CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12410_p0_t0 (10171)

Formula C₃₂H₃₇NO₁₃

MW 643.64

InChIKey VQHRZZISQVWPLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.72

logP 0.574

PSA 235.53

MR 156.23

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -511.51229

PM7_Total_Energy_ev -8455.38269

PM7_Electronic_Energy_ev -89936.99108

PM7_Dipole_Debye 6.31884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.37

PM7_LUMO_Energy_ev -2.285

PM7_COSMO_Area_square_ang 560.15

PM7_COSMO_Volue_cubic_ang 715.38

PM7_Electron_Affinity_ev 2.285

PM7_Ionization_Energy_ev 9.37

PM7_Energy_Gap_ev 7.085

PM7_Global_Hardness_ev 3.5425

PM7_Global_Softness_ev 0.2822865208186309

PM7_Chemical_Potential_ev -5.8275

PM7_Electronigativity_ev 5.8275

PM7_Back_Donation_Energy_ev -0.885625

PM7_Electrophilicity_ev 4.793190719830628

OPENEYE_Name (7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-5-[(2~{S},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione

SMILES c1ccc2c(c1)C(=O)c3c(c(c4c(c3O)CC(CC4OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)N)O)(C(=O)CO)O)O)C2=O

Canonical_SMILES OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@@H]([C@@H](O2)C)O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2

InChI 1/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3

InChI_3D 1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1

AuxInfo 1/0/N:30,31,1,2,3,4,18,19,16,17,32,25,26,5,6,9,21,22,20,15,27,28,10,7,8,23,13,14,11,12,24,29,33,44,41,36,42,34,35,39,40,43,37,38,45,46/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7d9;s8d10;s5s7;s6s8;;s9;;;;s10s17;s18;s19;s21;s22;s23;s24;s18;s19;s15s16s17;s25;s26;s15;s21;d13;d14;d15;s25s27;s26s28;s11;s12;s22;s23;s29;s32;s20s28;s24s27;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;/rC:-13.0506,-3.162,0;-12.1739,-3.6546,0;-13.0682,-2.1566,0;-11.3148,-3.1418,0;-12.2004,-1.6487,0;-11.323,-2.1401,0;-11.3511,-.1327,0;-10.4721,-.6262,0;-10.4983,1.3862,0;-9.6217,.8879,0;-11.368,.8725,0;-9.61,-.1145,0;-12.2182,-.646,0;-10.4635,-1.6289,0;-10.7694,4.2357,0;-10.5099,2.3919,0;-8.7605,2.403,0;-.8675,.4975,0;-5.3098,1.0147,0;-8.7565,1.3953,0;;-4.4408,.5198,0;.8675,.4975,0;-3.5748,1.0198,0;.8675,1.5027,0;-3.5777,2.025,0;-.8675,1.5027,0;-5.3127,2.0199,0;-9.6372,2.9012,0;1.2132,2.441,0;-2.9775,3.6689,0;-10.4324,5.1772,0;1.1236,-1.3417,0;-13.0913,-.1585,0;-9.5922,-2.1196,0;-11.7532,4.0567,0;0,2.0104,0;-4.4467,2.5302,0;-12.2406,1.3608,0;-8.7381,-.6042,0;-3.3133,-.8186,0;2.5912,.7997,0;-8.5206,4.2487,0;-10.0955,6.1188,0;-7.0346,1.7076,0;-1.852,1.3271,0;-13.4799,-3.4183,0;-12.1674,-4.1545,0;-13.5041,-1.9117,0;-10.879,-3.3868,0;-11.0015,2.3006,0;-10.6842,2.8606,0;-8.5923,2.8739,0;-8.2677,2.3186,0;-1.0376,.0273,0;-1.36,.5838,0;-5.4785,.5441,0;-5.8025,1.0997,0;-8.5828,.9265,0;-.321,-.3833,0;-4.7607,.1355,0;1.0376,.0273,0;-3.4033,.5502,0;1.3597,1.4149,0;-3.0852,1.9387,0;-1.0404,1.9719,0;-5.487,2.4886,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.5079,3.4974,0;-3.4472,3.8404,0;-2.8061,4.1386,0;-9.9617,5.0088,0;-10.9032,5.3457,0;1.6161,-1.2553,0;.9521,-1.8113,0;-12.6703,1.105,0;-8.3081,-.3491,0;-3.4834,-1.2887,0;2.9122,.4164,0;-8.0277,4.1649,0;-9.6036,6.2083,0;

Duplicates DB12410_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12410_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12410_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12410_p0_t0.sdf

