CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03199_p0 (3471)

Formula C₃₁H₃₇NO₁₁

MW 599.63

InChIKey XSSVYBYWQBNYOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.83

logP 2.1669

PSA 172.29

MR 152.002

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.48628

PM7_Total_Energy_ev -7741.15341

PM7_Electronic_Energy_ev -83558.76781

PM7_Dipole_Debye 4.9489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -2.065

PM7_COSMO_Area_square_ang 533.92

PM7_COSMO_Volue_cubic_ang 686.66

PM7_Electron_Affinity_ev 2.065

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 6.392

PM7_Global_Hardness_ev 3.196

PM7_Global_Softness_ev 0.31289111389236546

PM7_Chemical_Potential_ev -5.261

PM7_Electronigativity_ev 5.261

PM7_Back_Donation_Energy_ev -0.799

PM7_Electrophilicity_ev 4.330119055068836

OPENEYE_Name methyl (1~{R},2~{R},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracene-1-carboxylate

SMILES c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4C(=O)OC)(CC)O)OC5CC(C(C(O5)C)O)N(C)C)O)C2=O

Canonical_SMILES COC(=O)[C@@H]1c2c([C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2

InChI 1/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3

InChI_3D 1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1

AuxInfo 1/0/N:26,25,27,28,29,30,31,1,2,3,17,16,22,4,20,10,19,23,5,9,8,6,7,18,21,13,14,12,11,15,24,32,39,33,34,38,37,35,40,41,42,36,43/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;;s8s15;s9s16;s17;s20;s21;s17;s16s18;s22;;;;;;s24s26;s20s27s28;d13;d14;d15;s22s23;s11;s12;s21;s24;s10s29;s15s30;s19s23;s1;s2;s3;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s38;s39;s40;/rC:-7.1439,-3.3931,0;-7.1585,-2.3877,0;-6.2686,-3.8883,0;-6.2892,-1.8823,0;-5.4133,-2.3763,0;-5.4354,-.3688,0;-4.558,-.8649,0;-4.5783,1.1476,0;-3.703,.6467,0;-5.408,-3.378,0;-5.4494,.6364,0;-3.6943,-.3557,0;-6.3041,-.8796,0;-4.5523,-1.8677,0;-6.3083,1.8386,0;-2.8375,2.1593,0;-.8675,.4975,0;-4.5869,2.1533,0;-2.8364,1.1515,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.7127,2.6601,0;1.2132,2.441,0;-5.4856,4.7623,0;2.1086,-1.169,0;.7807,-2.281,0;-4.5294,-4.8706,0;-7.9396,2.4207,0;-4.8409,3.9978,0;1.1236,-1.3417,0;-7.1758,-.3895,0;-3.6824,-2.3608,0;-6.6444,.8967,0;0,2.0104,0;-6.974,1.4954,0;-2.8239,-.848,0;2.5912,.7997,0;-2.5921,4.0042,0;-4.5378,-3.8707,0;-6.9559,2.6006,0;-1.852,1.3271,0;-7.574,-3.6481,0;-7.5937,-2.1415,0;-6.2636,-4.3882,0;-2.6678,2.6296,0;-2.3449,2.0734,0;-1.0376,.0273,0;-1.36,.5838,0;-4.7598,2.6225,0;-2.664,.6822,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-5.8678,4.4399,0;-5.1034,5.0846,0;-5.808,5.1445,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;1.2503,-2.4525,0;.311,-2.1096,0;.6092,-2.7507,0;-5.0294,-4.8748,0;-4.0294,-4.8664,0;-4.5252,-5.3706,0;-8.0295,2.9126,0;-7.8497,1.9289,0;-8.4315,2.3308,0;-5.2231,3.6755,0;-4.4587,4.3202,0;-7.4044,1.2409,0;-2.3931,-.5942,0;2.7627,1.2694,0;-2.7646,4.4735,0;

Duplicates DB03199_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03199_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03199_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03199_p0.sdf

