CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01806_p0 (2033)

Formula C₄₀H₅₁NO₁₃

MW 753.84

InChIKey OXPCRXLITLBLEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 54

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.86

logP 3.4436

PSA 190.75

MR 192.607

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -522.15122

PM7_Total_Energy_ev -9626.96347

PM7_Electronic_Energy_ev -113204.04008

PM7_Dipole_Debye 7.25175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -2.097

PM7_COSMO_Area_square_ang 682.22

PM7_COSMO_Volue_cubic_ang 881.49

PM7_Electron_Affinity_ev 2.097

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 6.611

PM7_Global_Hardness_ev 3.3055

PM7_Global_Softness_ev 0.3025260928755105

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -0.826375

PM7_Electrophilicity_ev 4.414915481772803

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

SMILES c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(CC(C4)(CC)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)C2=O

Canonical_SMILES CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)N(C)C)O[C@@H]2C[C@H](O)[C@H]([C@@H](O2)C)O[C@H]2CCC(=O)[C@H](O2)C)c2c(C1)cc1c(c2O)C(=O)c2c(C1=O)cccc2O

InChI 1/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3

InChI_3D 1S/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28+,29+,30+,31-,38-,39+,40+/m1/s1

AuxInfo 1/0/N:37,34,35,36,38,39,40,1,2,3,17,18,4,20,21,16,19,23,28,29,9,5,6,24,15,11,25,22,30,31,32,10,7,8,13,12,14,26,27,33,41,44,48,50,42,49,43,51,45,46,47,52,54,53/E:(5,6)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d9;d3s7;d8s10;s5s6;s7s8;;s9;s15;s17;;;;s10s19;s15;s20;s21;s24;s25;s26;s27;s18;s20;s21;s16s19;s23;s28;s29;;;;s33s37;s24s38s39;d13;d14;d15;s23s30;s28s31;s29s32;s11;s12;s25;s33;s22s31;s26s32;s27s30;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s48;s49;s50;s51;/rC:3.0451,18.1305,0;3.9202,17.6353,0;2.1757,17.6252,0;5.6669,14.6328,0;3.9173,16.6298,0;4.7923,15.1285,0;3.0485,16.1234,0;3.921,14.6217,0;5.6681,13.6227,0;4.7937,13.1204,0;2.1814,16.6247,0;3.9242,13.6192,0;4.7902,16.1361,0;3.0526,15.1233,0;-.8675,.4975,0;6.5404,13.1222,0;;.8675,.4975,0;5.662,11.6093,0;2.7141,9.341,0;1.8686,5.0865,0;4.7917,12.1174,0;-.8675,1.5027,0;1.8466,8.8436,0;2.2033,4.1442,0;1.8378,7.8436,0;1.5589,3.3794,0;2.7053,7.3358,0;.5699,3.5588,0;.8675,1.5027,0;3.5817,8.8332,0;.8795,5.2659,0;6.5363,12.1118,0;-1.852,1.3271,0;3.817,5.9843,0;-.4151,3.3861,0;9.2461,12.58,0;-.2273,7.6142,0;-.5164,9.322,0;8.2607,12.4098,0;.1211,8.5515,0;5.6535,16.6409,0;2.1876,14.6216,0;-1.7328,-.0038,0;0,2.0104,0;3.5817,7.8281,0;.2251,4.503,0;1.3166,16.1225,0;3.0596,13.1166,0;3.3229,2.7992,0;7.1303,10.4657,0;4.1867,10.4753,0;1.228,6.2032,0;1.2132,2.441,0;3.0422,18.6305,0;4.3525,17.8865,0;1.7416,17.8734,0;6.0988,14.8848,0;6.7113,13.5921,0;7.0327,13.0344,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;5.9822,11.2253,0;5.3391,11.2275,0;2.3943,9.7253,0;3.0374,9.7224,0;2.3616,5.17,0;1.8715,5.5865,0;4.2996,12.2057,0;-1.0404,1.9719,0;1.6779,9.3142,0;2.6377,4.3916,0;1.3461,7.9342,0;1.9912,3.1281,0;2.3809,6.9554,0;.5684,3.0588,0;1.3597,1.4149,0;4.0739,8.7454,0;.4487,5.5197,0;-1.9398,1.8193,0;-1.7642,.8349,0;-2.3442,1.2393,0;4.2032,6.3019,0;3.4308,5.6666,0;4.1346,5.5981,0;-.5015,3.8786,0;-.9076,3.2997,0;-.3288,2.8936,0;9.161,13.0727,0;9.3312,12.0873,0;9.7388,12.6652,0;.2413,7.44,0;-.696,7.7884,0;-.4016,7.1455,0;-.9016,9.0032,0;-.1311,9.6407,0;-.8351,9.7072,0;8.1756,12.9025,0;8.3459,11.9171,0;1.3179,15.6225,0;3.0611,12.6166,0;3.8156,2.8841,0;7.6225,10.3775,0;

Duplicates DB01806_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01806_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01806_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01806_p0.sdf

