CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11616_p0_t0 (9325)

Formula C₃₂H₃₇NO₁₂

MW 627.64

InChIKey KMSKQZKKOZQFFG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 0.87

logP 2.2525

PSA 204.3

MR 155.591

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.97158

PM7_Total_Energy_ev -8159.38752

PM7_Electronic_Energy_ev -86230.91854

PM7_Dipole_Debye 8.33983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -2.127

PM7_COSMO_Area_square_ang 558.59

PM7_COSMO_Volue_cubic_ang 702.48

PM7_Electron_Affinity_ev 2.127

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 7.04

PM7_Global_Hardness_ev 3.52

PM7_Global_Softness_ev 0.2840909090909091

PM7_Chemical_Potential_ev -5.647

PM7_Electronigativity_ev 5.647

PM7_Back_Donation_Energy_ev -0.88

PM7_Electrophilicity_ev 4.529631960227273

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

SMILES c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)CO)O)OC5CC(C(C(O5)C)OC6CCCCO6)N)O)C2=O

Canonical_SMILES OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O[C@@H]2CCCCO2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC

InChI 1/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3

InChI_3D 1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1

AuxInfo 1/0/N:30,31,17,18,1,2,3,19,22,21,16,20,32,26,4,8,24,10,23,15,27,28,5,9,6,7,13,11,14,12,25,29,33,42,36,34,39,35,40,41,43,37,38,44,45/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;s8;;s17;s17;;;s18;s9s20;s21;s24;s25;s19;s21;s15s16s20;s26;;s15;s24;d13;d14;d15;s22s27;s26s28;s11;s12;s29;s32;s10s31;s23s28;s25s27;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;/rC:2.9953,14.3736,0;3.8719,13.8809,0;2.1274,13.8658,0;3.8719,12.8754,0;3.0046,12.3664,0;4.7514,11.3767,0;3.8815,10.8674,0;5.6315,9.8735,0;4.7586,9.3686,0;2.136,12.8653,0;5.6274,10.8836,0;3.8876,9.8648,0;4.7463,12.3843,0;3.0117,11.3664,0;8.2277,8.6682,0;6.5053,9.3755,0;;-.8675,.4975,0;.8675,.4975,0;5.6313,7.8601,0;2.6902,5.5831,0;-.8675,1.5027,0;4.7596,8.3657,0;1.8241,5.0831,0;1.8182,4.0831,0;2.6872,3.578,0;.8675,1.5027,0;3.5592,5.0779,0;6.5041,8.3651,0;3.3247,2.8075,0;.404,12.8558,0;8.8701,7.9018,0;.0995,4.786,0;5.608,12.8917,0;2.1481,10.8622,0;8.5702,9.6077,0;0,2.0104,0;3.5622,4.0728,0;6.4896,11.3901,0;3.0246,9.3597,0;7.103,6.7208,0;9.5125,7.1354,0;1.2727,12.3605,0;4.1594,6.7218,0;1.2132,2.441,0;2.991,14.8736,0;4.3035,14.1334,0;1.6926,14.1126,0;6.6748,9.8459,0;6.9978,9.2892,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;5.9527,7.4771,0;5.3095,7.4774,0;2.3692,5.9665,0;3.0123,5.9655,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.2672,8.4525,0;1.654,5.5533,0;1.3262,4.1724,0;2.364,3.1965,0;1.3597,1.4149,0;4.0517,4.9916,0;2.9395,2.4887,0;3.71,3.1262,0;3.6435,2.4223,0;.6516,13.2902,0;.1564,12.4214,0;-.0304,13.1034,0;8.4869,7.5806,0;9.2533,8.223,0;-.0734,4.3169,0;-.2204,5.1703,0;6.4859,11.8901,0;3.0275,8.8597,0;6.7817,6.3377,0;9.3413,6.6657,0;

Duplicates DB11616_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11616_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11616_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11616_p0_t0.sdf