Formula	C₃₂H₃₇NO₁₃
MW	643.64
InChIKey	VQHRZZISQVWPLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.72
logP	0.574
PSA	235.53
MR	156.23
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-511.51229
PM7_Total_Energy_ev	-8455.38269
PM7_Electronic_Energy_ev	-89936.99108
PM7_Dipole_Debye	6.31884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.37
PM7_LUMO_Energy_ev	-2.285
PM7_COSMO_Area_square_ang	560.15
PM7_COSMO_Volue_cubic_ang	715.38
PM7_Electron_Affinity_ev	2.285
PM7_Ionization_Energy_ev	9.37
PM7_Energy_Gap_ev	7.085
PM7_Global_Hardness_ev	3.5425
PM7_Global_Softness_ev	0.2822865208186309
PM7_Chemical_Potential_ev	-5.8275
PM7_Electronigativity_ev	5.8275
PM7_Back_Donation_Energy_ev	-0.885625
PM7_Electrophilicity_ev	4.793190719830628
OPENEYE_Name	(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-5-[(2~{S},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1ccc2c(c1)C(=O)c3c(c(c4c(c3O)CC(CC4OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)N)O)(C(=O)CO)O)O)C2=O
Canonical_SMILES	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](O)[C@@H]([C@@H](O2)C)O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2
InChI	1/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3
InChI_3D	1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1
AuxInfo	1/0/N:30,31,1,2,3,4,18,19,16,17,32,25,26,5,6,9,21,22,20,15,27,28,10,7,8,23,13,14,11,12,24,29,33,44,41,36,42,34,35,39,40,43,37,38,45,46/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7d9;s8d10;s5s7;s6s8;;s9;;;;s10s17;s18;s19;s21;s22;s23;s24;s18;s19;s15s16s17;s25;s26;s15;s21;d13;d14;d15;s25s27;s26s28;s11;s12;s22;s23;s29;s32;s20s28;s24s27;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;/rC:-13.0506,-3.162,0;-12.1739,-3.6546,0;-13.0682,-2.1566,0;-11.3148,-3.1418,0;-12.2004,-1.6487,0;-11.323,-2.1401,0;-11.3511,-.1327,0;-10.4721,-.6262,0;-10.4983,1.3862,0;-9.6217,.8879,0;-11.368,.8725,0;-9.61,-.1145,0;-12.2182,-.646,0;-10.4635,-1.6289,0;-10.7694,4.2357,0;-10.5099,2.3919,0;-8.7605,2.403,0;-.8675,.4975,0;-5.3098,1.0147,0;-8.7565,1.3953,0;;-4.4408,.5198,0;.8675,.4975,0;-3.5748,1.0198,0;.8675,1.5027,0;-3.5777,2.025,0;-.8675,1.5027,0;-5.3127,2.0199,0;-9.6372,2.9012,0;1.2132,2.441,0;-2.9775,3.6689,0;-10.4324,5.1772,0;1.1236,-1.3417,0;-13.0913,-.1585,0;-9.5922,-2.1196,0;-11.7532,4.0567,0;0,2.0104,0;-4.4467,2.5302,0;-12.2406,1.3608,0;-8.7381,-.6042,0;-3.3133,-.8186,0;2.5912,.7997,0;-8.5206,4.2487,0;-10.0955,6.1188,0;-7.0346,1.7076,0;-1.852,1.3271,0;-13.4799,-3.4183,0;-12.1674,-4.1545,0;-13.5041,-1.9117,0;-10.879,-3.3868,0;-11.0015,2.3006,0;-10.6842,2.8606,0;-8.5923,2.8739,0;-8.2677,2.3186,0;-1.0376,.0273,0;-1.36,.5838,0;-5.4785,.5441,0;-5.8025,1.0997,0;-8.5828,.9265,0;-.321,-.3833,0;-4.7607,.1355,0;1.0376,.0273,0;-3.4033,.5502,0;1.3597,1.4149,0;-3.0852,1.9387,0;-1.0404,1.9719,0;-5.487,2.4886,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-2.5079,3.4974,0;-3.4472,3.8404,0;-2.8061,4.1386,0;-9.9617,5.0088,0;-10.9032,5.3457,0;1.6161,-1.2553,0;.9521,-1.8113,0;-12.6703,1.105,0;-8.3081,-.3491,0;-3.4834,-1.2887,0;2.9122,.4164,0;-8.0277,4.1649,0;-9.6036,6.2083,0;
Duplicates	DB12410_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12410_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12410_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12410_p0_t0.sdf