CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13003 (10769)

Formula C₃₂H₃₈N₂O₅

MW 530.66

InChIKey RKHQGWMMUURILY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 82

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.11

logP 4.3006

PSA 101.65

MR 149.158

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.31641

PM7_Total_Energy_ev -6291.27183

PM7_Electronic_Energy_ev -65641.82174

PM7_Dipole_Debye 3.63566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 510.92

PM7_COSMO_Volue_cubic_ang 644.59

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 2.703677006837174

OPENEYE_Name [2-[(1~{S},2~{R},13~{S},14~{S},16~{R},17~{R},18~{S},20~{S})-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxo-ethyl] acetate

SMILES c1ccc(cc1)n2c3c(cn2)CC4(C(=C3)C(=CC5C4C(CC6(C5CC(C6(C(=O)COC(=O)C)O)C)C)O)C)C

Canonical_SMILES CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C=C(C2=Cc3c(C[C@]12C)cnn3c1ccccc1)C

InChI 1/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3

InChI_3D 1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1

AuxInfo 1/0/N:27,29,28,30,31,1,2,3,4,5,11,17,10,16,18,6,32,13,22,15,7,8,19,12,20,9,23,14,21,24,26,25,33,34,36,37,35,38,39/E:(7,8)(9,10)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;s9;;d10;d11s12;;;s7;;;s11;s17s19;s19;s17;s18s21;s12s16s21;s14s22;s18s20s25;s13;s15;s22;s24;s26;s14;d6;s8s9s33;d14;d15;s23;s25;s15s32;s1;s2;s3;s4;s5;s6;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s38;/rC:-6.9584,-6.7851,0;-7.8266,-6.2888,0;-6.0916,-6.2864,0;-7.828,-5.2836,0;-6.093,-5.2812,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.9612,-4.7747,0;-6.0928,-2.5163,0;-5.2249,-3.0139,0;-2.618,-2.5139,0;-4.3557,-2.5163,0;-3.489,-3.0152,0;-2.0019,1.8498,0;-1.9666,4.4953,0;-5.2249,-1.0027,0;-.0013,-1.0102,0;-2.6185,.5074,0;-2.6169,-1.5092,0;-1.7451,-1.0078,0;-3.4916,-1.0039,0;;-3.4961,.0034,0;-4.357,-1.5106,0;-.8741,.5117,0;-1.7438,.0022,0;-3.489,-4.0152,0;-1.6266,5.4357,0;1.7225,-.3088,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-1.662,2.7902,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-2.9864,1.6739,0;-2.951,4.3195,0;-4.0946,1.6479,0;.2533,1.8501,0;-1.3221,3.7307,0;-6.9577,-7.2851,0;-8.2589,-6.54,0;-5.6586,-6.5364,0;-8.262,-5.0355,0;-5.6596,-5.0319,0;-8.1936,-1.1516,0;-5.2251,-3.5139,0;-2.1853,-2.7644,0;-5.5459,-.6193,0;-4.9022,-.6208,0;.4987,-1.0109,0;-.002,-1.5102,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-2.1777,-.7572,0;-3.0591,-.753,0;.1731,.4691,0;-3.9883,-.0845,0;-3.989,-4.0152,0;-2.989,-4.0152,0;-3.489,-4.5152,0;-2.0969,5.6057,0;-1.1564,5.2658,0;-1.4567,5.906,0;1.8108,.1833,0;2.2147,-.3971,0;1.6343,-.801,0;-5.4732,-1.575,0;-4.9752,-2.4422,0;-5.6578,-2.2576,0;-.6276,-.062,0;-.4429,-.7445,0;-1.1254,-.9293,0;-2.1322,2.9602,0;-1.1918,2.6203,0;-4.587,1.7347,0;.7456,1.7624,0;

Duplicates DB13003

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13003.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13003.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13003.sdf