Formula	C₄₀H₅₁NO₁₃
MW	753.84
InChIKey	OXPCRXLITLBLEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	54
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.86
logP	3.4436
PSA	190.75
MR	192.607
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-522.15122
PM7_Total_Energy_ev	-9626.96347
PM7_Electronic_Energy_ev	-113204.04008
PM7_Dipole_Debye	7.25175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-2.097
PM7_COSMO_Area_square_ang	682.22
PM7_COSMO_Volue_cubic_ang	881.49
PM7_Electron_Affinity_ev	2.097
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	6.611
PM7_Global_Hardness_ev	3.3055
PM7_Global_Softness_ev	0.3025260928755105
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-0.826375
PM7_Electrophilicity_ev	4.414915481772803
OPENEYE_Name	(7~{S},9~{S})-7-[(2~{R},4~{S},5~{S},6~{S})-4-(dimethylamino)-5-[(2~{R},4~{S},5~{R},6~{S})-4-hydroxy-6-methyl-5-[(2~{R},6~{R})-6-methyl-5-oxo-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9-trihydroxy-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cc4c(c3O)C(CC(C4)(CC)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)C2=O
Canonical_SMILES	CC[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@H]([C@H](C2)N(C)C)O[C@@H]2C[C@H](O)[C@H]([C@@H](O2)C)O[C@H]2CCC(=O)[C@H](O2)C)c2c(C1)cc1c(c2O)C(=O)c2c(C1=O)cccc2O
InChI	1/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3
InChI_3D	1S/C40H51NO13/c1-7-40(48)16-21-13-23-34(37(47)33-22(35(23)45)9-8-10-26(33)43)36(46)32(21)28(17-40)52-30-14-24(41(5)6)38(19(3)50-30)54-31-15-27(44)39(20(4)51-31)53-29-12-11-25(42)18(2)49-29/h8-10,13,18-20,24,27-31,38-39,43-44,46,48H,7,11-12,14-17H2,1-6H3/t18-,19+,20+,24+,27+,28+,29+,30+,31-,38-,39+,40+/m1/s1
AuxInfo	1/0/N:37,34,35,36,38,39,40,1,2,3,17,18,4,20,21,16,19,23,28,29,9,5,6,24,15,11,25,22,30,31,32,10,7,8,13,12,14,26,27,33,41,44,48,50,42,49,43,51,45,46,47,52,54,53/E:(5,6)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d5;s6;s4;d9;d3s7;d8s10;s5s6;s7s8;;s9;s15;s17;;;;s10s19;s15;s20;s21;s24;s25;s26;s27;s18;s20;s21;s16s19;s23;s28;s29;;;;s33s37;s24s38s39;d13;d14;d15;s23s30;s28s31;s29s32;s11;s12;s25;s33;s22s31;s26s32;s27s30;s1;s2;s3;s4;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s48;s49;s50;s51;/rC:3.0451,18.1305,0;3.9202,17.6353,0;2.1757,17.6252,0;5.6669,14.6328,0;3.9173,16.6298,0;4.7923,15.1285,0;3.0485,16.1234,0;3.921,14.6217,0;5.6681,13.6227,0;4.7937,13.1204,0;2.1814,16.6247,0;3.9242,13.6192,0;4.7902,16.1361,0;3.0526,15.1233,0;-.8675,.4975,0;6.5404,13.1222,0;;.8675,.4975,0;5.662,11.6093,0;2.7141,9.341,0;1.8686,5.0865,0;4.7917,12.1174,0;-.8675,1.5027,0;1.8466,8.8436,0;2.2033,4.1442,0;1.8378,7.8436,0;1.5589,3.3794,0;2.7053,7.3358,0;.5699,3.5588,0;.8675,1.5027,0;3.5817,8.8332,0;.8795,5.2659,0;6.5363,12.1118,0;-1.852,1.3271,0;3.817,5.9843,0;-.4151,3.3861,0;9.2461,12.58,0;-.2273,7.6142,0;-.5164,9.322,0;8.2607,12.4098,0;.1211,8.5515,0;5.6535,16.6409,0;2.1876,14.6216,0;-1.7328,-.0038,0;0,2.0104,0;3.5817,7.8281,0;.2251,4.503,0;1.3166,16.1225,0;3.0596,13.1166,0;3.3229,2.7992,0;7.1303,10.4657,0;4.1867,10.4753,0;1.228,6.2032,0;1.2132,2.441,0;3.0422,18.6305,0;4.3525,17.8865,0;1.7416,17.8734,0;6.0988,14.8848,0;6.7113,13.5921,0;7.0327,13.0344,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;5.9822,11.2253,0;5.3391,11.2275,0;2.3943,9.7253,0;3.0374,9.7224,0;2.3616,5.17,0;1.8715,5.5865,0;4.2996,12.2057,0;-1.0404,1.9719,0;1.6779,9.3142,0;2.6377,4.3916,0;1.3461,7.9342,0;1.9912,3.1281,0;2.3809,6.9554,0;.5684,3.0588,0;1.3597,1.4149,0;4.0739,8.7454,0;.4487,5.5197,0;-1.9398,1.8193,0;-1.7642,.8349,0;-2.3442,1.2393,0;4.2032,6.3019,0;3.4308,5.6666,0;4.1346,5.5981,0;-.5015,3.8786,0;-.9076,3.2997,0;-.3288,2.8936,0;9.161,13.0727,0;9.3312,12.0873,0;9.7388,12.6652,0;.2413,7.44,0;-.696,7.7884,0;-.4016,7.1455,0;-.9016,9.0032,0;-.1311,9.6407,0;-.8351,9.7072,0;8.1756,12.9025,0;8.3459,11.9171,0;1.3179,15.6225,0;3.0611,12.6166,0;3.8156,2.8841,0;7.6225,10.3775,0;
Duplicates	DB01806_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01806_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01806_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01806_p0.sdf