CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184091_p7 (98834)

Formula C₃₃H₅₀NO₈

MW 588.76

InChIKey HYDDDNUKNMMWBD-SGECUXNGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 98

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.8

logP 2.5481

PSA 142.29

MR 160.559

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.62383

PM7_Total_Energy_ev -7270.81179

PM7_Electronic_Energy_ev -78052.25415

PM7_Dipole_Debye 38.48693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.859

PM7_LUMO_Energy_ev -3.649

PM7_COSMO_Area_square_ang 566.5

PM7_COSMO_Volue_cubic_ang 724.14

PM7_Electron_Affinity_ev 3.649

PM7_Ionization_Energy_ev 10.859

PM7_Energy_Gap_ev 7.21

PM7_Global_Hardness_ev 3.605

PM7_Global_Softness_ev 0.27739251040221913

PM7_Chemical_Potential_ev -7.254

PM7_Electronigativity_ev 7.254

PM7_Back_Donation_Energy_ev -0.90125

PM7_Electrophilicity_ev 7.2982685159500695

OPENEYE_Name (3~{S},3'~{R},3'~{a}~{S},6'~{S},6~{a}~{S},6~{b}~{S},7'~{a}~{R},9~{R},11~{a}~{S},11~{b}~{R})-3',6',10,11~{b}-tetramethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[1,2,3,4,6,6~{a},6~{b},7,8,11~{a}-decahydrobenzo[a]fluorene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridin-4-ium]-11-one

SMILES C1=C2CC(CCC2(C3C(=O)C4=C(C5(CCC4C3C1)C(C6C(O5)CC(C[NH2+]6)C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C(=O)C3=C(C)[C@]5(CC[C@@H]43)O[C@H]3[C@H]([C@H]5C)[NH2+]C[C@H](C3)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/p+1/fC33H50NO8/h34H/q+1

InChI_3D 1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/p+1/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1

AuxInfo 1/1/N:30,29,31,32,1,6,9,8,10,11,12,7,13,33,17,4,18,3,21,14,16,20,25,2,15,19,23,5,22,24,26,27,28,34,41,39,35,38,40,42,37,36/F:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;;;s9;s8;;;s2s8;s5;s6s14s15;s12s13;;s18;s12s19;s7s9;;s22;s22;s23;s24;s3s10s15;s4s11s18;s4;s17;s18;s27;s25;s13s19;d5;s20s28;s25s26;s22;s23;s24;s33;s21s26;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s38;s39;s40;s41;s34;/rC:-.7476,4.6755,0;.3251,7.8056,0;.2365,4.4979,0;.3988,8.8029,0;1.0169,7.0836,0;-1.0859,5.6165,0;.5748,3.5569,0;-1.4023,7.9333,0;2.2047,4.1429,0;1.8664,5.0839,0;-1.3286,8.9305,0;.7464,11.69,0;-.6857,12.6642,0;-.5754,7.3708,0;.544,6.2025,0;-.4402,6.38,0;.3116,12.5905,0;-1.1916,10.0112,0;-.8133,10.9369,0;.184,10.8632,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8823,5.2614,0;-.4281,9.3654,0;1.9747,9.5639,0;1.9957,13.0663,0;-2.7335,10.8388,0;2.0124,6.5976,0;-1.2132,2.441,0;-1.2482,11.8374,0;2.0077,7.2188,0;.4221,9.8919,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;1.2132,2.441,0;-1.0705,4.2937,0;-1.4058,6.0008,0;-1.5199,5.3682,0;.0821,3.472,0;.5728,3.0569,0;-1.8869,8.0561,0;-1.6074,7.4773,0;2.5246,3.7586,0;2.6387,4.3912,0;2.3591,5.1688,0;1.8684,5.5839,0;-1.4645,9.4117,0;-1.826,8.8802,0;1.1047,11.3413,0;1.1521,11.9823,0;-.5628,13.1489,0;-1.1417,12.8694,0;-.5386,7.8694,0;.2211,5.8207,0;-.9202,6.5197,0;.2613,13.088,0;-1.4728,9.5977,0;-.5321,11.3503,0;.676,10.7744,0;1.991,3.1277,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.1921,9.1136,0;1.7572,10.0141,0;2.4249,9.7813,0;2.1316,12.5851,0;1.8597,13.5474,0;2.4768,13.2022,0;-2.497,11.2794,0;-2.97,10.3983,0;-3.174,11.0753,0;1.6307,6.9205,0;2.3942,6.2747,0;2.3353,6.9793,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.6065,12.1861,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;-1.6538,11.5451,0;

Duplicates ChEBI184091_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184091_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184091_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184091_p7.sdf

