CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16129_s0 (5409)

Formula C₃₂H₄₅NO₁₃

MW 651.71

InChIKey BHYDXVJSMVVTCR-XKHVBMHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.08

logP -0.4665

PSA 224.7

MR 157.596

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -551.16584

PM7_Total_Energy_ev -8563.92988

PM7_Electronic_Energy_ev -89156.20443

PM7_Dipole_Debye 6.67009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.227

PM7_COSMO_Area_square_ang 592.42

PM7_COSMO_Volue_cubic_ang 745.89

PM7_Electron_Affinity_ev 0.227

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.751

PM7_Global_Hardness_ev 4.3755

PM7_Global_Softness_ev 0.22854530910753057

PM7_Chemical_Potential_ev -4.6025

PM7_Electronigativity_ev 4.6025

PM7_Back_Donation_Energy_ev -1.093875

PM7_Electrophilicity_ev 2.420638355616501

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(8~{R},9~{S},13~{S},14~{S},17~{R})-17-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC5C(C(C(C(O5)CO)O)O)NC(=O)C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C

InChI 1/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/f/h33,41H

InChI_3D 1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1

AuxInfo 1/1/N:30,31,9,2,10,1,12,13,11,14,3,32,8,5,6,4,15,17,18,26,20,19,24,22,23,21,25,16,7,27,28,29,33,44,35,42,40,41,39,43,34,38,45,37,46,36/E:(41,42)/F:30,31,9,2,10,1,12,13,11,14,3,32,8,5,6,4,15,17,18,26,20,19,24,22,23,21,25,16,7,27,28,29,33,44,35,42,40,41,39,43,38,34,45,37,46,36/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s5;s9;;;s12;s11;s4s11;s7;s10s15;s12s17;;s13;s16;s19;s21;s22;s23;s24;s19;s25;s14s18s20;s8;s29;s26;s8s19;d7;d8;s16s28;s26s27;s7;s21;s22;s23;s24;s25;s32;s6s28;s20s27;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s38;s39;s40;s41;s42;s43;s44;/rC:-1.5444,4.3868,0;-.8976,3.6168,0;.4381,4.7253,0;-1.1898,5.3278,0;-.1988,5.4983,0;.0936,3.786,0;-2.5903,1.1954,0;-8.2475,8.3431,0;.1471,6.4366,0;-.4936,7.2109,0;-2.8271,5.9216,0;-2.4164,9.5371,0;-3.4123,9.3683,0;-3.4718,6.7018,0;-1.835,6.0955,0;-.8675,1.5027,0;-1.4842,7.0428,0;-2.1251,7.8178,0;-6.67,6.5199,0;-3.7695,8.4206,0;-.8675,.4975,0;-7.6552,6.3485,0;;-8.0048,5.4115,0;.8675,.4975,0;-7.3626,4.6382,0;-6.0278,5.7466,0;.8675,1.5027,0;-3.1209,7.6491,0;-8.5865,9.2839,0;-2.7762,8.5878,0;-6.779,2.9884,0;-7.2632,8.1663,0;-3.2346,1.9602,0;-8.8927,7.5791,0;0,2.0104,0;-6.3709,4.8018,0;-2.9305,.2551,0;-1.4629,-1.1481,0;-9.3767,6.6629,0;1.1236,-1.3417,0;-9.1378,4.0779,0;2.5912,.7997,0;-6.4456,2.0456,0;1.2132,2.441,0;-4.8987,7.0836,0;-2.0372,4.3026,0;-1.0698,3.1473,0;.931,4.8093,0;.4708,6.8177,0;.5789,6.1844,0;-.6615,7.6818,0;-.0589,7.4579,0;-2.6576,5.4512,0;-3.2615,5.6739,0;-2.4999,10.0301,0;-1.9234,9.6206,0;-3.9038,9.46,0;-3.4081,9.8683,0;-3.7958,6.321,0;-3.9032,6.9545,0;-1.3423,6.1812,0;-1.0404,1.9719,0;-1.9772,6.9591,0;-1.6705,8.0259,0;-6.2359,6.7681,0;-4.2007,8.6737,0;-1.36,.5838,0;-7.6531,6.8485,0;-.321,-.3833,0;-8.436,5.6646,0;1.0376,.0273,0;-7.7974,4.3913,0;-5.5951,5.4961,0;1.3597,1.4149,0;-8.1161,9.4534,0;-9.0569,9.1144,0;-8.756,9.7543,0;-3.2455,8.7601,0;-2.3068,8.4154,0;-2.6038,9.0571,0;-6.3077,3.1551,0;-7.2504,2.8216,0;-6.9406,8.5483,0;-3.4227,.1673,0;-1.9551,-1.2359,0;-9.7004,6.2818,0;.9521,-1.8113,0;-9.6297,4.1677,0;2.9122,.4164,0;-5.954,1.9543,0;

Duplicates ChEBI16129_s0;ChEBI73201;ChEBI182943_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16129_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16129_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16129_s0.sdf

