4.3865,1.2126,0;-3.7035,1.3956,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-2.4112,-3.5653,0;-2.8167,-4.1445,0;-3.396,-3.7389,0;-6.8877,.1377,0;-6.2449,-.6283,0;-2.5265,-.0316,0;-2.7002,.9532,0;-1.3071,.2514,0;

Duplicates CHEMBL5187702_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p0.sdf

Formula	C₂₈H₃₀N₂O₉
MW	538.55
InChIKey	DJDLTCXFMYDBIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	1
HB_Acceptor	7
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-2.45
logP	-0.352
PSA	147.59
MR	142.398
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.53322
PM7_Total_Energy_ev	-6870.84498
PM7_Electronic_Energy_ev	-70838.20978
PM7_Dipole_Debye	4.82793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-1.953
PM7_COSMO_Area_square_ang	465
PM7_COSMO_Volue_cubic_ang	615.68
PM7_Electron_Affinity_ev	1.953
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-5.4335
PM7_Electronigativity_ev	5.4335
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	4.241189807498922
OPENEYE_Name	(1~{R},2~{S},10~{R},11~{R},12~{S},13~{R},21~{R})-12-acetonyl-10-(hydroxymethyl)-7,18-dimethoxy-6,17,21-trimethyl-11,21-diazapentacyclo[11.7.1.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-4(9),6,15(20),17-tetraene-5,8,14,16,19-pentone
SMILES	C12=C(C(=O)C(=C(C1=O)C)OC)C3C4CC5=C(C(=O)C(=C(C5=O)C)OC)C(N4C(C(C2=O)N3C)CC(=O)C)CO
Canonical_SMILES	OC[C@@H]1N2[C@@H](CC(=O)C)[C@H]3N([C@@H]([C@@H]2CC2=C1C(=O)C(=C(C2=O)C)OC)C1=C(C3=O)C(=O)C(=C(C1=O)OC)C)C
InChI	1/C28H30N2O9/c1-10(32)7-14-21-24(35)19-18(26(37)28(39-6)12(3)23(19)34)20(29(21)4)15-8-13-17(16(9-31)30(14)15)25(36)27(38-5)11(2)22(13)33/h14-16,20-21,31H,7-9H2,1-6H3
InChI_3D	1S/C28H30N2O9/c1-10(32)7-14-21-24(35)19-18(26(37)28(39-6)12(3)23(19)34)20(29(21)4)15-8-13-17(16(9-31)30(14)15)25(36)27(38-5)11(2)22(13)33/h14-16,20-21,31H,7-9H2,1-6H3/t14-,15-,16-,20-,21+/m0/s1
AuxInfo	1/0/N:23,22,21,24,26,25,27,15,28,14,6,5,3,20,19,17,4,2,1,16,18,11,9,13,12,10,8,7,29,30,37,36,33,31,35,34,32,39,38/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;d6;s1s5;s2s7;s3s6;s4s8;s1;;s3;s2;s4;s13;s15s16;s18;s5;s6;s14;;;;s14s20;s17;s16s18s24;s17s19s20;d9;d10;d11;d12;d13;d14;s28;s7s25;s8s26;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s37;/rC:;-.5,-.866,0;-2.4848,-1.0397,0;-3.4245,-.6977,0;1.5,-.866,0;-4.7829,-2.968,0;1,-1.7321,0;-4.0169,-2.3252,0;1,0,0;0,-1.7321,0;-4.6093,-3.9528,0;-4.1905,-1.3404,0;-6.7346,2.1456,0;-7.3324,-.8881,0;-2.3112,-2.0245,0;-1.5,-.866,0;-3.5981,.2872,0;-5.8685,1.6456,0;-1.3264,-1.8508,0;-5.2257,.8796,0;3.25,-.866,0;-5.7226,-2.626,0;-8.2721,-.5461,0;-4.1365,1.6456,0;2.5,-2.5981,0;-2.9036,-3.6521,0;-6.5663,-.2453,0;-2.6133,.4608,0;-5.0025,2.1456,0;-4.583,.1135,0;1.5,.866,0;-.5,-2.5981,0;-3.6696,-4.2949,0;-5.1302,-.9984,0;-7.6006,1.6456,0;-7.1587,-1.8729,0;-1.6285,.6345,0;1.5,-2.5981,0;-3.0772,-2.6673,0;-2.2243,-2.5169,0;-2.8036,-2.1113,0;-1.9698,-1.037,0;-3.685,.7796,0;-6.1899,1.2626,0;-1.2395,-2.3432,0;-4.8427,1.2009,0;3.25,-.366,0;3.25,-1.366,0;3.75,-.866,0;-5.8936,-3.0959,0;-5.5516,-2.1562,0;-6.1925,-2.455,0;-8.4431,-1.0159,0;-8.7419,-.3751,0;-8.101,-.0762,0;-3.8865,2.0786,0;-4.3865,1.2126,0;-3.7035,1.3956,0;2.5,-2.0981,0;2.5,-3.0981,0;3,-2.5981,0;-2.4112,-3.5653,0;-2.8167,-4.1445,0;-3.396,-3.7389,0;-6.8877,.1377,0;-6.2449,-.6283,0;-2.5265,-.0316,0;-2.7002,.9532,0;-1.3071,.2514,0;
Duplicates	CHEMBL5187702_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187702_p0.sdf