Formula	C₃₁H₃₇NO₁₁
MW	599.63
InChIKey	XSSVYBYWQBNYOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.83
logP	2.1669
PSA	172.29
MR	152.002
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.48628
PM7_Total_Energy_ev	-7741.15341
PM7_Electronic_Energy_ev	-83558.76781
PM7_Dipole_Debye	4.9489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-2.065
PM7_COSMO_Area_square_ang	533.92
PM7_COSMO_Volue_cubic_ang	686.66
PM7_Electron_Affinity_ev	2.065
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	6.392
PM7_Global_Hardness_ev	3.196
PM7_Global_Softness_ev	0.31289111389236546
PM7_Chemical_Potential_ev	-5.261
PM7_Electronigativity_ev	5.261
PM7_Back_Donation_Energy_ev	-0.799
PM7_Electrophilicity_ev	4.330119055068836
OPENEYE_Name	methyl (1~{R},2~{R},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracene-1-carboxylate
SMILES	c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4C(=O)OC)(CC)O)OC5CC(C(C(O5)C)O)N(C)C)O)C2=O
Canonical_SMILES	COC(=O)[C@@H]1c2c([C@H](C[C@]1(O)CC)O[C@@H]1O[C@@H](C)[C@H]([C@H](C1)N(C)C)O)c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2
InChI	1/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3
InChI_3D	1S/C31H37NO11/c1-7-31(39)12-17(43-18-11-15(32(3)4)25(33)13(2)42-18)20-21(24(31)30(38)41-6)29(37)22-23(28(20)36)27(35)19-14(26(22)34)9-8-10-16(19)40-5/h8-10,13,15,17-18,24-25,33,36-37,39H,7,11-12H2,1-6H3/t13-,15-,17-,18-,24-,25+,31+/m0/s1
AuxInfo	1/0/N:26,25,27,28,29,30,31,1,2,3,17,16,22,4,20,10,19,23,5,9,8,6,7,18,21,13,14,12,11,15,24,32,39,33,34,38,37,35,40,41,42,36,43/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;;;s8s15;s9s16;s17;s20;s21;s17;s16s18;s22;;;;;;s24s26;s20s27s28;d13;d14;d15;s22s23;s11;s12;s21;s24;s10s29;s15s30;s19s23;s1;s2;s3;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s37;s38;s39;s40;/rC:-7.1439,-3.3931,0;-7.1585,-2.3877,0;-6.2686,-3.8883,0;-6.2892,-1.8823,0;-5.4133,-2.3763,0;-5.4354,-.3688,0;-4.558,-.8649,0;-4.5783,1.1476,0;-3.703,.6467,0;-5.408,-3.378,0;-5.4494,.6364,0;-3.6943,-.3557,0;-6.3041,-.8796,0;-4.5523,-1.8677,0;-6.3083,1.8386,0;-2.8375,2.1593,0;-.8675,.4975,0;-4.5869,2.1533,0;-2.8364,1.1515,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-3.7127,2.6601,0;1.2132,2.441,0;-5.4856,4.7623,0;2.1086,-1.169,0;.7807,-2.281,0;-4.5294,-4.8706,0;-7.9396,2.4207,0;-4.8409,3.9978,0;1.1236,-1.3417,0;-7.1758,-.3895,0;-3.6824,-2.3608,0;-6.6444,.8967,0;0,2.0104,0;-6.974,1.4954,0;-2.8239,-.848,0;2.5912,.7997,0;-2.5921,4.0042,0;-4.5378,-3.8707,0;-6.9559,2.6006,0;-1.852,1.3271,0;-7.574,-3.6481,0;-7.5937,-2.1415,0;-6.2636,-4.3882,0;-2.6678,2.6296,0;-2.3449,2.0734,0;-1.0376,.0273,0;-1.36,.5838,0;-4.7598,2.6225,0;-2.664,.6822,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-5.8678,4.4399,0;-5.1034,5.0846,0;-5.808,5.1445,0;2.0222,-.6765,0;2.1949,-1.6615,0;2.601,-1.0826,0;1.2503,-2.4525,0;.311,-2.1096,0;.6092,-2.7507,0;-5.0294,-4.8748,0;-4.0294,-4.8664,0;-4.5252,-5.3706,0;-8.0295,2.9126,0;-7.8497,1.9289,0;-8.4315,2.3308,0;-5.2231,3.6755,0;-4.4587,4.3202,0;-7.4044,1.2409,0;-2.3931,-.5942,0;2.7627,1.2694,0;-2.7646,4.4735,0;
Duplicates	DB03199_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03199_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03199_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03199_p0.sdf