CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110003_s0_p0_t0 (10787)

Formula C₃₀H₃₉N₅O₁₀

MW 629.67

InChIKey NOORLIYOMYMKRN-BEPTVWBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -2.85

logP 0.945

PSA 265.84

MR 159.199

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -400.17953

PM7_Total_Energy_ev -8096.65085

PM7_Electronic_Energy_ev -83860.01008

PM7_Dipole_Debye 7.63487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.981

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 574.81

PM7_COSMO_Volue_cubic_ang 704.76

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 8.981

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.568817256871036

OPENEYE_Name (4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[(2~{S})-2-[(2-aminoacetyl)amino]-4-methyl-pentanoyl]amino]-4-(dimethylamino)-1,5,10,12,12~{a}-pentahydroxy-6-methyl-3,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide

SMILES c1cc(c(c2c1C(C3C(=C(C4(C(=C(C(=O)C(C4C3O)N(C)C)C(=O)N)O)O)O)C2=O)C)O)NC(=O)C(CC(C)C)NC(=O)CN

Canonical_SMILES NCC(=O)N[C@H](C(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@H](N(C)C)C(=O)C(=C3O)C(=O)N)O)CC(C)C

InChI 1/C30H39N5O10/c1-10(2)8-14(33-15(36)9-31)29(44)34-13-7-6-12-11(3)16-18(23(38)17(12)22(13)37)26(41)30(45)20(24(16)39)21(35(4)5)25(40)19(27(30)42)28(32)43/h6-7,10-11,14,16,20-21,24,37,39,41-42,45H,8-9,31H2,1-5H3,(H2,32,43)(H,33,36)(H,34,44)/f/h33-34H,32H2

InChI_3D 1S/C30H39N5O10/c1-10(2)8-14(33-15(36)9-31)29(44)34-13-7-6-12-11(3)16-18(23(38)17(12)22(13)37)26(41)30(45)20(24(16)39)21(35(4)5)25(40)19(27(30)42)28(32)43/h6-7,10-11,14,16,20-21,24,37,39,41-42,45H,8-9,31H2,1-5H3,(H2,32,43)(H,33,36)(H,34,44)/t11-,14-,16+,20+,21-,24-,30+/m0/s1

AuxInfo 1/1/N:23,24,22,25,26,1,2,28,27,30,16,4,5,29,14,17,3,9,8,19,18,6,7,20,12,11,10,13,15,21,32,31,34,33,35,39,41,36,44,37,43,42,38,40,45/E:(1,2)(4,5)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;;s4;s9s16;s12;s18;s17s19;s10s11s19;s16;;;;;s14;;s15s28;s23s24s28;s13;s27;s5s15;s14s29;s18s25s26;d7;d12;d13;d14;d15;s6;s10;s11;s20;s21;s1;s2;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s32;s33;s34;s41;s42;s43;s44;s45;/rC:.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.0765,-.5057,0;4.3422,-.5012,0;6.958,.9998,0;7.816,-.514,0;-1.7267,-3.7345,0;-.8639,-1.5012,0;2.6012,1.5123,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;4.3415,1.5149,0;5.2104,0,0;1.9555,2.2759,0;-3.597,-.7731,0;-3.2329,.5935,0;6.8801,3.7877,0;8.2017,2.6681,0;-1.2255,-4.5998,0;-2.2304,-1.1371,0;-1.7292,-2.0025,0;-2.7317,-.2718,0;7.8097,-1.514,0;-.7243,-5.4651,0;-.8653,-.5012,0;-1.228,-2.8678,0;7.2177,2.8464,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;-2.7267,-3.7359,0;.0028,-2,0;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;.8679,2.0134,0;-.4337,1.2543,0;2.922,1.8958,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;4.6627,1.8981,0;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;-3.3464,-1.2057,0;-3.8476,-.3404,0;-4.0296,-1.0237,0;-3.6656,.3429,0;-2.8002,.8441,0;-3.4835,1.0261,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;-.7929,-4.3492,0;-1.6582,-4.8504,0;-2.6631,-1.3878,0;-1.7978,-.8865,0;-2.1619,-2.2531,0;-2.299,-.0212,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-.2243,-5.4644,0;-.9737,-5.8985,0;-1.2987,-.2518,0;-.728,-2.8671,0;1.3005,-1.7479,0;5.6356,-1.7529,0;3.9094,-1.7513,0;3.3825,3.3226,0;3.912,.2533,0;

Duplicates CHEMBL110003_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110003_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110003_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110003_s0_p0_t0.sdf

