CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185035_s0_p0 (99708)

Formula C₃₉H₃₇NO₁₂

MW 711.72

InChIKey GYCQOHQXGJAWAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.08

logP 3.6484

PSA 212.14

MR 184.392

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.72301

PM7_Total_Energy_ev -9018.40583

PM7_Electronic_Energy_ev -100348.35248

PM7_Dipole_Debye 4.67823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -2.057

PM7_COSMO_Area_square_ang 641.15

PM7_COSMO_Volue_cubic_ang 804.44

PM7_Electron_Affinity_ev 2.057

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 6.649

PM7_Global_Hardness_ev 3.3245

PM7_Global_Softness_ev 0.30079711234772144

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -0.831125

PM7_Electrophilicity_ev 4.355623740412092

OPENEYE_Name [2-[(2~{S},4~{S})-4-[(2~{S},4~{R},5~{R},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracen-2-yl]-2-oxo-ethyl] 2-(1-naphthyl)acetate

SMILES c1ccc2c(c1)cccc2CC(=O)OCC(=O)C3(Cc4c(c(c5c(c4O)C(=O)c6cccc(c6C5=O)OC)O)C(C3)OC7CC(C(C(O7)C)O)N)O

Canonical_SMILES COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1C[C@@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)COC(=O)Cc1cccc2c1cccc2

InChI 1/C39H37NO12/c1-18-34(43)24(40)14-29(51-18)52-26-16-39(48,27(41)17-50-28(42)13-20-9-5-8-19-7-3-4-10-21(19)20)15-23-31(26)38(47)33-32(36(23)45)35(44)22-11-6-12-25(49-2)30(22)37(33)46/h3-12,18,24,26,29,34,43,45,47-48H,13-17,40H2,1-2H3

InChI_3D 1S/C39H37NO12/c1-18-34(43)24(40)14-29(51-18)52-26-16-39(48,27(41)17-50-28(42)13-20-9-5-8-19-7-3-4-10-21(19)20)15-23-31(26)38(47)33-32(36(23)45)35(44)22-11-6-12-25(49-2)30(22)37(33)46/h3-12,18,24,26,29,34,43,45,47-48H,13-17,40H2,1-2H3/t18-,24+,26-,29+,34-,39-/m0/s1

AuxInfo 1/0/N:36,37,1,2,3,4,5,7,9,6,8,10,38,29,27,28,39,33,11,19,12,13,17,31,20,30,25,26,34,14,18,15,16,32,23,21,24,22,35,40,43,44,48,41,46,42,47,49,50,51,45,52/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;d5s7;d6s11;s8;d13;;d15;;s17;d9s12;d10s14;s15d17;s16d18;s13s15;s14s16;;;s17;;;s18s28;s29;s31;s32;s29;s25s27s28;s33;;s19s26;s25;s31;d23;d24;d25;d26;s33s34;s21;s22;s32;s35;s20s37;s26s39;s30s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s46;s47;s48;s49;/rC:-5.9135,9.9736,0;-6.2525,9.0268,0;-2.6429,8.7999,0;-8.6206,-3.6565,0;-4.9285,10.1496,0;-5.6067,8.2561,0;-3.2939,9.5654,0;-8.6352,-2.651,0;-2.9832,7.8536,0;-7.7453,-4.1516,0;-4.2781,9.3879,0;-4.6184,8.4415,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-3.9745,7.6727,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-6.3176,3.7345,0;-4.6539,5.7916,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;1.2132,2.441,0;-6.0061,-5.134,0;-4.3142,6.7322,0;-5.9779,4.675,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.302,3.5584,0;-4.0092,5.0272,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-6.0145,-4.134,0;-5.6383,5.6155,0;-2.5903,1.1954,0;-6.2363,10.3554,0;-6.7448,8.9389,0;-2.1509,8.8894,0;-9.0507,-3.9115,0;-4.7601,10.6204,0;-5.7753,7.7854,0;-3.1254,10.0361,0;-9.0704,-2.4048,0;-2.6599,7.4721,0;-7.7403,-4.6516,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;-4.7845,6.902,0;-3.8439,6.5623,0;-5.5077,4.5052,0;-6.4482,4.8449,0;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-3.5761,3.6556,0;

Duplicates ChEBI185035_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185035_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185035_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185035_s0_p0.sdf

