CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI42053_p0_t0 (13090)

Formula C₃₂H₃₇NO₁₃

MW 643.64

InChIKey CTMCWCONSULRHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -0.73

logP 0.2852

PSA 201.75

MR 160.856

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.48849

PM7_Total_Energy_ev -8453.90568

PM7_Electronic_Energy_ev -90332.05137

PM7_Dipole_Debye 6.81169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -2.228

PM7_COSMO_Area_square_ang 573.37

PM7_COSMO_Volue_cubic_ang 712.19

PM7_Electron_Affinity_ev 2.228

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 6.692

PM7_Global_Hardness_ev 3.346

PM7_Global_Softness_ev 0.2988643156007173

PM7_Chemical_Potential_ev -5.574

PM7_Electronigativity_ev 5.574

PM7_Back_Donation_Energy_ev -0.8365

PM7_Electrophilicity_ev 4.642778840406455

OPENEYE_Name (7~{S},9~{S})-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2~{R},4~{S},5~{S},6~{S})-5-hydroxy-4-[(2~{S},4~{R})-2-methoxymorpholin-4-yl]-6-methyl-tetrahydropyran-2-yl]oxy-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)O)N6CCOC(C6)OC)O)C2=O

Canonical_SMILES CO[C@H]1OCCN(C1)[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO

InChI 1/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3

InChI_3D 1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1

AuxInfo 1/0/N:29,30,31,1,2,3,19,21,18,16,17,20,32,25,4,8,23,10,22,15,26,27,5,9,6,7,24,13,11,14,12,28,33,43,36,41,34,39,35,40,42,44,46,37,38,45/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;s8;;;;;s19;s9s17;s18;s23;s24;s18;s20;s15s16s17;s25;;;s15;s19s20s23;d13;d14;d15;s21s27;s25s26;s11;s12;s24;s28;s32;s10s30;s22s26;s27s31;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s39;s40;s41;s42;s43;/rC:-7.4386,-4.6059,0;-6.8043,-5.3861,0;-7.0855,-3.6644,0;-5.8133,-5.2154,0;-5.459,-4.2743,0;-4.1871,-5.8277,0;-3.8328,-4.884,0;-2.5563,-6.4399,0;-2.2069,-5.4939,0;-6.0981,-3.503,0;-3.5524,-6.6073,0;-2.8438,-4.7198,0;-5.181,-5.9937,0;-4.4723,-4.1115,0;-.9277,-8.7937,0;-1.9172,-7.2164,0;-.5721,-6.0978,0;.5218,-3.1859,0;;1.735,0,0;0,1.0052,0;-1.2184,-5.3246,0;.8675,-2.2475,0;1.852,-2.0719,0;2.4974,-2.8426,0;1.1672,-3.9565,0;1.735,1.0052,0;-.9216,-7.0437,0;3.3649,-3.34,0;-6.1197,-1.0922,0;4.4423,.5223,0;-.0634,-9.2967,0;.8675,-.4975,0;-5.5346,-6.9291,0;-4.122,-3.1749,0;-1.7954,-9.2907,0;.8675,1.5129,0;2.1583,-3.7888,0;-3.9052,-7.543,0;-2.4926,-3.7835,0;3.3675,-1.1969,0;.8005,-7.3548,0;.8009,-9.7997,0;-5.4841,-1.8642,0;.2997,-4.454,0;3.4578,.6979,0;-7.9321,-4.6865,0;-6.9799,-5.8543,0;-7.4026,-3.2778,0;-2.352,-7.4633,0;-1.7485,-7.6871,0;-.1401,-6.3495,0;-.2496,-5.7157,0;.0896,-2.9346,0;.1997,-3.5683,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;-1.3876,-4.854,0;.3753,-2.1597,0;1.6805,-1.6023,0;2.8184,-2.4593,0;1.3359,-4.4272,0;1.9079,1.4744,0;3.1162,-3.7738,0;3.6136,-2.9063,0;3.7986,-3.5887,0;-6.5057,-1.41,0;-5.7337,-.7744,0;-6.4375,-.7062,0;4.3545,.0301,0;4.5301,1.0146,0;4.9345,.4345,0;.1881,-8.8645,0;-.3149,-9.7288,0;-4.3985,-7.6242,0;-1.9993,-3.7015,0;3.8006,-1.4469,0;1.1235,-6.9731,0;1.2348,-9.5512,0;

Duplicates ChEBI42053_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42053_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42053_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42053_p0_t0.sdf

