CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8595_p7 (3848)

Formula C₄₁H₆₄NO₁₅

MW 810.95

InChIKey BFLXOMFFVWQPAZ-GPFDJTNGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 121

Number_Heavy_Atoms 57

Number_Rings 7

Number_Bonds 127

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 16

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.61

logP 0.7301

PSA 240.25

MR 205.303

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -593.5082

PM7_Total_Energy_ev -10512.96156

PM7_Electronic_Energy_ev -147473.87146

PM7_Dipole_Debye 23.1823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.961

PM7_LUMO_Energy_ev -3.117

PM7_COSMO_Area_square_ang 645.5

PM7_COSMO_Volue_cubic_ang 962.87

PM7_Electron_Affinity_ev 3.117

PM7_Ionization_Energy_ev 11.961

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -7.539

PM7_Electronigativity_ev 7.539

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 6.426562754409769

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})-16,17-diacetoxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2~{R})-2-methylbutanoyl]oxy-24-oxa-4-azoniaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl] (2~{S},3~{R})-2,3-dihydroxy-2-methyl-butanoate

SMILES C(=O)(C)OC1C2C3(CCC(C2(OC34CC5C6C[NH+]7CC(CCC7C(C6C(C(C5(C4C1OC(=O)C)O)OC(=O)C(C)CC)O)(C)O)C)O)OC(=O)C(C)(C(C)O)O)C

Canonical_SMILES CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@]([C@H](O)C)(O)C)C)C[N@H+]1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C

InChI 1/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/p+1/fC41H64NO15/h42H/q+1

InChI_3D 1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/p+1/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1

AuxInfo 1/1/N:34,31,35,36,29,30,32,37,33,38,5,6,7,8,9,11,10,17,39,40,1,2,13,12,18,19,14,20,21,22,15,16,23,3,4,24,41,27,25,26,28,42,52,43,44,48,45,46,53,50,49,51,54,55,57,56,47/F:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;;s9;s10s12;s13;;;s5s11;s6;s7;s14;s15;s16s21;s20;s8s15;s9s16s24;s12s16s23;s14s18;s15s19;s1;s2;s17;s24;s27;;;;;s34;s3s35s38;s36;s4s37s40;s10s11s18;d1;d2;d3;d4;s25s28;s20;s26;s27;s28;s40;s41;s1s21;s2s22;s3s23;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;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;s39;s40;s48;s49;s50;s51;s52;s53;s42;/rC:;-3.771,3.9729,0;-2.834,4.8703,0;-5.8333,3.3177,0;3.989,5.4718,0;3.0493,5.8138,0;-4.3191,1.8921,0;-4.1454,.9073,0;-.0498,2.2433,0;1.6908,3.5435,0;3.3966,3.8442,0;-.0149,3.2427,0;.7512,3.8855,0;.5775,4.8703,0;-2.4397,1.208,0;-1.5702,2.7967,0;4.1626,4.487,0;2.2832,5.1711,0;-3.553,2.5349,0;-.3622,5.2123,0;-1.5,.866,0;-2.5678,2.7269,0;-1.1282,4.5695,0;-3.2057,.5653,0;-1.0111,1.9677,0;-.9546,3.5847,0;1.3435,5.5131,0;-2.6133,2.1929,0;-.5,-.866,0;-4.7323,4.2485,0;5.8071,5.0856,0;-4.4214,-.6936,0;.003,6.638,0;-4.6299,6.2024,0;-2.4867,6.8399,0;-8.1314,5.2461,0;-7.2421,3.1945,0;-3.6451,6.0287,0;-2.6603,5.8551,0;-7.3654,4.6033,0;-6.5993,3.9605,0;2.4569,4.1863,0;1,0,0;-3.0517,4.6675,0;-3.7737,4.5283,0;-6.007,2.3329,0;-1.7304,2.6623,0;-1.1282,5.8551,0;-1.9249,3.8266,0;2.2185,7.0286,0;-2.7354,3.9386,0;-8.0082,3.8373,0;-5.9566,4.7266,0;-.5,.866,0;-3.5291,3.0026,0;-2.0679,4.2275,0;-4.8936,3.6598,0;4.0758,5.9642,0;4.489,5.4718,0;2.6663,6.1352,0;3.2993,6.2469,0;-4.7889,1.7211,0;-4.5691,2.3251,0;-4.2323,.4149,0;-4.6454,.9073,0;.449,2.2782,0;.037,1.7509,0;2.0739,3.2221,0;1.4408,3.1105,0;3.7796,3.5228,0;3.1466,3.4112,0;-.1017,3.7351,0;1.1342,4.2069,0;.1945,4.5489,0;-2.4048,.7093,0;-1.0706,2.7793,0;4.4126,4.054,0;2.7531,5,0;-3.303,2.9679,0;-.1122,5.6453,0;-1.4132,1.3584,0;-2.5155,3.2242,0;-1.3782,5.0025,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.8701,3.7679,0;-4.5944,4.7291,0;-5.2129,4.3863,0;5.6361,5.5554,0;5.9781,4.6157,0;6.2769,5.2566,0;-4.0617,-1.0409,0;-4.7811,-.3463,0;-4.7687,-1.0533,0;-.3184,6.2549,0;.3244,7.021,0;-.3801,6.9594,0;-4.5431,6.6948,0;-4.7168,5.71,0;-5.1223,6.2892,0;-2.9791,6.9267,0;-1.9943,6.7531,0;-2.3999,7.3323,0;-7.81,5.6291,0;-8.4528,4.8631,0;-8.5145,5.5675,0;-6.8591,2.8731,0;-7.6252,3.5159,0;-7.5635,2.8115,0;-3.732,5.5363,0;-3.5583,6.5212,0;-2.1679,5.7683,0;-7.044,4.9863,0;-1.0414,6.3475,0;-2.0627,4.3073,0;1.9685,7.4616,0;-2.3209,4.2182,0;-8.5006,3.9241,0;-6.1276,5.1964,0;1.987,4.3573,0;

