CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13137_t1 (10896)

Formula C₃₁H₄₅N₃O₇

MW 571.71

InChIKey VRQTZEKLSOTRAK-DQOMNOODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.53

logP 5.9568

PSA 146.38

MR 160.025

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.32992

PM7_Total_Energy_ev -7040.1266

PM7_Electronic_Energy_ev -67779.15761

PM7_Dipole_Debye 5.83642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.369

PM7_LUMO_Energy_ev -0.825

PM7_COSMO_Area_square_ang 613.6

PM7_COSMO_Volue_cubic_ang 742.67

PM7_Electron_Affinity_ev 0.825

PM7_Ionization_Energy_ev 9.369

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 3.040661165730337

OPENEYE_Name [(~{Z},1~{R})-1-[(3~{E})-3-[(2~{S})-2-[[(2~{Z},4~{Z},6~{E},8~{S})-8-[(2~{S})-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]iminopropyl]pent-3-enyl] carbamate

SMILES C1=C(C(=O)OC(C1)C(C=C(C=CC=CC(=O)NC(C(=O)N=CCCC(CC=CC)OC(=O)N)C(C)(C)C)C)C)OC

Canonical_SMILES C/C=CC[C@H](OC(=O)N)CC/C=N/C(=O)[C@H](C(C)(C)C)NC(=O)/C=CC=C/C(=C/[C@@H]([C@@H]1CC=C(C(=O)O1)OC)C)/C

InChI 1/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-11,13,16,18-20,22-24,27H,12,14-15,17H2,1-7H3,(H2,32,38)(H,34,35)/f/h34H,32H2

InChI_3D 1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-11,13,16,18-20,22-24,27H,12,14-15,17H2,1-7H3,(H2,32,38)(H,34,35)/b9-8-,13-10-,16-11-,21-20+,33-19+/t22-,23-,24-,27+/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,24,25,8,9,4,5,10,6,26,27,7,17,1,12,11,13,28,30,18,2,14,29,15,3,16,31,32,33,34,36,37,35,38,40,41,39/E:(4,5,6)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;w4;w5;;w8;;;s10;s6w11;s7;;;s1;s17;s8;s13;;;;;;s9;s10;s11s18s21;s15;s26s27;s22s23s24s29;s16;w12s15;s14s29;d3;d14;d15;d16;s3s18;s2s25;s16s30;s1;s4;s5;s6;s7;s8;s9;s10;s10;s11;s12;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s34;/rC:;-.8675,.4975,0;-.8675,1.5027,0;4.2875,2.1077,0;5.2259,1.7619,0;4.1177,3.0931,0;5.9944,2.4017,0;3.0208,-.3755,0;3.6606,-1.1441,0;7.6025,-.465,0;2.4108,2.7991,0;8.588,-.2952,0;3.1794,3.4389,0;6.9328,2.056,0;8.294,1.4117,0;5.0328,-2.4298,0;.8675,.4975,0;.8675,1.5027,0;2.0353,-.5453,0;3.0096,4.4243,0;.5342,3.4905,0;9.3311,4.2267,0;9.9237,2.9427,0;8.047,3.6341,0;-1.7313,-1.0038,0;4.6461,-.9743,0;6.617,-.6347,0;1.4725,3.1448,0;8.6397,2.35,0;5.6316,-.8045,0;8.9854,3.2884,0;5.2025,-3.4153,0;8.9337,.6431,0;7.7013,2.6958,0;-1.735,2.0001,0;7.1025,1.0705,0;7.3085,1.2419,0;4.0944,-2.0841,0;0,2.0104,0;-1.7328,-.0038,0;5.8013,-1.79,0;0,-.5,0;3.9032,1.7878,0;5.3107,1.2692,0;4.502,3.413,0;5.9095,2.8944,0;3.1937,.0937,0;3.4877,-1.6132,0;7.5176,.0278,0;7.6874,-.9577,0;2.4957,2.3063,0;8.9079,-.6795,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;2.1202,-1.038,0;1.9505,-.0525,0;1.5426,-.6302,0;3.5024,4.5092,0;2.5169,4.3394,0;2.9247,4.9171,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;8.8619,4.3996,0;9.8003,4.0539,0;9.504,4.6959,0;10.0966,3.4118,0;9.7509,2.4735,0;10.3929,2.7698,0;7.8742,3.1649,0;8.2199,4.1033,0;7.5779,3.807,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;4.731,-1.467,0;4.5612,-.4815,0;6.5322,-.142,0;6.7019,-1.1275,0;1.6454,3.614,0;9.1088,2.1772,0;5.5467,-.3118,0;4.8183,-3.7351,0;5.6717,-3.5881,0;7.6164,3.1885,0;

