CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8596_p7 (3850)

Formula C₂₇H₄₄NO₉

MW 526.65

InChIKey CKJAABZFXLMMCS-VVOLEMFANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 7

Number_Bonds 87

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 17

ONatoms 10

HB_Donor 9

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP -1.85

logP -1.6912

PSA 175.51

MR 135.15

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.02416

PM7_Total_Energy_ev -6749.5299

PM7_Electronic_Energy_ev -76383.97908

PM7_Dipole_Debye 18.49752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.737

PM7_LUMO_Energy_ev -3.237

PM7_COSMO_Area_square_ang 435.38

PM7_COSMO_Volue_cubic_ang 605.64

PM7_Electron_Affinity_ev 3.237

PM7_Ionization_Energy_ev 11.737

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -7.487

PM7_Electronigativity_ev 7.487

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 6.594725764705882

OPENEYE_Name (1~{S},2~{S},4~{S},6~{S},9~{S},10~{S},11~{R},12~{R},13~{S},14~{S},15~{S},16~{S},17~{R},18~{R},19~{S},22~{S},23~{S},25~{R})-6,10,19-trimethyl-24-oxa-4-azoniaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosane-10,12,13,14,16,17,22,23-octol

SMILES C1CC2C(C3C(C[NH+]2CC1C)C4CC56C(C4(C(C3O)O)O)C(C(C7C5(CCC(C7(O6)O)O)C)O)O)(C)O

Canonical_SMILES C[C@H]1CC[C@@H]2[N@@H+](C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2[C@H](O)[C@@H]([C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O)O)O

InChI 1/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/p+1/fC27H44NO9/h28H/q+1

InChI_3D 1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/p+1/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,7,6,13,9,8,14,15,10,16,17,18,11,12,19,20,23,21,22,24,28,30,31,32,33,34,36,35,37,29/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s5;s6s8;s9;;;s1s7;s2;s3;s10;s11;s12s17;s16;s4s11;s5s12s20;s8s12s19;s10s14;s11s15;s13;s20;s23;s6s7s14;s21s24;s15;s16;s17;s18;s19;s22;s23;s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s32;s33;s34;s35;s36;s37;s28;/rC:;-.5,-.866,0;5.1143,-6.3014,0;4.3052,-5.7136,0;2.4781,-4.538,0;1.5,-2.5981,0;1.5,-.866,0;1.5,-4.3301,0;1,-3.4641,0;0,-3.4641,0;3.2872,-7.1149,0;1.6691,-5.9393,0;1,0,0;0,-1.7321,0;5.0097,-7.2959,0;-.5,-4.3301,0;2.3736,-7.5216,0;1.5646,-6.9338,0;0,-5.1962,0;3.3917,-6.1203,0;2.5827,-5.5326,0;1,-5.1962,0;-.5,-2.5981,0;4.0962,-7.7027,0;.6961,1.7234,0;3.3917,-4.3703,0;-1.8406,-3.723,0;1,-1.7321,0;3.7872,-8.6537,0;6.7555,-7.1738,0;-1.8406,-5.455,0;2.9328,-8.3506,0;.7975,-8.5067,0;.3039,-6.9196,0;.5933,-6.1097,0;-1.8406,-1.4732,0;5.3967,-8.8736,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;5.3334,-5.852,0;5.5949,-6.4392,0;4.0256,-5.2991,0;4.6649,-5.3663,0;2.5304,-4.0408,0;2.9781,-4.538,0;1.883,-2.2767,0;1.883,-2.9195,0;1.883,-.5446,0;1.883,-1.1874,0;1.7939,-3.9256,0;.75,-3.0311,0;.25,-3.8971,0;2.9156,-6.7803,0;1.7731,-5.4502,0;1.4698,.171,0;.25,-1.299,0;5.1307,-7.7811,0;-.883,-4.0087,0;2.0139,-7.8689,0;1.084,-6.796,0;-.4698,-5.3672,0;.2037,1.6366,0;1.1885,1.8102,0;.6093,2.2158,0;2.8917,-4.3703,0;3.8917,-4.3703,0;3.3917,-3.8703,0;-1.5192,-4.106,0;-2.162,-3.3399,0;-2.2236,-4.0443,0;7.0351,-7.5884,0;-2.3104,-5.284,0;2.7136,-8.8,0;.2987,-8.5416,0;-.0791,-7.241,0;.8872,-6.5142,0;-2.3104,-1.6442,0;5.2927,-9.3627,0;.75,-2.1651,0;

Duplicates ChEBI8596_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8596_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8596_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8596_p7.sdf