Formula	C₃₂H₄₅NO₁₃
MW	651.71
InChIKey	BHYDXVJSMVVTCR-XKHVBMHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.08
logP	-0.4665
PSA	224.7
MR	157.596
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-551.16584
PM7_Total_Energy_ev	-8563.92988
PM7_Electronic_Energy_ev	-89156.20443
PM7_Dipole_Debye	6.67009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.227
PM7_COSMO_Area_square_ang	592.42
PM7_COSMO_Volue_cubic_ang	745.89
PM7_Electron_Affinity_ev	0.227
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.751
PM7_Global_Hardness_ev	4.3755
PM7_Global_Softness_ev	0.22854530910753057
PM7_Chemical_Potential_ev	-4.6025
PM7_Electronigativity_ev	4.6025
PM7_Back_Donation_Energy_ev	-1.093875
PM7_Electrophilicity_ev	2.420638355616501
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[[(8~{R},9~{S},13~{S},14~{S},17~{R})-17-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC5C(C(C(C(O5)CO)O)O)NC(=O)C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
InChI	1/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/f/h33,41H
InChI_3D	1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/t17-,18-,19+,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32+/m1/s1
AuxInfo	1/1/N:30,31,9,2,10,1,12,13,11,14,3,32,8,5,6,4,15,17,18,26,20,19,24,22,23,21,25,16,7,27,28,29,33,44,35,42,40,41,39,43,34,38,45,37,46,36/E:(41,42)/F:30,31,9,2,10,1,12,13,11,14,3,32,8,5,6,4,15,17,18,26,20,19,24,22,23,21,25,16,7,27,28,29,33,44,35,42,40,41,39,43,38,34,45,37,46,36/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s5;s9;;;s12;s11;s4s11;s7;s10s15;s12s17;;s13;s16;s19;s21;s22;s23;s24;s19;s25;s14s18s20;s8;s29;s26;s8s19;d7;d8;s16s28;s26s27;s7;s21;s22;s23;s24;s25;s32;s6s28;s20s27;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s38;s39;s40;s41;s42;s43;s44;/rC:-1.5444,4.3868,0;-.8976,3.6168,0;.4381,4.7253,0;-1.1898,5.3278,0;-.1988,5.4983,0;.0936,3.786,0;-2.5903,1.1954,0;-8.2475,8.3431,0;.1471,6.4366,0;-.4936,7.2109,0;-2.8271,5.9216,0;-2.4164,9.5371,0;-3.4123,9.3683,0;-3.4718,6.7018,0;-1.835,6.0955,0;-.8675,1.5027,0;-1.4842,7.0428,0;-2.1251,7.8178,0;-6.67,6.5199,0;-3.7695,8.4206,0;-.8675,.4975,0;-7.6552,6.3485,0;;-8.0048,5.4115,0;.8675,.4975,0;-7.3626,4.6382,0;-6.0278,5.7466,0;.8675,1.5027,0;-3.1209,7.6491,0;-8.5865,9.2839,0;-2.7762,8.5878,0;-6.779,2.9884,0;-7.2632,8.1663,0;-3.2346,1.9602,0;-8.8927,7.5791,0;0,2.0104,0;-6.3709,4.8018,0;-2.9305,.2551,0;-1.4629,-1.1481,0;-9.3767,6.6629,0;1.1236,-1.3417,0;-9.1378,4.0779,0;2.5912,.7997,0;-6.4456,2.0456,0;1.2132,2.441,0;-4.8987,7.0836,0;-2.0372,4.3026,0;-1.0698,3.1473,0;.931,4.8093,0;.4708,6.8177,0;.5789,6.1844,0;-.6615,7.6818,0;-.0589,7.4579,0;-2.6576,5.4512,0;-3.2615,5.6739,0;-2.4999,10.0301,0;-1.9234,9.6206,0;-3.9038,9.46,0;-3.4081,9.8683,0;-3.7958,6.321,0;-3.9032,6.9545,0;-1.3423,6.1812,0;-1.0404,1.9719,0;-1.9772,6.9591,0;-1.6705,8.0259,0;-6.2359,6.7681,0;-4.2007,8.6737,0;-1.36,.5838,0;-7.6531,6.8485,0;-.321,-.3833,0;-8.436,5.6646,0;1.0376,.0273,0;-7.7974,4.3913,0;-5.5951,5.4961,0;1.3597,1.4149,0;-8.1161,9.4534,0;-9.0569,9.1144,0;-8.756,9.7543,0;-3.2455,8.7601,0;-2.3068,8.4154,0;-2.6038,9.0571,0;-6.3077,3.1551,0;-7.2504,2.8216,0;-6.9406,8.5483,0;-3.4227,.1673,0;-1.9551,-1.2359,0;-9.7004,6.2818,0;.9521,-1.8113,0;-9.6297,4.1677,0;2.9122,.4164,0;-5.954,1.9543,0;
Duplicates	ChEBI16129_s0;ChEBI73201;ChEBI182943_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16129_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16129_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16129_s0.sdf