Duplicates DB13137_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t1.sdf

Formula	C₃₁H₄₅N₃O₇
MW	571.71
InChIKey	VRQTZEKLSOTRAK-DQOMNOODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.53
logP	5.9568
PSA	146.38
MR	160.025
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.32992
PM7_Total_Energy_ev	-7040.1266
PM7_Electronic_Energy_ev	-67779.15761
PM7_Dipole_Debye	5.83642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.369
PM7_LUMO_Energy_ev	-0.825
PM7_COSMO_Area_square_ang	613.6
PM7_COSMO_Volue_cubic_ang	742.67
PM7_Electron_Affinity_ev	0.825
PM7_Ionization_Energy_ev	9.369
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	3.040661165730337
OPENEYE_Name	[(~{Z},1~{R})-1-[(3~{E})-3-[(2~{S})-2-[[(2~{Z},4~{Z},6~{E},8~{S})-8-[(2~{S})-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]iminopropyl]pent-3-enyl] carbamate
SMILES	C1=C(C(=O)OC(C1)C(C=C(C=CC=CC(=O)NC(C(=O)N=CCCC(CC=CC)OC(=O)N)C(C)(C)C)C)C)OC
Canonical_SMILES	C/C=CC[C@H](OC(=O)N)CC/C=N/C(=O)[C@H](C(C)(C)C)NC(=O)/C=CC=C/C(=C/[C@@H]([C@@H]1CC=C(C(=O)O1)OC)C)/C
InChI	1/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-11,13,16,18-20,22-24,27H,12,14-15,17H2,1-7H3,(H2,32,38)(H,34,35)/f/h34H,32H2
InChI_3D	1S/C31H45N3O7/c1-8-9-14-23(40-30(32)38)15-12-19-33-28(36)27(31(4,5)6)34-26(35)16-11-10-13-21(2)20-22(3)24-17-18-25(39-7)29(37)41-24/h8-11,13,16,18-20,22-24,27H,12,14-15,17H2,1-7H3,(H2,32,38)(H,34,35)/b9-8-,13-10-,16-11-,21-20+,33-19+/t22-,23-,24-,27+/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,24,25,8,9,4,5,10,6,26,27,7,17,1,12,11,13,28,30,18,2,14,29,15,3,16,31,32,33,34,36,37,35,38,40,41,39/E:(4,5,6)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;w4;w5;;w8;;;s10;s6w11;s7;;;s1;s17;s8;s13;;;;;;s9;s10;s11s18s21;s15;s26s27;s22s23s24s29;s16;w12s15;s14s29;d3;d14;d15;d16;s3s18;s2s25;s16s30;s1;s4;s5;s6;s7;s8;s9;s10;s10;s11;s12;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s30;s32;s32;s34;/rC:;-.8675,.4975,0;-.8675,1.5027,0;4.2875,2.1077,0;5.2259,1.7619,0;4.1177,3.0931,0;5.9944,2.4017,0;3.0208,-.3755,0;3.6606,-1.1441,0;7.6025,-.465,0;2.4108,2.7991,0;8.588,-.2952,0;3.1794,3.4389,0;6.9328,2.056,0;8.294,1.4117,0;5.0328,-2.4298,0;.8675,.4975,0;.8675,1.5027,0;2.0353,-.5453,0;3.0096,4.4243,0;.5342,3.4905,0;9.3311,4.2267,0;9.9237,2.9427,0;8.047,3.6341,0;-1.7313,-1.0038,0;4.6461,-.9743,0;6.617,-.6347,0;1.4725,3.1448,0;8.6397,2.35,0;5.6316,-.8045,0;8.9854,3.2884,0;5.2025,-3.4153,0;8.9337,.6431,0;7.7013,2.6958,0;-1.735,2.0001,0;7.1025,1.0705,0;7.3085,1.2419,0;4.0944,-2.0841,0;0,2.0104,0;-1.7328,-.0038,0;5.8013,-1.79,0;0,-.5,0;3.9032,1.7878,0;5.3107,1.2692,0;4.502,3.413,0;5.9095,2.8944,0;3.1937,.0937,0;3.4877,-1.6132,0;7.5176,.0278,0;7.6874,-.9577,0;2.4957,2.3063,0;8.9079,-.6795,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;2.1202,-1.038,0;1.9505,-.0525,0;1.5426,-.6302,0;3.5024,4.5092,0;2.5169,4.3394,0;2.9247,4.9171,0;.3613,3.0213,0;.065,3.6634,0;.707,3.9597,0;8.8619,4.3996,0;9.8003,4.0539,0;9.504,4.6959,0;10.0966,3.4118,0;9.7509,2.4735,0;10.3929,2.7698,0;7.8742,3.1649,0;8.2199,4.1033,0;7.5779,3.807,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;4.731,-1.467,0;4.5612,-.4815,0;6.5322,-.142,0;6.7019,-1.1275,0;1.6454,3.614,0;9.1088,2.1772,0;5.5467,-.3118,0;4.8183,-3.7351,0;5.6717,-3.5881,0;7.6164,3.1885,0;
Duplicates	DB13137_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t1.sdf