Formula	C₃₂H₃₇NO₁₃
MW	643.64
InChIKey	CTMCWCONSULRHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-0.73
logP	0.2852
PSA	201.75
MR	160.856
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.48849
PM7_Total_Energy_ev	-8453.90568
PM7_Electronic_Energy_ev	-90332.05137
PM7_Dipole_Debye	6.81169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-2.228
PM7_COSMO_Area_square_ang	573.37
PM7_COSMO_Volue_cubic_ang	712.19
PM7_Electron_Affinity_ev	2.228
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	6.692
PM7_Global_Hardness_ev	3.346
PM7_Global_Softness_ev	0.2988643156007173
PM7_Chemical_Potential_ev	-5.574
PM7_Electronigativity_ev	5.574
PM7_Back_Donation_Energy_ev	-0.8365
PM7_Electrophilicity_ev	4.642778840406455
OPENEYE_Name	(7~{S},9~{S})-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2~{R},4~{S},5~{S},6~{S})-5-hydroxy-4-[(2~{S},4~{R})-2-methoxymorpholin-4-yl]-6-methyl-tetrahydropyran-2-yl]oxy-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)O)N6CCOC(C6)OC)O)C2=O
Canonical_SMILES	CO[C@H]1OCCN(C1)[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)CO
InChI	1/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3
InChI_3D	1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1
AuxInfo	1/0/N:29,30,31,1,2,3,19,21,18,16,17,20,32,25,4,8,23,10,22,15,26,27,5,9,6,7,24,13,11,14,12,28,33,43,36,41,34,39,35,40,42,44,46,37,38,45/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;s4s6;s5s7;;s8;;;;;s19;s9s17;s18;s23;s24;s18;s20;s15s16s17;s25;;;s15;s19s20s23;d13;d14;d15;s21s27;s25s26;s11;s12;s24;s28;s32;s10s30;s22s26;s27s31;s1;s2;s3;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s39;s40;s41;s42;s43;/rC:-7.4386,-4.6059,0;-6.8043,-5.3861,0;-7.0855,-3.6644,0;-5.8133,-5.2154,0;-5.459,-4.2743,0;-4.1871,-5.8277,0;-3.8328,-4.884,0;-2.5563,-6.4399,0;-2.2069,-5.4939,0;-6.0981,-3.503,0;-3.5524,-6.6073,0;-2.8438,-4.7198,0;-5.181,-5.9937,0;-4.4723,-4.1115,0;-.9277,-8.7937,0;-1.9172,-7.2164,0;-.5721,-6.0978,0;.5218,-3.1859,0;;1.735,0,0;0,1.0052,0;-1.2184,-5.3246,0;.8675,-2.2475,0;1.852,-2.0719,0;2.4974,-2.8426,0;1.1672,-3.9565,0;1.735,1.0052,0;-.9216,-7.0437,0;3.3649,-3.34,0;-6.1197,-1.0922,0;4.4423,.5223,0;-.0634,-9.2967,0;.8675,-.4975,0;-5.5346,-6.9291,0;-4.122,-3.1749,0;-1.7954,-9.2907,0;.8675,1.5129,0;2.1583,-3.7888,0;-3.9052,-7.543,0;-2.4926,-3.7835,0;3.3675,-1.1969,0;.8005,-7.3548,0;.8009,-9.7997,0;-5.4841,-1.8642,0;.2997,-4.454,0;3.4578,.6979,0;-7.9321,-4.6865,0;-6.9799,-5.8543,0;-7.4026,-3.2778,0;-2.352,-7.4633,0;-1.7485,-7.6871,0;-.1401,-6.3495,0;-.2496,-5.7157,0;.0896,-2.9346,0;.1997,-3.5683,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;-1.3876,-4.854,0;.3753,-2.1597,0;1.6805,-1.6023,0;2.8184,-2.4593,0;1.3359,-4.4272,0;1.9079,1.4744,0;3.1162,-3.7738,0;3.6136,-2.9063,0;3.7986,-3.5887,0;-6.5057,-1.41,0;-5.7337,-.7744,0;-6.4375,-.7062,0;4.3545,.0301,0;4.5301,1.0146,0;4.9345,.4345,0;.1881,-8.8645,0;-.3149,-9.7288,0;-4.3985,-7.6242,0;-1.9993,-3.7015,0;3.8006,-1.4469,0;1.1235,-6.9731,0;1.2348,-9.5512,0;
Duplicates	ChEBI42053_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42053_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42053_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000042000-0000042249/ChEBI42053_p0_t0.sdf