Formula	C₃₂H₃₇NO₁₂
MW	627.64
InChIKey	KMSKQZKKOZQFFG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	0.87
logP	2.2525
PSA	204.3
MR	155.591
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.97158
PM7_Total_Energy_ev	-8159.38752
PM7_Electronic_Energy_ev	-86230.91854
PM7_Dipole_Debye	8.33983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-2.127
PM7_COSMO_Area_square_ang	558.59
PM7_COSMO_Volue_cubic_ang	702.48
PM7_Electron_Affinity_ev	2.127
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	7.04
PM7_Global_Hardness_ev	3.52
PM7_Global_Softness_ev	0.2840909090909091
PM7_Chemical_Potential_ev	-5.647
PM7_Electronigativity_ev	5.647
PM7_Back_Donation_Energy_ev	-0.88
PM7_Electrophilicity_ev	4.529631960227273
OPENEYE_Name	(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-amino-6-methyl-5-[(2~{R})-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=O)CO)O)OC5CC(C(C(O5)C)OC6CCCCO6)N)O)C2=O
Canonical_SMILES	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O[C@@H]2CCCCO2)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
InChI	1/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3
InChI_3D	1S/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1
AuxInfo	1/0/N:30,31,17,18,1,2,3,19,22,21,16,20,32,26,4,8,24,10,23,15,27,28,5,9,6,7,13,11,14,12,25,29,33,42,36,34,39,35,40,41,43,37,38,44,45/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;s8;;s17;s17;;;s18;s9s20;s21;s24;s25;s19;s21;s15s16s20;s26;;s15;s24;d13;d14;d15;s22s27;s26s28;s11;s12;s29;s32;s10s31;s23s28;s25s27;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;/rC:2.9953,14.3736,0;3.8719,13.8809,0;2.1274,13.8658,0;3.8719,12.8754,0;3.0046,12.3664,0;4.7514,11.3767,0;3.8815,10.8674,0;5.6315,9.8735,0;4.7586,9.3686,0;2.136,12.8653,0;5.6274,10.8836,0;3.8876,9.8648,0;4.7463,12.3843,0;3.0117,11.3664,0;8.2277,8.6682,0;6.5053,9.3755,0;;-.8675,.4975,0;.8675,.4975,0;5.6313,7.8601,0;2.6902,5.5831,0;-.8675,1.5027,0;4.7596,8.3657,0;1.8241,5.0831,0;1.8182,4.0831,0;2.6872,3.578,0;.8675,1.5027,0;3.5592,5.0779,0;6.5041,8.3651,0;3.3247,2.8075,0;.404,12.8558,0;8.8701,7.9018,0;.0995,4.786,0;5.608,12.8917,0;2.1481,10.8622,0;8.5702,9.6077,0;0,2.0104,0;3.5622,4.0728,0;6.4896,11.3901,0;3.0246,9.3597,0;7.103,6.7208,0;9.5125,7.1354,0;1.2727,12.3605,0;4.1594,6.7218,0;1.2132,2.441,0;2.991,14.8736,0;4.3035,14.1334,0;1.6926,14.1126,0;6.6748,9.8459,0;6.9978,9.2892,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;5.9527,7.4771,0;5.3095,7.4774,0;2.3692,5.9665,0;3.0123,5.9655,0;-1.3597,1.4149,0;-1.0404,1.9719,0;4.2672,8.4525,0;1.654,5.5533,0;1.3262,4.1724,0;2.364,3.1965,0;1.3597,1.4149,0;4.0517,4.9916,0;2.9395,2.4887,0;3.71,3.1262,0;3.6435,2.4223,0;.6516,13.2902,0;.1564,12.4214,0;-.0304,13.1034,0;8.4869,7.5806,0;9.2533,8.223,0;-.0734,4.3169,0;-.2204,5.1703,0;6.4859,11.8901,0;3.0275,8.8597,0;6.7817,6.3377,0;9.3413,6.6657,0;
Duplicates	DB11616_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11616_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11616_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11616_p0_t0.sdf