CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44504_p0 (13386)

Formula C₃₉H₄₉NO₁₆

MW 787.81

InChIKey KGTDRFCXGRULNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 56

Number_Rings 7

Number_Bonds 111

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 17

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 2

XLogP3 0

XLogP 0.98

logP 1.138

PSA 229.44

MR 191.811

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -619.57735

PM7_Total_Energy_ev -10361.88693

PM7_Electronic_Energy_ev -125375.61939

PM7_Dipole_Debye 2.0113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -1.983

PM7_COSMO_Area_square_ang 677.77

PM7_COSMO_Volue_cubic_ang 883.41

PM7_Electron_Affinity_ev 1.983

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -5.569

PM7_Electronigativity_ev 5.569

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 4.324283463469047

OPENEYE_Name methyl (1~{R},10~{S},12~{S},13~{R},21~{R},22~{S},23~{R},24~{R})-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-trimethoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7,9(14),15,18-hexaene-13-carboxylate

SMILES c1c2c(c(c3c1C(C(CC3OC4C(C(C(C(O4)C)OC)(C)OC)OC)(C)O)C(=O)OC)O)C(=O)c5c(c6c(cc5O)C7(C(C(C(C(O6)O7)O)N(C)C)O)C)C2=O

Canonical_SMILES COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@]([C@H]1OC)(C)OC)OC)O)C(=O)c1c(C3=O)c2O[C@@H]3O[C@@](c2cc1O)(C)[C@@H]([C@H]([C@@H]3O)N(C)C)O

InChI 1/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3

InChI_3D 1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1

AuxInfo 1/0/N:30,32,31,33,34,35,37,38,36,39,1,2,16,24,7,3,8,11,18,9,5,6,4,17,19,13,12,14,20,10,21,22,23,15,25,26,28,27,29,40,47,41,48,42,49,50,43,51,54,55,52,56,45,53,44,46/E:(5,6)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s3;s4;s1;d2;d7;d4s8;s2d6;d5s9;s3s4;s5s6;;;s7s15;s9s16;;s19;s19;;;s22;s20;s23;s8s21;s16s17;s22s23;s24;s27;s28;s29;;;;;;;s19s34s35;d13;d14;d15;s10s25;s24s26;s25s27;s11;s12;s20;s21;s28;s15s36;s18s26;s22s37;s23s38;s29s39;s1;s2;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s47;s48;s49;s50;s51;/rC:3.0913,-.0105,0;6.1582,-3.5779,0;3.6002,-.9007,0;5.1343,-1.7984,0;3.0809,-1.7916,0;4.6162,-2.6869,0;2.0589,-.0019,0;6.6659,-2.6888,0;1.5415,-.894,0;6.1524,-1.7997,0;5.1295,-3.576,0;2.0526,-1.7921,0;4.6268,-.9103,0;3.5904,-2.6873,0;3.1941,1.4811,0;;1.5479,.8873,0;.5131,-.897,0;9.1994,-1.8201,0;8.6863,-.9356,0;8.6863,-2.699,0;-3.2542,-.8991,0;-2.136,-2.2257,0;-2.4856,-.2513,0;7.676,-.926,0;-1.3674,-1.5778,0;7.6864,-2.6836,0;.5173,.8921,0;-3.0755,-1.883,0;-1.991,.6178,0;7.6813,-3.6836,0;-.4214,1.2368,0;-4.8255,-1.8886,0;10.3668,.2893,0;11.4798,-1.0378,0;4.3113,2.8047,0;-4.2598,.8297,0;-.0272,-3.9907,0;-3.5496,-4.5919,0;10.5402,-.6955,0;5.1328,-.0477,0;3.0878,-3.5518,0;3.9583,.8361,0;6.6555,-.926,0;-1.5384,-.5873,0;8.1812,-1.8125,0;4.6287,-4.4416,0;1.5501,-2.6567,0;8.3921,.7895,0;10.3257,-3.3112,0;.8276,2.6144,0;3.3706,2.4654,0;-.4272,-1.2374,0;-3.757,-.0347,0;-.794,-3.3489,0;-3.3772,-3.6068,0;3.344,.4209,0;6.4088,-4.0105,0;-.3841,-.3201,0;-.3822,.3224,0;1.4629,1.38,0;.6002,-1.3894,0;9.5816,-2.1424,0;9.1564,-.7654,0;8.5936,-3.1903,0;-3.7234,-1.0721,0;-2.3859,-2.6588,0;-2.87,.0685,0;7.6784,-.426,0;-1.1173,-2.0108,0;-1.5565,.3705,0;-1.7437,1.0524,0;-2.4255,.8652,0;8.1812,-3.6862,0;7.1813,-3.681,0;7.6787,-4.1836,0;-.5938,.7674,0;-.2491,1.7061,0;-.8908,1.4091,0;-4.8239,-2.3886,0;-4.8271,-1.3886,0;-5.3255,-1.8902,0;10.8592,.376,0;9.8744,.2026,0;10.2801,.7818,0;11.651,-.5679,0;11.3087,-1.5076,0;11.9496,-1.2089,0;4.1416,3.275,0;4.4809,2.3343,0;4.7816,2.9743,0;-4.692,.5784,0;-3.8276,1.0811,0;-4.5112,1.2619,0;-.3481,-4.3741,0;.2937,-3.6073,0;.3563,-4.3116,0;-3.0571,-4.6781,0;-4.0421,-4.5057,0;-3.6358,-5.0844,0;4.8783,-4.8748,0;1.0501,-2.6553,0;7.9233,.9632,0;10.4084,-3.8043,0;.4458,2.9372,0;