Formula	C₃₀H₃₉N₅O₁₀
MW	629.67
InChIKey	NOORLIYOMYMKRN-BEPTVWBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-2.85
logP	0.945
PSA	265.84
MR	159.199
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-400.17953
PM7_Total_Energy_ev	-8096.65085
PM7_Electronic_Energy_ev	-83860.01008
PM7_Dipole_Debye	7.63487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.981
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	574.81
PM7_COSMO_Volue_cubic_ang	704.76
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	8.981
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.568817256871036
OPENEYE_Name	(4~{S},4~{a}~{R},5~{S},5~{a}~{R},6~{R},12~{a}~{R})-9-[[(2~{S})-2-[(2-aminoacetyl)amino]-4-methyl-pentanoyl]amino]-4-(dimethylamino)-1,5,10,12,12~{a}-pentahydroxy-6-methyl-3,11-dioxo-4~{a},5,5~{a},6-tetrahydro-4~{H}-tetracene-2-carboxamide
SMILES	c1cc(c(c2c1C(C3C(=C(C4(C(=C(C(=O)C(C4C3O)N(C)C)C(=O)N)O)O)O)C2=O)C)O)NC(=O)C(CC(C)C)NC(=O)CN
Canonical_SMILES	NCC(=O)N[C@H](C(=O)Nc1ccc2c(c1O)C(=O)C1=C(O)[C@@]3([C@@H]([C@H]([C@@H]1[C@H]2C)O)[C@H](N(C)C)C(=O)C(=C3O)C(=O)N)O)CC(C)C
InChI	1/C30H39N5O10/c1-10(2)8-14(33-15(36)9-31)29(44)34-13-7-6-12-11(3)16-18(23(38)17(12)22(13)37)26(41)30(45)20(24(16)39)21(35(4)5)25(40)19(27(30)42)28(32)43/h6-7,10-11,14,16,20-21,24,37,39,41-42,45H,8-9,31H2,1-5H3,(H2,32,43)(H,33,36)(H,34,44)/f/h33-34H,32H2
InChI_3D	1S/C30H39N5O10/c1-10(2)8-14(33-15(36)9-31)29(44)34-13-7-6-12-11(3)16-18(23(38)17(12)22(13)37)26(41)30(45)20(24(16)39)21(35(4)5)25(40)19(27(30)42)28(32)43/h6-7,10-11,14,16,20-21,24,37,39,41-42,45H,8-9,31H2,1-5H3,(H2,32,43)(H,33,36)(H,34,44)/t11-,14-,16+,20+,21-,24-,30+/m0/s1
AuxInfo	1/1/N:23,24,22,25,26,1,2,28,27,30,16,4,5,29,14,17,3,9,8,19,18,6,7,20,12,11,10,13,15,21,32,31,34,33,35,39,41,36,44,37,43,42,38,40,45/E:(1,2)(4,5)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s3;;s7;d8;d9;s8;s8;;;s4;s9s16;s12;s18;s17s19;s10s11s19;s16;;;;;s14;;s15s28;s23s24s28;s13;s27;s5s15;s14s29;s18s25s26;d7;d12;d13;d14;d15;s6;s10;s11;s20;s21;s1;s2;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s31;s32;s32;s33;s34;s41;s42;s43;s44;s45;/rC:.8679,1.5134,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;;.8679,-.4978,0;2.6038,-.4989,0;6.9531,-.0086,0;3.4738,-.0002,0;6.0765,-.5057,0;4.3422,-.5012,0;6.958,.9998,0;7.816,-.514,0;-1.7267,-3.7345,0;-.8639,-1.5012,0;2.6012,1.5123,0;3.4735,1.0078,0;6.0865,1.5111,0;5.2154,1.0084,0;4.3415,1.5149,0;5.2104,0,0;1.9555,2.2759,0;-3.597,-.7731,0;-3.2329,.5935,0;6.8801,3.7877,0;8.2017,2.6681,0;-1.2255,-4.5998,0;-2.2304,-1.1371,0;-1.7292,-2.0025,0;-2.7317,-.2718,0;7.8097,-1.514,0;-.7243,-5.4651,0;-.8653,-.5012,0;-1.228,-2.8678,0;7.2177,2.8464,0;2.6029,-1.4989,0;7.827,1.4947,0;8.6851,-.0195,0;-2.7267,-3.7359,0;.0028,-2,0;.8676,-1.4978,0;6.0702,-1.5057,0;4.3423,-1.5012,0;3.2128,2.8522,0;4.3456,.5022,0;.8679,2.0134,0;-.4337,1.2543,0;2.922,1.8958,0;3.0404,.7579,0;5.766,1.8949,0;5.6478,.7573,0;4.6627,1.8981,0;1.5737,1.953,0;2.3373,2.5987,0;1.6326,2.6577,0;-3.3464,-1.2057,0;-3.8476,-.3404,0;-4.0296,-1.0237,0;-3.6656,.3429,0;-2.8002,.8441,0;-3.4835,1.0261,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.1125,2.1761,0;8.2908,3.1601,0;8.6937,2.5789,0;-.7929,-4.3492,0;-1.6582,-4.8504,0;-2.6631,-1.3878,0;-1.7978,-.8865,0;-2.1619,-2.2531,0;-2.299,-.0212,0;7.3751,-1.7613,0;8.2411,-1.7667,0;-.2243,-5.4644,0;-.9737,-5.8985,0;-1.2987,-.2518,0;-.728,-2.8671,0;1.3005,-1.7479,0;5.6356,-1.7529,0;3.9094,-1.7513,0;3.3825,3.3226,0;3.912,.2533,0;
Duplicates	CHEMBL110003_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110003_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110003_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110003_s0_p0_t0.sdf