Formula	C₃₃H₅₀NO₈
MW	588.76
InChIKey	HYDDDNUKNMMWBD-SGECUXNGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	98
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.8
logP	2.5481
PSA	142.29
MR	160.559
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.62383
PM7_Total_Energy_ev	-7270.81179
PM7_Electronic_Energy_ev	-78052.25415
PM7_Dipole_Debye	38.48693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.859
PM7_LUMO_Energy_ev	-3.649
PM7_COSMO_Area_square_ang	566.5
PM7_COSMO_Volue_cubic_ang	724.14
PM7_Electron_Affinity_ev	3.649
PM7_Ionization_Energy_ev	10.859
PM7_Energy_Gap_ev	7.21
PM7_Global_Hardness_ev	3.605
PM7_Global_Softness_ev	0.27739251040221913
PM7_Chemical_Potential_ev	-7.254
PM7_Electronigativity_ev	7.254
PM7_Back_Donation_Energy_ev	-0.90125
PM7_Electrophilicity_ev	7.2982685159500695
OPENEYE_Name	(3~{S},3'~{R},3'~{a}~{S},6'~{S},6~{a}~{S},6~{b}~{S},7'~{a}~{R},9~{R},11~{a}~{S},11~{b}~{R})-3',6',10,11~{b}-tetramethyl-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[1,2,3,4,6,6~{a},6~{b},7,8,11~{a}-decahydrobenzo[a]fluorene-9,2'-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-furo[3,2-b]pyridin-4-ium]-11-one
SMILES	C1=C2CC(CCC2(C3C(=O)C4=C(C5(CCC4C3C1)C(C6C(O5)CC(C[NH2+]6)C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C(=O)C3=C(C)[C@]5(CC[C@@H]43)O[C@H]3[C@H]([C@H]5C)[NH2+]C[C@H](C3)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/p+1/fC33H50NO8/h34H/q+1
InChI_3D	1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/p+1/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1
AuxInfo	1/1/N:30,29,31,32,1,6,9,8,10,11,12,7,13,33,17,4,18,3,21,14,16,20,25,2,15,19,23,5,22,24,26,27,28,34,41,39,35,38,40,42,37,36/F:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;;;s9;s8;;;s2s8;s5;s6s14s15;s12s13;;s18;s12s19;s7s9;;s22;s22;s23;s24;s3s10s15;s4s11s18;s4;s17;s18;s27;s25;s13s19;d5;s20s28;s25s26;s22;s23;s24;s33;s21s26;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s38;s39;s40;s41;s34;/rC:-.7476,4.6755,0;.3251,7.8056,0;.2365,4.4979,0;.3988,8.8029,0;1.0169,7.0836,0;-1.0859,5.6165,0;.5748,3.5569,0;-1.4023,7.9333,0;2.2047,4.1429,0;1.8664,5.0839,0;-1.3286,8.9305,0;.7464,11.69,0;-.6857,12.6642,0;-.5754,7.3708,0;.544,6.2025,0;-.4402,6.38,0;.3116,12.5905,0;-1.1916,10.0112,0;-.8133,10.9369,0;.184,10.8632,0;1.5589,3.3794,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8823,5.2614,0;-.4281,9.3654,0;1.9747,9.5639,0;1.9957,13.0663,0;-2.7335,10.8388,0;2.0124,6.5976,0;-1.2132,2.441,0;-1.2482,11.8374,0;2.0077,7.2188,0;.4221,9.8919,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.5589,3.3794,0;1.2132,2.441,0;-1.0705,4.2937,0;-1.4058,6.0008,0;-1.5199,5.3682,0;.0821,3.472,0;.5728,3.0569,0;-1.8869,8.0561,0;-1.6074,7.4773,0;2.5246,3.7586,0;2.6387,4.3912,0;2.3591,5.1688,0;1.8684,5.5839,0;-1.4645,9.4117,0;-1.826,8.8802,0;1.1047,11.3413,0;1.1521,11.9823,0;-.5628,13.1489,0;-1.1417,12.8694,0;-.5386,7.8694,0;.2211,5.8207,0;-.9202,6.5197,0;.2613,13.088,0;-1.4728,9.5977,0;-.5321,11.3503,0;.676,10.7744,0;1.991,3.1277,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.1921,9.1136,0;1.7572,10.0141,0;2.4249,9.7813,0;2.1316,12.5851,0;1.8597,13.5474,0;2.4768,13.2022,0;-2.497,11.2794,0;-2.97,10.3983,0;-3.174,11.0753,0;1.6307,6.9205,0;2.3942,6.2747,0;2.3353,6.9793,0;-1.6824,2.2682,0;-.744,2.6139,0;-1.6065,12.1861,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.0517,3.4643,0;-1.6538,11.5451,0;
Duplicates	ChEBI184091_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184091_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184091_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184091_p7.sdf