Formula	C₃₂H₃₈N₂O₅
MW	530.66
InChIKey	RKHQGWMMUURILY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	82
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.11
logP	4.3006
PSA	101.65
MR	149.158
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.31641
PM7_Total_Energy_ev	-6291.27183
PM7_Electronic_Energy_ev	-65641.82174
PM7_Dipole_Debye	3.63566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	510.92
PM7_COSMO_Volue_cubic_ang	644.59
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	2.703677006837174
OPENEYE_Name	[2-[(1~{S},2~{R},13~{S},14~{S},16~{R},17~{R},18~{S},20~{S})-17,20-dihydroxy-2,11,16,18-tetramethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,9,11-tetraen-17-yl]-2-oxo-ethyl] acetate
SMILES	c1ccc(cc1)n2c3c(cn2)CC4(C(=C3)C(=CC5C4C(CC6(C5CC(C6(C(=O)COC(=O)C)O)C)C)O)C)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C=C(C2=Cc3c(C[C@]12C)cnn3c1ccccc1)C
InChI	1/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3
InChI_3D	1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1
AuxInfo	1/0/N:27,29,28,30,31,1,2,3,4,5,11,17,10,16,18,6,32,13,22,15,7,8,19,12,20,9,23,14,21,24,26,25,33,34,36,37,35,38,39/E:(7,8)(9,10)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d7;s9;;d10;d11s12;;;s7;;;s11;s17s19;s19;s17;s18s21;s12s16s21;s14s22;s18s20s25;s13;s15;s22;s24;s26;s14;d6;s8s9s33;d14;d15;s23;s25;s15s32;s1;s2;s3;s4;s5;s6;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s37;s38;/rC:-6.9584,-6.7851,0;-7.8266,-6.2888,0;-6.0916,-6.2864,0;-7.828,-5.2836,0;-6.093,-5.2812,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.9612,-4.7747,0;-6.0928,-2.5163,0;-5.2249,-3.0139,0;-2.618,-2.5139,0;-4.3557,-2.5163,0;-3.489,-3.0152,0;-2.0019,1.8498,0;-1.9666,4.4953,0;-5.2249,-1.0027,0;-.0013,-1.0102,0;-2.6185,.5074,0;-2.6169,-1.5092,0;-1.7451,-1.0078,0;-3.4916,-1.0039,0;;-3.4961,.0034,0;-4.357,-1.5106,0;-.8741,.5117,0;-1.7438,.0022,0;-3.489,-4.0152,0;-1.6266,5.4357,0;1.7225,-.3088,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-1.662,2.7902,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-2.9864,1.6739,0;-2.951,4.3195,0;-4.0946,1.6479,0;.2533,1.8501,0;-1.3221,3.7307,0;-6.9577,-7.2851,0;-8.2589,-6.54,0;-5.6586,-6.5364,0;-8.262,-5.0355,0;-5.6596,-5.0319,0;-8.1936,-1.1516,0;-5.2251,-3.5139,0;-2.1853,-2.7644,0;-5.5459,-.6193,0;-4.9022,-.6208,0;.4987,-1.0109,0;-.002,-1.5102,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-2.1777,-.7572,0;-3.0591,-.753,0;.1731,.4691,0;-3.9883,-.0845,0;-3.989,-4.0152,0;-2.989,-4.0152,0;-3.489,-4.5152,0;-2.0969,5.6057,0;-1.1564,5.2658,0;-1.4567,5.906,0;1.8108,.1833,0;2.2147,-.3971,0;1.6343,-.801,0;-5.4732,-1.575,0;-4.9752,-2.4422,0;-5.6578,-2.2576,0;-.6276,-.062,0;-.4429,-.7445,0;-1.1254,-.9293,0;-2.1322,2.9602,0;-1.1918,2.6203,0;-4.587,1.7347,0;.7456,1.7624,0;
Duplicates	DB13003
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13003.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13003.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13003.sdf