Formula	C₂₇H₄₄NO₉
MW	526.65
InChIKey	CKJAABZFXLMMCS-VVOLEMFANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	7
Number_Bonds	87
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	17
ONatoms	10
HB_Donor	9
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	-1.85
logP	-1.6912
PSA	175.51
MR	135.15
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.02416
PM7_Total_Energy_ev	-6749.5299
PM7_Electronic_Energy_ev	-76383.97908
PM7_Dipole_Debye	18.49752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.737
PM7_LUMO_Energy_ev	-3.237
PM7_COSMO_Area_square_ang	435.38
PM7_COSMO_Volue_cubic_ang	605.64
PM7_Electron_Affinity_ev	3.237
PM7_Ionization_Energy_ev	11.737
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-7.487
PM7_Electronigativity_ev	7.487
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	6.594725764705882
OPENEYE_Name	(1~{S},2~{S},4~{S},6~{S},9~{S},10~{S},11~{R},12~{R},13~{S},14~{S},15~{S},16~{S},17~{R},18~{R},19~{S},22~{S},23~{S},25~{R})-6,10,19-trimethyl-24-oxa-4-azoniaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosane-10,12,13,14,16,17,22,23-octol
SMILES	C1CC2C(C3C(C[NH+]2CC1C)C4CC56C(C4(C(C3O)O)O)C(C(C7C5(CCC(C7(O6)O)O)C)O)O)(C)O
Canonical_SMILES	C[C@H]1CC[C@@H]2[N@@H+](C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2[C@H](O)[C@@H]([C@H]2[C@]3(C)CC[C@@H]([C@]2(O1)O)O)O)O)O
InChI	1/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/p+1/fC27H44NO9/h28H/q+1
InChI_3D	1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/p+1/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,7,6,13,9,8,14,15,10,16,17,18,11,12,19,20,23,21,22,24,28,30,31,32,33,34,36,35,37,29/F:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s5;s6s8;s9;;;s1s7;s2;s3;s10;s11;s12s17;s16;s4s11;s5s12s20;s8s12s19;s10s14;s11s15;s13;s20;s23;s6s7s14;s21s24;s15;s16;s17;s18;s19;s22;s23;s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;s32;s33;s34;s35;s36;s37;s28;/rC:;-.5,-.866,0;5.1143,-6.3014,0;4.3052,-5.7136,0;2.4781,-4.538,0;1.5,-2.5981,0;1.5,-.866,0;1.5,-4.3301,0;1,-3.4641,0;0,-3.4641,0;3.2872,-7.1149,0;1.6691,-5.9393,0;1,0,0;0,-1.7321,0;5.0097,-7.2959,0;-.5,-4.3301,0;2.3736,-7.5216,0;1.5646,-6.9338,0;0,-5.1962,0;3.3917,-6.1203,0;2.5827,-5.5326,0;1,-5.1962,0;-.5,-2.5981,0;4.0962,-7.7027,0;.6961,1.7234,0;3.3917,-4.3703,0;-1.8406,-3.723,0;1,-1.7321,0;3.7872,-8.6537,0;6.7555,-7.1738,0;-1.8406,-5.455,0;2.9328,-8.3506,0;.7975,-8.5067,0;.3039,-6.9196,0;.5933,-6.1097,0;-1.8406,-1.4732,0;5.3967,-8.8736,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;5.3334,-5.852,0;5.5949,-6.4392,0;4.0256,-5.2991,0;4.6649,-5.3663,0;2.5304,-4.0408,0;2.9781,-4.538,0;1.883,-2.2767,0;1.883,-2.9195,0;1.883,-.5446,0;1.883,-1.1874,0;1.7939,-3.9256,0;.75,-3.0311,0;.25,-3.8971,0;2.9156,-6.7803,0;1.7731,-5.4502,0;1.4698,.171,0;.25,-1.299,0;5.1307,-7.7811,0;-.883,-4.0087,0;2.0139,-7.8689,0;1.084,-6.796,0;-.4698,-5.3672,0;.2037,1.6366,0;1.1885,1.8102,0;.6093,2.2158,0;2.8917,-4.3703,0;3.8917,-4.3703,0;3.3917,-3.8703,0;-1.5192,-4.106,0;-2.162,-3.3399,0;-2.2236,-4.0443,0;7.0351,-7.5884,0;-2.3104,-5.284,0;2.7136,-8.8,0;.2987,-8.5416,0;-.0791,-7.241,0;.8872,-6.5142,0;-2.3104,-1.6442,0;5.2927,-9.3627,0;.75,-2.1651,0;
Duplicates	ChEBI8596_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8596_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8596_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8596_p7.sdf