CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13137_t0 (10895)

Formula C₃₁H₄₅N₃O₇

MW 571.71

InChIKey IEKGSKLKBICCHQ-BEPTVWBNNA-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 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.81

logP 5.9901

PSA 146.05

MR 158.668

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.5181

PM7_Total_Energy_ev -7040.47667

PM7_Electronic_Energy_ev -68577.10212

PM7_Dipole_Debye 4.06644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.76

PM7_COSMO_Area_square_ang 618.84

PM7_COSMO_Volue_cubic_ang 745.69

PM7_Electron_Affinity_ev 0.76

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.409

PM7_Global_Hardness_ev 4.2045

PM7_Global_Softness_ev 0.23784040908550363

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -1.051125

PM7_Electrophilicity_ev 2.9309383101438935

OPENEYE_Name [(~{Z},1~{S})-1-[(~{Z})-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]amino]allyl]pent-3-enyl] carbamate

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

Canonical_SMILES C/C=CC[C@H](OC(=O)N)C/C=CNC(=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/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/f/h33-34H,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/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/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;;;w10;s6w11;s7;;;s1;s17;s8;s13;;;;;;s9;s10;s11s18s21;s15;s26s27;s22s23s24s29;s16;s12s15;s14s29;d3;d14;d15;d16;s3s18;s2s25;s16s30;s1;s4;s5;s6;s7;s8;s9;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;s33;s34;/rC:;-.8675,.4975,0;-.8675,1.5027,0;-1.3425,4.1819,0;-2.2809,4.5277,0;-.574,4.8217,0;-2.4506,5.5131,0;-4.1792,.8214,0;-4.9478,.1817,0;-6.133,2.7498,0;.5342,3.4905,0;-5.1475,2.9195,0;.3644,4.476,0;-3.389,5.8588,0;-5.4416,4.6265,0;-8.1556,-.235,0;.8675,.4975,0;.8675,1.5027,0;-3.2409,.4757,0;1.133,5.1158,0;2.4108,2.7991,0;-6.9726,6.2562,0;-5.6885,6.8488,0;-6.3799,4.9722,0;-1.7313,-1.0038,0;-5.8861,.5274,0;-6.4787,1.8114,0;1.4725,3.1448,0;-5.0959,5.5648,0;-6.8244,.8731,0;-6.0342,5.9105,0;-8.5014,-1.1734,0;-4.8018,3.8579,0;-4.1575,5.2191,0;-1.735,2.0001,0;-3.5587,6.8443,0;-6.4271,4.4567,0;-8.7954,.5335,0;0,2.0104,0;-1.7328,-.0038,0;-7.1702,-.0652,0;0,-.5,0;-1.2576,3.6892,0;-2.6651,4.2078,0;-.6588,5.3144,0;-2.0664,5.833,0;-4.2641,1.3142,0;-4.8629,-.3111,0;-6.4529,3.1341,0;.1499,3.1706,0;-4.8277,2.5353,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-3.4137,.0065,0;-3.068,.9449,0;-2.7717,.3029,0;.8131,5.5,0;1.4528,4.7315,0;1.5172,5.4356,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;-7.1454,5.787,0;-6.7997,6.7254,0;-7.4417,6.4291,0;-6.1577,7.0217,0;-5.2193,6.676,0;-5.5157,7.318,0;-5.9108,4.7993,0;-6.8491,5.145,0;-6.5528,4.503,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-5.7133,.9965,0;-6.059,.0582,0;-6.0096,1.6386,0;-6.9479,1.9843,0;1.6454,3.614,0;-4.923,6.034,0;-7.2936,1.0459,0;-8.9941,-1.2582,0;-8.1815,-1.5576,0;-4.3091,3.9428,0;-4.0727,4.7263,0;