Duplicates ChEBI44504_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44504_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44504_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44504_p0.sdf

Formula	C₃₉H₄₉NO₁₆
MW	787.81
InChIKey	KGTDRFCXGRULNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	56
Number_Rings	7
Number_Bonds	111
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	17
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	2
XLogP3	0
XLogP	0.98
logP	1.138
PSA	229.44
MR	191.811
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-619.57735
PM7_Total_Energy_ev	-10361.88693
PM7_Electronic_Energy_ev	-125375.61939
PM7_Dipole_Debye	2.0113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-1.983
PM7_COSMO_Area_square_ang	677.77
PM7_COSMO_Volue_cubic_ang	883.41
PM7_Electron_Affinity_ev	1.983
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-5.569
PM7_Electronigativity_ev	5.569
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	4.324283463469047
OPENEYE_Name	methyl (1~{R},10~{S},12~{S},13~{R},21~{R},22~{S},23~{R},24~{R})-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-trimethoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-20,25-dioxahexacyclo[19.3.1.0^{2,19}.0^{5,18}.0^{7,16}.0^{9,14}]pentacosa-2,4,7,9(14),15,18-hexaene-13-carboxylate
SMILES	c1c2c(c(c3c1C(C(CC3OC4C(C(C(C(O4)C)OC)(C)OC)OC)(C)O)C(=O)OC)O)C(=O)c5c(c6c(cc5O)C7(C(C(C(C(O6)O7)O)N(C)C)O)C)C2=O
Canonical_SMILES	COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(C)O)O[C@@H]1O[C@@H](C)[C@@H]([C@@]([C@H]1OC)(C)OC)OC)O)C(=O)c1c(C3=O)c2O[C@@H]3O[C@@](c2cc1O)(C)[C@@H]([C@H]([C@@H]3O)N(C)C)O
InChI	1/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3
InChI_3D	1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1
AuxInfo	1/0/N:30,32,31,33,34,35,37,38,36,39,1,2,16,24,7,3,8,11,18,9,5,6,4,17,19,13,12,14,20,10,21,22,23,15,25,26,28,27,29,40,47,41,48,42,49,50,43,51,54,55,52,56,45,53,44,46/E:(5,6)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;s3;s4;s1;d2;d7;d4s8;s2d6;d5s9;s3s4;s5s6;;;s7s15;s9s16;;s19;s19;;;s22;s20;s23;s8s21;s16s17;s22s23;s24;s27;s28;s29;;;;;;;s19s34s35