CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00256_p0_t0 (207)

Formula C₂₉H₃₈N₄O₁₀

MW 602.64

InChIKey AHEVKYYGXVEWNO-JNNWHWNFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 6

ONatoms 14

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -3.95

logP 1.0279

PSA 242.98

MR 151.242

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.3262

PM7_Total_Energy_ev -7772.43973

PM7_Electronic_Energy_ev -85850.05079

PM7_Dipole_Debye 4.18304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 521.77

PM7_COSMO_Volue_cubic_ang 698.54

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 3.2648364560685508

OPENEYE_Name (2~{S})-6-[[[(4~{S},4~{a}~{S},5~{a}~{S},6~{S},12~{a}~{S})-4-(dimethylamino)-3,6,10,12,12~{a}-pentahydroxy-6-methyl-1,11-dioxo-4,4~{a},5,5~{a}-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-amino-hexanoic acid

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C4(C(=O)C(=C(C(C4CC3C2(C)O)N(C)C)O)C(=O)NCNCCCCC(C(=O)O)N)O)O

Canonical_SMILES N[C@H](C(=O)O)CCCCNCNC(=O)C1=C(O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O

InChI 1/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/f/h32,40H

InChI_3D 1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,1,2,26,3,27,15,28,5,16,18,29,6,4,9,8,17,7,10,11,12,13,14,19,20,30,32,31,33,38,34,39,40,35,36,37,41,42,43/E:(2,3)(40,41)/F:21,22,23,24,25,1,2,26,3,27,15,28,5,16,18,29,6,4,9,8,17,7,10,11,12,13,14,19,20,30,32,31,33,38,34,39,40,35,36,41,37,42,43/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s7;d8;d9;s8;s8;;;s9s15;s10;s15s17;s5s16;s11s12s18;s19;;;;s24;s24;s25;;s14s26;s29;s13s28;s27s28;s17s22s23;d7;d12;d13;d14;s6;s10;s11;s14;s19;s20;s1;s2;s3;s15;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s32;s38;s39;s40;s41;s42;s43;/rC:0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.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;14.3757,-.9214,0;4.3415,1.5149,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;2.6012,1.5123,0;5.2104,0,0;1.9555,2.2759,0;8.2017,2.6681,0;6.8801,3.7877,0;12.1429,-1.0413,0;11.2737,-1.5358,0;13.012,-.5468,0;10.4045,-2.0304,0;8.6725,-2.0195,0;13.8812,-.0522,0;14.7503,.4423,0;7.8097,-1.514,0;9.5354,-2.5249,0;7.2177,2.8464,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;15.3757,-.9277,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;13.8703,-1.7843,0;3.724,2.8546,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;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;12.3901,-1.4759,0;11.8956,-.6067,0;11.0264,-1.1013,0;11.521,-1.9704,0;13.2593,-.9814,0;12.7647,-.1122,0;10.1573,-1.5958,0;10.6518,-2.465,0;8.4198,-2.4509,0;8.9252,-1.588,0;13.6339,.3823,0;15.1818,.1896,0;14.7535,.9423,0;7.3751,-1.7613,0;9.5322,-3.0249,0;1.3005,-1.7479,0;8.2585,1.2421,0;3.9094,-1.7513,0;14.1175,-2.2188,0;3.5523,3.3242,0;3.912,.2533,0;

Duplicates DB00256_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00256_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00256_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00256_p0_t0.sdf

Formula	C₂₉H₃₈N₄O₁₀
MW	602.64
InChIKey	AHEVKYYGXVEWNO-JNNWHWNFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	6
ONatoms	14
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-3.95
logP	1.0279
PSA	242.98
MR	151.242
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.3262
PM7_Total_Energy_ev	-7772.43973
PM7_Electronic_Energy_ev	-85850.05079
PM7_Dipole_Debye	4.18304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	521.77
PM7_COSMO_Volue_cubic_ang	698.54
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	3.2648364560685508
OPENEYE_Name	(2~{S})-6-[[[(4~{S},4~{a}~{S},5~{a}~{S},6~{S},12~{a}~{S})-4-(dimethylamino)-3,6,10,12,12~{a}-pentahydroxy-6-methyl-1,11-dioxo-4,4~{a},5,5~{a}-tetrahydrotetracene-2-carbonyl]amino]methylamino]-2-amino-hexanoic acid
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C4(C(=O)C(=C(C(C4CC3C2(C)O)N(C)C)O)C(=O)NCNCCCCC(C(=O)O)N)O)O
Canonical_SMILES	N[C@H](C(=O)O)CCCCNCNC(=O)C1=C(O)[C@@H](N(C)C)[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)[C@](C)(O)c2c(C1=O)c(O)ccc2)O
InChI	1/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/f/h32,40H
InChI_3D	1S/C29H38N4O10/c1-28(42)13-7-6-9-17(34)18(13)22(35)19-14(28)11-15-21(33(2)3)23(36)20(25(38)29(15,43)24(19)37)26(39)32-12-31-10-5-4-8-16(30)27(40)41/h6-7,9,14-16,21,31,34,36-37,42-43H,4-5,8,10-12,30H2,1-3H3,(H,32,39)(H,40,41)/t14-,15-,16-,21-,28+,29-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,1,2,26,3,27,15,28,5,16,18,29,6,4,9,8,17,7,10,11,12,13,14,19,20,30,32,31,33,38,34,39,40,35,36,37,41,42,43/E:(2,3)(40,41)/F:21,22,23,24,25,1,2,26,3,27,15,28,5,16,18,29,6,4,9,8,17,7,10,11,12,13,14,19,20,30,32,31,33,38,34,39,40,35,36,41,37,42,43/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;s7;d8;d9;s8;s8;;;s9s15;s10;s15s17;s5s16;s11s12s18;s19;;;;s24;s24;s25;;s14s26;s29;s13s28;s27s28;s17s22s23;d7;d12;d13;d14;s6;s10;s11;s14;s19;s20;s1;s2;s3;s15;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s32;s38;s39;s40;s41;s42;s43;/rC:0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.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;14.3757,-.9214,0;4.3415,1.5149,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;2.6012,1.5123,0;5.2104,0,0;1.9555,2.2759,0;8.2017,2.6681,0;6.8801,3.7877,0;12.1429,-1.0413,0;11.2737,-1.5358,0;13.012,-.5468,0;10.4045,-2.0304,0;8.6725,-2.0195,0;13.8812,-.0522,0;14.7503,.4423,0;7.8097,-1.514,0;9.5354,-2.5249,0;7.2177,2.8464,0;2.6029,-1.4989,0;6.0702,-1.5057,0;8.6851,-.0195,0;15.3757,-.9277,0;.8676,-1.4978,0;7.827,1.4947,0;4.3423,-1.5012,0;13.8703,-1.7843,0;3.724,2.8546,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;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;12.3901,-1.4759,0;11.8956,-.6067,0;11.0264,-1.1013,0;11.521,-1.9704,0;13.2593,-.9814,0;12.7647,-.1122,0;10.1573,-1.5958,0;10.6518,-2.465,0;8.4198,-2.4509,0;8.9252,-1.588,0;13.6339,.3823,0;15.1818,.1896,0;14.7535,.9423,0;7.3751,-1.7613,0;9.5322,-3.0249,0;1.3005,-1.7479,0;8.2585,1.2421,0;3.9094,-1.7513,0;14.1175,-2.2188,0;3.5523,3.3242,0;3.912,.2533,0;
Duplicates	DB00256_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00256_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00256_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00256_p0_t0.sdf