Duplicates ChEBI8595_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8595_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8595_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8595_p7.sdf

Formula	C₄₁H₆₄NO₁₅
MW	810.95
InChIKey	BFLXOMFFVWQPAZ-GPFDJTNGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	121
Number_Heavy_Atoms	57
Number_Rings	7
Number_Bonds	127
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	16
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.61
logP	0.7301
PSA	240.25
MR	205.303
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-593.5082
PM7_Total_Energy_ev	-10512.96156
PM7_Electronic_Energy_ev	-147473.87146
PM7_Dipole_Debye	23.1823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.961
PM7_LUMO_Energy_ev	-3.117
PM7_COSMO_Area_square_ang	645.5
PM7_COSMO_Volue_cubic_ang	962.87
PM7_Electron_Affinity_ev	3.117
PM7_Ionization_Energy_ev	11.961
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-7.539
PM7_Electronigativity_ev	7.539
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	6.426562754409769
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})-16,17-diacetoxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2~{R})-2-methylbutanoyl]oxy-24-oxa-4-azoniaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl] (2~{S},3~{R})-2,3-dihydroxy-2-methyl-butanoate
SMILES	C(=O)(C)OC1C2C3(CCC(C2(OC34CC5C6C[NH+]7CC(CCC7C(C6C(C(C5(C4C1OC(=O)C)O)OC(=O)C(C)CC)O)(C)O)C)O)OC(=O)C(C)(C(C)O)O)C
Canonical_SMILES	CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@]([C@H](O)C)(O)C)C)C[N@H+]1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C
InChI	1/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/p+1/fC41H64NO15/h42H/q+1
InChI_3D	1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/p+1/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41+/m0/s1
AuxInfo	1/1/N:34,31,35,36,29,30,32,37,33,38,5,6,7,8,9,11,10,17,39,40,1,2,13,12,18,19,14,20,21,22,15,16,23,3,4,24,41,27,25,26,28,42,52,43,44,48,45,46,53,50,49,51,54,55,57,56,47/F:m/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;;;;s9;s10s12;s13;;;s5s11;s6;s7;s14;s15;s16s21;s20;s8s15;s9s16s24;s12s16s23;s14s18;s15s19;s1;s2;s17;s24;s27;;;;;s34;s3s35s38;s36;s4s37s40;s10s11s18;d1;d2;d3;d4;s25s28;s20;s26;s27;s28;s40;s41;s1s21;s2s22;s3s23;s