Formula	C₃₉H₃₇NO₁₂
MW	711.72
InChIKey	GYCQOHQXGJAWAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.08
logP	3.6484
PSA	212.14
MR	184.392
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.72301
PM7_Total_Energy_ev	-9018.40583
PM7_Electronic_Energy_ev	-100348.35248
PM7_Dipole_Debye	4.67823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-2.057
PM7_COSMO_Area_square_ang	641.15
PM7_COSMO_Volue_cubic_ang	804.44
PM7_Electron_Affinity_ev	2.057
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	6.649
PM7_Global_Hardness_ev	3.3245
PM7_Global_Softness_ev	0.30079711234772144
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-0.831125
PM7_Electrophilicity_ev	4.355623740412092
OPENEYE_Name	[2-[(2~{S},4~{S})-4-[(2~{S},4~{R},5~{R},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracen-2-yl]-2-oxo-ethyl] 2-(1-naphthyl)acetate
SMILES	c1ccc2c(c1)cccc2CC(=O)OCC(=O)C3(Cc4c(c(c5c(c4O)C(=O)c6cccc(c6C5=O)OC)O)C(C3)OC7CC(C(C(O7)C)O)N)O
Canonical_SMILES	COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1C[C@@H](N)[C@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)COC(=O)Cc1cccc2c1cccc2
InChI	1/C39H37NO12/c1-18-34(43)24(40)14-29(51-18)52-26-16-39(48,27(41)17-50-28(42)13-20-9-5-8-19-7-3-4-10-21(19)20)15-23-31(26)38(47)33-32(36(23)45)35(44)22-11-6-12-25(49-2)30(22)37(33)46/h3-12,18,24,26,29,34,43,45,47-48H,13-17,40H2,1-2H3
InChI_3D	1S/C39H37NO12/c1-18-34(43)24(40)14-29(51-18)52-26-16-39(48,27(41)17-50-28(42)13-20-9-5-8-19-7-3-4-10-21(19)20)15-23-31(26)38(47)33-32(36(23)45)35(44)22-11-6-12-25(49-2)30(22)37(33)46/h3-12,18,24,26,29,34,43,45,47-48H,13-17,40H2,1-2H3/t18-,24+,26-,29+,34-,39-/m0/s1
AuxInfo	1/0/N:36,37,1,2,3,4,5,7,9,6,8,10,38,29,27,28,39,33,11,19,12,13,17,31,20,30,25,26,34,14,18,15,16,32,23,21,24,22,35,40,43,44,48,41,46,42,47,49,50,51,45,52/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;d4;s3;s4;d5s7;d6s11;s8;d13;;d15;;s17;d9s12;d10s14;s15d17;s16d18;s13s15;s14s16;;;s17;;;s18s28;s29;s31;s32;s29;s25s27s28;s33;;s19s26;s25;s31;d23;d24;d25;d26;s33s34;s21;s22;s32;s35;s20s37;s26s39;s30s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s46;s47;s48;s49;/rC:-5.9135,9.9736,0;-6.2525,9.0268,0;-2.6429,8.7999,0;-8.6206,-3.6565,0;-4.9285,10.1496,0;-5.6067,8.2561,0;-3.2939,9.5654,0;-8.6352,-2.651,0;-2.9832,7.8536,0;-7.7453,-4.1516,0;-4.2781,9.3879,0;-4.6184,8.4415,0;-7.7659,-2.1457,0;-6.89,-2.6397,0;-6.9121,-.6322,0;-6.0347,-1.1283,0;-6.055,.8842,0;-5.1797,.3833,0;-3.9745,7.6727,0;-6.8847,-3.6414,0;-6.9261,.373,0;-5.171,-.6191,0;-7.7808,-1.143,0;-6.029,-2.131,0;-6.3176,3.7345,0;-4.6539,5.7916,0;-6.0636,1.8899,0;-4.3141,1.8959,0;-.8675,.4975,0;-4.3131,.8882,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.1894,2.3967,0;1.2132,2.441,0;-6.0061,-5.134,0;-4.3142,6.7322,0;-5.9779,4.675,0;1.1236,-1.3417,0;-8.6524,-.6529,0;-5.1591,-2.6242,0;-7.302,3.5584,0;-4.0092,5.0272,0;0,2.0104,0;-7.7973,.8639,0;-4.3006,-1.1114,0;2.5912,.7997,0;-4.0688,3.7408,0;-6.0145,-4.134,0;-5.6383,5.6155,0;-2.5903,1.1954,0;-6.2363,10.3554,0;-6.7448,8.9389,0;-2.1509,8.8894,0;-9.0507,-3.9115,0;-4.7601,10.6204,0;-5.7753,7.7854,0;-3.1254,10.0361,0;-9.0704,-2.4048,0;-2.6599,7.4721,0;-7.7403,-4.6516,0;-6.5554,1.8,0;-6.2365,2.3591,0;-4.1445,2.3662,0;-3.8216,1.81,0;-1.0376,.0273,0;-1.36,.5838,0;-4.1407,.4188,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.5061,-5.1382,0;-5.5061,-5.1298,0;-6.0019,-5.634,0;-4.7845,6.902,0;-3.8439,6.5623,0;-5.5077,4.5052,0;-6.4482,4.8449,0;1.6161,-1.2553,0;.9521,-1.8113,0;-8.2277,.6094,0;-3.8698,-.8576,0;2.9122,.4164,0;-3.5761,3.6556,0;
Duplicates	ChEBI185035_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185035_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185035_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185035_s0_p0.sdf