CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01051 (1227)

Formula C₃₁H₃₆N₂O₁₁

MW 612.63

InChIKey YJQPYGGHQPGBLI-WOPMAMTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.92

logP 4.4004

PSA 200.01

MR 160.015

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -387.09434

PM7_Total_Energy_ev -7913.65333

PM7_Electronic_Energy_ev -78160.89024

PM7_Dipole_Debye 7.01741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.96

PM7_COSMO_Area_square_ang 593.88

PM7_COSMO_Volue_cubic_ang 710.42

PM7_Electron_Affinity_ev 0.96

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.831

PM7_Global_Hardness_ev 3.9155

PM7_Global_Softness_ev 0.25539522410930915

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -0.978875

PM7_Electrophilicity_ev 3.0354361192695696

OPENEYE_Name [(3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxo-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] carbamate

SMILES c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O

Canonical_SMILES CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O

InChI 1/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/f/h33H,32H2

InChI_3D 1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1

AuxInfo 1/1/N:26,27,25,28,29,30,16,31,2,1,4,3,5,18,9,8,7,6,11,12,14,13,21,10,20,22,17,15,23,19,24,32,33,39,40,41,35,34,36,44,42,37,43,38/E:(1,2)(4,5)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;;d6s9;s4d8;s3d9;s6;d13;s14;;s7;d16;;;s20;s20;s21;s22;s9;s18;s18;s24;s24;;s8s16;s19;s14s17;d15;d17;d19;s10s15;s23s24;s11;s13;s21;s12s23;s19s20;s22s30;s1;s2;s3;s4;s5;s16;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s39;s40;s41;/rC:.868,-.4978,0;6.9388,-.0103,0;;7.808,-.5153,0;6.0673,-1.5106,0;1.736,-.0012,0;6.0728,-.5105,0;6.9364,-2.0155,0;.868,1.5138,0;1.7374,1.0057,0;7.8112,-1.5204,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.9252,-4.0155,0;5.2081,-.0082,0;6.0564,-4.5106,0;-4.8877,3.4492,0;-2.504,3.0884,0;-1.8596,2.3236,0;-2.1693,4.0308,0;-.8705,2.5031,0;-1.1803,4.2102,0;.8674,3.2638,0;6.0507,-5.5106,0;5.1932,-4.0057,0;.3274,5.0987,0;-1.5288,5.1475,0;-2.1856,6.7807,0;6.9308,-3.0155,0;-5.7567,3.9441,0;4.3408,-.5059,0;4.3446,1.5014,0;5.2108,.9918,0;-4.8818,2.4493,0;2.6052,1.5109,0;-.5259,3.4473,0;8.6759,-2.0227,0;2.5999,-1.5032,0;-3.3725,1.4441,0;-.8675,1.5031,0;-4.0247,3.9544,0;-2.1797,5.7807,0;.8677,-.9978,0;6.9394,.4897,0;-.4327,-.2506,0;8.2409,-.2651,0;5.6332,-1.7588,0;7.3568,-4.2679,0;-2.8238,2.7041,0;-1.6867,1.8545,0;-2.6623,4.1142,0;-.378,2.4168,0;1.3674,3.264,0;.3674,3.2636,0;.8672,3.7638,0;6.5507,-5.5134,0;5.5507,-5.5078,0;6.0479,-6.0106,0;4.9407,-4.4373,0;5.4456,-3.5741,0;4.7616,-3.7533,0;.5813,4.6679,0;.0736,5.5294,0;.7582,5.3525,0;-1.0601,5.3218,0;-1.9974,4.9733,0;-1.7031,5.6162,0;-2.6856,6.7777,0;-1.6856,6.7837,0;-2.1886,7.2807,0;7.4308,-3.0183,0;6.4308,-3.0127,0;-5.7596,4.4441,0;-6.1882,3.6915,0;4.3394,-1.0059,0;9.1096,-1.7739,0;3.0322,-1.7544,0;-3.3709,.9441,0;

Duplicates DB01051

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01051.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01051.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01051.sdf