;d13;d14;d15;s10s25;s24s26;s25s27;s11;s12;s20;s21;s28;s15s36;s18s26;s22s37;s23s38;s29s39;s1;s2;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s47;s48;s49;s50;s51;/rC:3.0913,-.0105,0;6.1582,-3.5779,0;3.6002,-.9007,0;5.1343,-1.7984,0;3.0809,-1.7916,0;4.6162,-2.6869,0;2.0589,-.0019,0;6.6659,-2.6888,0;1.5415,-.894,0;6.1524,-1.7997,0;5.1295,-3.576,0;2.0526,-1.7921,0;4.6268,-.9103,0;3.5904,-2.6873,0;3.1941,1.4811,0;;1.5479,.8873,0;.5131,-.897,0;9.1994,-1.8201,0;8.6863,-.9356,0;8.6863,-2.699,0;-3.2542,-.8991,0;-2.136,-2.2257,0;-2.4856,-.2513,0;7.676,-.926,0;-1.3674,-1.5778,0;7.6864,-2.6836,0;.5173,.8921,0;-3.0755,-1.883,0;-1.991,.6178,0;7.6813,-3.6836,0;-.4214,1.2368,0;-4.8255,-1.8886,0;10.3668,.2893,0;11.4798,-1.0378,0;4.3113,2.8047,0;-4.2598,.8297,0;-.0272,-3.9907,0;-3.5496,-4.5919,0;10.5402,-.6955,0;5.1328,-.0477,0;3.0878,-3.5518,0;3.9583,.8361,0;6.6555,-.926,0;-1.5384,-.5873,0;8.1812,-1.8125,0;4.6287,-4.4416,0;1.5501,-2.6567,0;8.3921,.7895,0;10.3257,-3.3112,0;.8276,2.6144,0;3.3706,2.4654,0;-.4272,-1.2374,0;-3.757,-.0347,0;-.794,-3.3489,0;-3.3772,-3.6068,0;3.344,.4209,0;6.4088,-4.0105,0;-.3841,-.3201,0;-.3822,.3224,0;1.4629,1.38,0;.6002,-1.3894,0;9.5816,-2.1424,0;9.1564,-.7654,0;8.5936,-3.1903,0;-3.7234,-1.0721,0;-2.3859,-2.6588,0;-2.87,.0685,0;7.6784,-.426,0;-1.1173,-2.0108,0;-1.5565,.3705,0;-1.7437,1.0524,0;-2.4255,.8652,0;8.1812,-3.6862,0;7.1813,-3.681,0;7.6787,-4.1836,0;-.5938,.7674,0;-.2491,1.7061,0;-.8908,1.4091,0;-4.8239,-2.3886,0;-4.8271,-1.3886,0;-5.3255,-1.8902,0;10.8592,.376,0;9.8744,.2026,0;10.2801,.7818,0;11.651,-.5679,0;11.3087,-1.5076,0;11.9496,-1.2089,0;4.1416,3.275,0;4.4809,2.3343,0;4.7816,2.9743,0;-4.692,.5784,0;-3.8276,1.0811,0;-4.5112,1.2619,0;-.3481,-4.3741,0;.2937,-3.6073,0;.3563,-4.3116,0;-3.0571,-4.6781,0;-4.0421,-4.5057,0;-3.6358,-5.0844,0;4.8783,-4.8748,0;1.0501,-2.6553,0;7.9233,.9632,0;10.4084,-3.8043,0;.4458,2.9372,0;
Duplicates	ChEBI44504_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44504_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44504_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044500-0000044749/ChEBI44504_p0.sdf