CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41576_s0_t0 (13041)

Formula C₃₂H₃₄N₂O₁₂

MW 638.63

InChIKey YIMDLWDNDGKDTJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 14

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -1.19

logP 0.20488

PSA 216.31

MR 159.52

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -404.60745

PM7_Total_Energy_ev -8303.67901

PM7_Electronic_Energy_ev -91152.39174

PM7_Dipole_Debye 6.95089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -2.387

PM7_COSMO_Area_square_ang 538.17

PM7_COSMO_Volue_cubic_ang 711.44

PM7_Electron_Affinity_ev 2.387

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -5.7865

PM7_Electronigativity_ev 5.7865

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 4.924780445653773

OPENEYE_Name (3~{R},4~{R})-4-[(2~{S},3~{S},4~{S},6~{R})-3-hydroxy-2-methyl-6-[[(1~{S},3~{S})-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1~{H}-tetracen-1-yl]oxy]tetrahydropyran-4-yl]morpholine-3-carbonitrile

SMILES C(#N)C1COCCN1C2CC(OC(C2O)C)OC3c4c(c(c5c(c4O)C(=O)c6c(cccc6OC)C5=O)O)CC(C3)(C(=O)CO)O

Canonical_SMILES N#C[C@@H]1COCCN1[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/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3

InChI_3D 1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15+,18-,20-,22-,27+,32-/m0/s1

AuxInfo 1/0/N:30,31,2,3,4,20,21,19,17,18,1,32,22,27,23,5,9,25,11,24,16,28,6,10,7,8,26,14,12,15,13,29,33,34,44,37,42,35,40,36,41,43,45,38,39,46/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d5;;d7;;s9;d4s6;s7d9;s8d10;s5s7;s6s8;;s9;;;;s20;;s1s22;s10s18;s19;s25;s26;s19;s16s17s18;s27;;s16;t1;s20s23s25;d14;d15;d16;s21s22;s27s28;s12;s13;s26;s29;s32;s11s31;s24s28;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s40;s41;s42;s43;s44;/rC:3.4587,.3022,0;-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;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;-1.2184,-5.3246,0;.8675,-2.2475,0;1.852,-2.0719,0;2.4974,-2.8426,0;1.1672,-3.9565,0;-.9216,-7.0437,0;3.3649,-3.34,0;-6.1197,-1.0922,0;-.0634,-9.2967,0;4.4437,.4749,0;.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;-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;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;-1.3876,-4.854,0;.3753,-2.1597,0;1.6805,-1.6023,0;2.8184,-2.4593,0;1.3359,-4.4272,0;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;.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 ChEBI41576_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41576_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41576_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41576_s0_t0.sdf

Formula	C₃₂H₃₄N₂O₁₂
MW	638.63
InChIKey	YIMDLWDNDGKDTJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	14
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-1.19
logP	0.20488
PSA	216.31
MR	159.52
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-404.60745
PM7_Total_Energy_ev	-8303.67901
PM7_Electronic_Energy_ev	-91152.39174
PM7_Dipole_Debye	6.95089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-2.387
PM7_COSMO_Area_square_ang	538.17
PM7_COSMO_Volue_cubic_ang	711.44
PM7_Electron_Affinity_ev	2.387
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-5.7865
PM7_Electronigativity_ev	5.7865
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	4.924780445653773
OPENEYE_Name	(3~{R},4~{R})-4-[(2~{S},3~{S},4~{S},6~{R})-3-hydroxy-2-methyl-6-[[(1~{S},3~{S})-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1~{H}-tetracen-1-yl]oxy]tetrahydropyran-4-yl]morpholine-3-carbonitrile
SMILES	C(#N)C1COCCN1C2CC(OC(C2O)C)OC3c4c(c(c5c(c4O)C(=O)c6c(cccc6OC)C5=O)O)CC(C3)(C(=O)CO)O
Canonical_SMILES	N#C[C@@H]1COCCN1[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/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3
InChI_3D	1S/C32H34N2O12/c1-14-27(37)18(34-6-7-44-13-15(34)11-33)8-22(45-14)46-20-10-32(42,21(36)12-35)9-17-24(20)31(41)26-25(29(17)39)28(38)16-4-3-5-19(43-2)23(16)30(26)40/h3-5,14-15,18,20,22,27,35,37,39,41-42H,6-10,12-13H2,1-2H3/t14-,15+,18-,20-,22-,27+,32-/m0/s1
AuxInfo	1/0/N:30,31,2,3,4,20,21,19,17,18,1,32,22,27,23,5,9,25,11,24,16,28,6,10,7,8,26,14,12,15,13,29,33,34,44,37,42,35,40,36,41,43,45,38,39,46/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d5;;d7;;s9;d4s6;s7d9;s8d10;s5s7;s6s8;;s9;;;;s20;;s1s22;s10s18;s19;s25;s26;s19;s16s17s18;s27;;s16;t1;s20s23s25;d14;d15;d16;s21s22;s27s28;s12;s13;s26;s29;s32;s11s31;s24s28;s2;s3;s4;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s40;s41;s42;s43;s44;/rC:3.4587,.3022,0;-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;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;-1.2184,-5.3246,0;.8675,-2.2475,0;1.852,-2.0719,0;2.4974,-2.8426,0;1.1672,-3.9565,0;-.9216,-7.0437,0;3.3649,-3.34,0;-6.1197,-1.0922,0;-.0634,-9.2967,0;4.4437,.4749,0;.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;-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;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;-1.3876,-4.854,0;.3753,-2.1597,0;1.6805,-1.6023,0;2.8184,-2.4593,0;1.3359,-4.4272,0;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;.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	ChEBI41576_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41576_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41576_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041500-0000041749/ChEBI41576_s0_t0.sdf