Formula	C₃₁H₃₆N₂O₁₁
MW	612.63
InChIKey	YJQPYGGHQPGBLI-WOPMAMTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.92
logP	4.4004
PSA	200.01
MR	160.015
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-387.09434
PM7_Total_Energy_ev	-7913.65333
PM7_Electronic_Energy_ev	-78160.89024
PM7_Dipole_Debye	7.01741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.96
PM7_COSMO_Area_square_ang	593.88
PM7_COSMO_Volue_cubic_ang	710.42
PM7_Electron_Affinity_ev	0.96
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.831
PM7_Global_Hardness_ev	3.9155
PM7_Global_Softness_ev	0.25539522410930915
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-0.978875
PM7_Electrophilicity_ev	3.0354361192695696
OPENEYE_Name	[(3~{R},4~{S},5~{R},6~{R})-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxo-chromen-7-yl]oxy-3-methoxy-2,2-dimethyl-tetrahydropyran-4-yl] carbamate
SMILES	c1cc(c(c2c1c(c(c(=O)o2)NC(=O)c3ccc(c(c3)CC=C(C)C)O)O)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O
Canonical_SMILES	CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O
InChI	1/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/f/h33H,32H2
InChI_3D	1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
AuxInfo	1/1/N:26,27,25,28,29,30,16,31,2,1,4,3,5,18,9,8,7,6,11,12,14,13,21,10,20,22,17,15,23,19,24,32,33,39,40,41,35,34,36,44,42,37,43,38/E:(1,2)(4,5)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;s5;;d6s9;s4d8;s3d9;s6;d13;s14;;s7;d16;;;s20;s20;s21;s22;s9;s18;s18;s24;s24;;s8s16;s19;s14s17;d15;d17;d19;s10s15;s23s24;s11;s13;s21;s12s23;s19s20;s22s30;s1;s2;s3;s4;s5;s16;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s39;s40;s41;/rC:.868,-.4978,0;6.9388,-.0103,0;;7.808,-.5153,0;6.0673,-1.5106,0;1.736,-.0012,0;6.0728,-.5105,0;6.9364,-2.0155,0;.868,1.5138,0;1.7374,1.0057,0;7.8112,-1.5204,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;6.9252,-4.0155,0;5.2081,-.0082,0;6.0564,-4.5106,0;-4.8877,3.4492,0;-2.504,3.0884,0;-1.8596,2.3236,0;-2.1693,4.0308,0;-.8705,2.5031,0;-1.1803,4.2102,0;.8674,3.2638,0;6.0507,-5.5106,0;5.1932,-4.0057,0;.3274,5.0987,0;-1.5288,5.1475,0;-2.1856,6.7807,0;6.9308,-3.0155,0;-5.7567,3.9441,0;4.3408,-.5059,0;4.3446,1.5014,0;5.2108,.9918,0;-4.8818,2.4493,0;2.6052,1.5109,0;-.5259,3.4473,0;8.6759,-2.0227,0;2.5999,-1.5032,0;-3.3725,1.4441,0;-.8675,1.5031,0;-4.0247,3.9544,0;-2.1797,5.7807,0;.8677,-.9978,0;6.9394,.4897,0;-.4327,-.2506,0;8.2409,-.2651,0;5.6332,-1.7588,0;7.3568,-4.2679,0;-2.8238,2.7041,0;-1.6867,1.8545,0;-2.6623,4.1142,0;-.378,2.4168,0;1.3674,3.264,0;.3674,3.2636,0;.8672,3.7638,0;6.5507,-5.5134,0;5.5507,-5.5078,0;6.0479,-6.0106,0;4.9407,-4.4373,0;5.4456,-3.5741,0;4.7616,-3.7533,0;.5813,4.6679,0;.0736,5.5294,0;.7582,5.3525,0;-1.0601,5.3218,0;-1.9974,4.9733,0;-1.7031,5.6162,0;-2.6856,6.7777,0;-1.6856,6.7837,0;-2.1886,7.2807,0;7.4308,-3.0183,0;6.4308,-3.0127,0;-5.7596,4.4441,0;-6.1882,3.6915,0;4.3394,-1.0059,0;9.1096,-1.7739,0;3.0322,-1.7544,0;-3.3709,.9441,0;
Duplicates	DB01051
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01051.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01051.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01051.sdf