CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12455_p0_t0 (10214)

Formula C₂₉H₄₀N₄O₇

MW 556.66

InChIKey JEECQCWWSTZDCK-QDIHOGQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 0.91

logP 2.4135

PSA 176.66

MR 150.116

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.42442

PM7_Total_Energy_ev -6913.69915

PM7_Electronic_Energy_ev -71341.10482

PM7_Dipole_Debye 6.85265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 537.14

PM7_COSMO_Volue_cubic_ang 663.76

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 7.469

PM7_Global_Hardness_ev 3.7345

PM7_Global_Softness_ev 0.2677734636497523

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -0.933625

PM7_Electrophilicity_ev 3.0062099678671843

OPENEYE_Name (4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-3,10,12,12~{a}-tetrahydroxy-1,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

SMILES c1c(c(c2c(c1N(C)C)CC3C(=C(C4(C(=O)C(=C(C(C4C3)N(C)C)O)C(=O)N)O)O)C2=O)O)CNCC(C)(C)C

Canonical_SMILES CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)CNCC(C)(C)C)N(C)C)O)O)C

InChI 1/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/f/h30H2

InChI_3D 1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,25,26,14,15,1,27,28,16,4,3,18,5,9,2,8,17,6,7,10,11,12,13,29,19,30,31,32,33,37,34,38,39,35,36,40/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d3;d2s4;s2;;s7;d8;d9;s8;s8;s3;;s9s14s15;s10;s15s17;s11s12s18;;;;;;;;s4;;s20s21s22s28;s13;s27s28;s5s23s24;s17s25s26;d7;d12;d13;s6;s10;s11;s19;s1;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s30;s31;s37;s38;s39;s40;/rC:0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;2.6012,1.5123,0;4.3415,1.5149,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;-3.368,1.3612,0;-4.3665,.3598,0;-3.3651,-.6388,0;.0019,3.0134,0;1.7339,3.0134,0;8.2017,2.6681,0;6.8801,3.7877,0;-.8653,-.5012,0;-2.3665,.3627,0;-3.3665,.3612,0;7.8097,-1.514,0;-1.3665,.3641,0;.8679,2.5134,0;7.2177,2.8464,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;4.3456,.5022,0;-.4337,1.2543,0;2.2783,1.8941,0;2.922,1.8958,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;-2.868,1.362,0;-3.868,1.3605,0;-3.3687,1.8612,0;-4.3658,-.1402,0;-4.3673,.8598,0;-4.8665,.3591,0;-2.8651,-.638,0;-3.8651,-.6395,0;-3.3644,-1.1388,0;.2519,3.4464,0;-.2481,2.5804,0;-.4311,3.2634,0;1.4839,3.4464,0;1.9839,2.5804,0;2.1669,3.2634,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;7.3508,3.9564,0;6.4095,3.6189,0;6.7113,4.2583,0;-.6147,-.9339,0;-1.298,-.7518,0;-2.3673,.8627,0;-2.3658,-.1373,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-1.1172,.7975,0;1.3005,-1.7479,0;8.2585,1.2421,0;3.9094,-1.7513,0;3.912,.2533,0;

Duplicates DB12455_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12455_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12455_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12455_p0_t0.sdf

Formula	C₂₉H₄₀N₄O₇
MW	556.66
InChIKey	JEECQCWWSTZDCK-QDIHOGQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	0.91
logP	2.4135
PSA	176.66
MR	150.116
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.42442
PM7_Total_Energy_ev	-6913.69915
PM7_Electronic_Energy_ev	-71341.10482
PM7_Dipole_Debye	6.85265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	537.14
PM7_COSMO_Volue_cubic_ang	663.76
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	7.469
PM7_Global_Hardness_ev	3.7345
PM7_Global_Softness_ev	0.2677734636497523
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-0.933625
PM7_Electrophilicity_ev	3.0062099678671843
OPENEYE_Name	(4~{S},4~{a}~{S},5~{a}~{R},12~{a}~{S})-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-3,10,12,12~{a}-tetrahydroxy-1,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide
SMILES	c1c(c(c2c(c1N(C)C)CC3C(=C(C4(C(=O)C(=C(C(C4C3)N(C)C)O)C(=O)N)O)O)C2=O)O)CNCC(C)(C)C
Canonical_SMILES	CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)CNCC(C)(C)C)N(C)C)O)O)C
InChI	1/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/f/h30H2
InChI_3D	1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,25,26,14,15,1,27,28,16,4,3,18,5,9,2,8,17,6,7,10,11,12,13,29,19,30,31,32,33,37,34,38,39,35,36,40/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;d1;s1d3;d2s4;s2;;s7;d8;d9;s8;s8;s3;;s9s14s15;s10;s15s17;s11s12s18;;;;;;;;s4;;s20s21s22s28;s13;s27s28;s5s23s24;s17s25s26;d7;d12;d13;s6;s10;s11;s19;s1;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s30;s30;s31;s37;s38;s39;s40;/rC:0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,1.5134,0;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;2.6012,1.5123,0;4.3415,1.5149,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;5.2104,0,0;-3.368,1.3612,0;-4.3665,.3598,0;-3.3651,-.6388,0;.0019,3.0134,0;1.7339,3.0134,0;8.2017,2.6681,0;6.8801,3.7877,0;-.8653,-.5012,0;-2.3665,.3627,0;-3.3665,.3612,0;7.8097,-1.514,0;-1.3665,.3641,0;.8679,2.5134,0;7.2177,2.8464,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;4.3456,.5022,0;-.4337,1.2543,0;2.2783,1.8941,0;2.922,1.8958,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;-2.868,1.362,0;-3.868,1.3605,0;-3.3687,1.8612,0;-4.3658,-.1402,0;-4.3673,.8598,0;-4.8665,.3591,0;-2.8651,-.638,0;-3.8651,-.6395,0;-3.3644,-1.1388,0;.2519,3.4464,0;-.2481,2.5804,0;-.4311,3.2634,0;1.4839,3.4464,0;1.9839,2.5804,0;2.1669,3.2634,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;7.3508,3.9564,0;6.4095,3.6189,0;6.7113,4.2583,0;-.6147,-.9339,0;-1.298,-.7518,0;-2.3673,.8627,0;-2.3658,-.1373,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-1.1172,.7975,0;1.3005,-1.7479,0;8.2585,1.2421,0;3.9094,-1.7513,0;3.912,.2533,0;
Duplicates	DB12455_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12455_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12455_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12455_p0_t0.sdf