Duplicates DB13137_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t0.sdf

Formula	C₃₁H₄₅N₃O₇
MW	571.71
InChIKey	IEKGSKLKBICCHQ-BEPTVWBNNA-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	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.81
logP	5.9901
PSA	146.05
MR	158.668
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.5181
PM7_Total_Energy_ev	-7040.47667
PM7_Electronic_Energy_ev	-68577.10212
PM7_Dipole_Debye	4.06644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.76
PM7_COSMO_Area_square_ang	618.84
PM7_COSMO_Volue_cubic_ang	745.69
PM7_Electron_Affinity_ev	0.76
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.409
PM7_Global_Hardness_ev	4.2045
PM7_Global_Softness_ev	0.23784040908550363
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-1.051125
PM7_Electrophilicity_ev	2.9309383101438935
OPENEYE_Name	[(~{Z},1~{S})-1-[(~{Z})-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]amino]allyl]pent-3-enyl] carbamate
SMILES	C1=C(C(=O)OC(C1)C(C=C(C=CC=CC(=O)NC(C(=O)NC=CCC(CC=CC)OC(=O)N)C(C)(C)C)C)C)OC
Canonical_SMILES	C/C=CC[C@H](OC(=O)N)C/C=CNC(=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/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/f/h33-34H,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/h8-13,16,18-20,22-24,27H,14-15,17H2,1-7H3,(H2,32,38)(H,33,36)(H,34,35)/b9-8-,13-10-,16-11-,19-12-,21-20+/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;;;w10;s6w11;s7;;;s1;s17;s8;s13;;;;;;s9;s10;s11s18s21;s15;s26s27;s22s23s24s29;s16;s12s15;s14s29;d3;d14;d15;d16;s3s18;s2s25;s16s30;s1;s4;s5;s6;s7;s8;s9;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;s33;s34;/rC:;-.8675,.4975,0;-.8675,1.5027,0;-1.3425,4.1819,0;-2.2809,4.5277,0;-.574,4.8217,0;-2.4506,5.5131,0;-4.1792,.8214,0;-4.9478,.1817,0;-6.133,2.7498,0;.5342,3.4905,0;-5.1475,2.9195,0;.3644,4.476,0;-3.389,5.8588,0;-5.4416,4.6265,0;-8.1556,-.235,0;.8675,.4975,0;.8675,1.5027,0;-3.2409,.4757,0;1.133,5.1158,0;2.4108,2.7991,0;-6.9726,6.2562,0;-5.6885,6.8488,0;-6.3799,4.9722,0;-1.7313,-1.0038,0;-5.8861,.5274,0;-6.4787,1.8114,0;1.4725,3.1448,0;-5.0959,5.5648,0;-6.8244,.8731,0;-6.0342,5.9105,0;-8.5014,-1.1734,0;-4.8018,3.8579,0;-4.1575,5.2191,0;-1.735,2.0001,0;-3.5587,6.8443,0;-6.4271,4.4567,0;-8.7954,.5335,0;0,2.0104,0;-1.7328,-.0038,0;-7.1702,-.0652,0;0,-.5,0;-1.2576,3.6892,0;-2.6651,4.2078,0;-.6588,5.3144,0;-2.0664,5.833,0;-4.2641,1.3142,0;-4.8629,-.3111,0;-6.4529,3.1341,0;.1499,3.1706,0;-4.8277,2.5353,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-3.4137,.0065,0;-3.068,.9449,0;-2.7717,.3029,0;.8131,5.5,0;1.4528,4.7315,0;1.5172,5.4356,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;-7.1454,5.787,0;-6.7997,6.7254,0;-7.4417,6.4291,0;-6.1577,7.0217,0;-5.2193,6.676,0;-5.5157,7.318,0;-5.9108,4.7993,0;-6.8491,5.145,0;-6.5528,4.503,0;-1.2313,-1.003,0;-2.2313,-1.0045,0;-1.7306,-1.5038,0;-5.7133,.9965,0;-6.059,.0582,0;-6.0096,1.6386,0;-6.9479,1.9843,0;1.6454,3.614,0;-4.923,6.034,0;-7.2936,1.0459,0;-8.9941,-1.2582,0;-8.1815,-1.5576,0;-4.3091,3.9428,0;-4.0727,4.7263,0;
Duplicates	DB13137_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13137_t0.sdf