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s29;s29;s29;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;s39;s40;s48;s49;s50;s51;s52;s53;s42;/rC:;-3.771,3.9729,0;-2.834,4.8703,0;-5.8333,3.3177,0;3.989,5.4718,0;3.0493,5.8138,0;-4.3191,1.8921,0;-4.1454,.9073,0;-.0498,2.2433,0;1.6908,3.5435,0;3.3966,3.8442,0;-.0149,3.2427,0;.7512,3.8855,0;.5775,4.8703,0;-2.4397,1.208,0;-1.5702,2.7967,0;4.1626,4.487,0;2.2832,5.1711,0;-3.553,2.5349,0;-.3622,5.2123,0;-1.5,.866,0;-2.5678,2.7269,0;-1.1282,4.5695,0;-3.2057,.5653,0;-1.0111,1.9677,0;-.9546,3.5847,0;1.3435,5.5131,0;-2.6133,2.1929,0;-.5,-.866,0;-4.7323,4.2485,0;5.8071,5.0856,0;-4.4214,-.6936,0;.003,6.638,0;-4.6299,6.2024,0;-2.4867,6.8399,0;-8.1314,5.2461,0;-7.2421,3.1945,0;-3.6451,6.0287,0;-2.6603,5.8551,0;-7.3654,4.6033,0;-6.5993,3.9605,0;2.4569,4.1863,0;1,0,0;-3.0517,4.6675,0;-3.7737,4.5283,0;-6.007,2.3329,0;-1.7304,2.6623,0;-1.1282,5.8551,0;-1.9249,3.8266,0;2.2185,7.0286,0;-2.7354,3.9386,0;-8.0082,3.8373,0;-5.9566,4.7266,0;-.5,.866,0;-3.5291,3.0026,0;-2.0679,4.2275,0;-4.8936,3.6598,0;4.0758,5.9642,0;4.489,5.4718,0;2.6663,6.1352,0;3.2993,6.2469,0;-4.7889,1.7211,0;-4.5691,2.3251,0;-4.2323,.4149,0;-4.6454,.9073,0;.449,2.2782,0;.037,1.7509,0;2.0739,3.2221,0;1.4408,3.1105,0;3.7796,3.5228,0;3.1466,3.4112,0;-.1017,3.7351,0;1.1342,4.2069,0;.1945,4.5489,0;-2.4048,.7093,0;-1.0706,2.7793,0;4.4126,4.054,0;2.7531,5,0;-3.303,2.9679,0;-.1122,5.6453,0;-1.4132,1.3584,0;-2.5155,3.2242,0;-1.3782,5.0025,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.8701,3.7679,0;-4.5944,4.7291,0;-5.2129,4.3863,0;5.6361,5.5554,0;5.9781,4.6157,0;6.2769,5.2566,0;-4.0617,-1.0409,0;-4.7811,-.3463,0;-4.7687,-1.0533,0;-.3184,6.2549,0;.3244,7.021,0;-.3801,6.9594,0;-4.5431,6.6948,0;-4.7168,5.71,0;-5.1223,6.2892,0;-2.9791,6.9267,0;-1.9943,6.7531,0;-2.3999,7.3323,0;-7.81,5.6291,0;-8.4528,4.8631,0;-8.5145,5.5675,0;-6.8591,2.8731,0;-7.6252,3.5159,0;-7.5635,2.8115,0;-3.732,5.5363,0;-3.5583,6.5212,0;-2.1679,5.7683,0;-7.044,4.9863,0;-1.0414,6.3475,0;-2.0627,4.3073,0;1.9685,7.4616,0;-2.3209,4.2182,0;-8.5006,3.9241,0;-6.1276,5.1964,0;1.987,4.3573,0;
Duplicates	ChEBI8595_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8595_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8595_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8595_p7.sdf