CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184321_s0 (99058)

Formula C₂₉H₂₃NO₁₉

MW 689.5

InChIKey OOWQTALUGSKLJV-KVOUBOHENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 49

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 20

HB_Donor 14

HB_Acceptor 17

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -7.85

logP -0.4989

PSA 373.07

MR 163.295

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -673.04267

PM7_Total_Energy_ev -9667.21171

PM7_Electronic_Energy_ev -100405.2922

PM7_Dipole_Debye 8.23868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.293

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 527.06

PM7_COSMO_Volue_cubic_ang 685

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 9.293

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -5.405

PM7_Electronigativity_ev 5.405

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.7569476594650206

OPENEYE_Name 2-[(~{Z})-[hydroxy-[3,4,8,9,10-pentahydroxy-6-oxo-2-[5,6,7-trihydroxy-1-oxo-3-[(1~{S},2~{S},3~{S})-1,2,3,4-tetrahydroxybutyl]isochromen-8-yl]benzo[c]chromen-1-yl]methylene]amino]acetic acid

SMILES c1c2c(c3c(c(c(c(c3oc2=O)O)O)c4c5c(c(c(c4O)O)O)cc(oc5=O)C(C(C(CO)O)O)O)C(=NCC(=O)O)O)c(c(c1O)O)O

Canonical_SMILES OC[C@@H]([C@@H]([C@@H](c1oc(=O)c2c(c1)c(O)c(c(c2c1c(O)c(O)c2c(c1/C(=N/CC(=O)O)/O)c1c(O)c(O)c(cc1c(=O)o2)O)O)O)O)O)O

InChI 1/C29H23NO19/c31-4-8(33)19(38)20(39)9-2-5-12(29(47)48-9)13(22(41)24(43)17(5)36)14-16(27(45)30-3-10(34)35)15-11-6(1-7(32)18(37)21(11)40)28(46)49-26(15)25(44)23(14)42/h1-2,8,19-20,31-33,36-44H,3-4H2,(H,30,45)(H,34,35)/f/h34,45H

InChI_3D 1S/C29H23NO19/c31-4-8(33)19(38)20(39)9-2-5-12(29(47)48-9)13(22(41)24(43)17(5)36)14-16(27(45)30-3-10(34)35)15-11-6(1-7(32)18(37)21(11)40)28(46)49-26(15)25(44)23(14)42/h1-2,8,19-20,31-33,36-44H,3-4H2,(H,30,45)(H,34,35)/t8-,19-,20+/m0/s1

AuxInfo 1/1/N:1,19,25,26,8,6,11,28,22,24,2,7,3,5,4,9,15,17,29,27,12,13,14,18,16,10,23,20,21,30,46,36,48,33,45,40,42,49,47,37,38,39,43,41,44,31,32,35,34/E:(34,35)/F:1,19,25,26,8,6,11,28,22,24,2,7,3,5,4,9,15,17,29,27,12,13,14,18,16,10,23,20,21,30,46,36,48,45,33,40,42,49,47,37,38,39,43,41,44,31,32,35,34/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;d1s2;d3;s7;d4s5;s4;s1;d2;s3;d5;d8;d10s14;d11s12;d13s15;s8;s6;s7;d19;s9;;s24;;s22;s26;s27s28;w23s25;d20;d21;d24;s10s20;s21s22;s11;s12;s13;s14;s15;s16;s17;s18;s23;s24;s26;s27;s28;s29;s1;s19;s25;s25;s26;s26;s27;s28;s29;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/rC:-.5031,.8809,0;-2.0212,.0035,0;-5.4282,-2.356,0;-3.0336,.0142,0;-4.5433,-.8462,0;-1.5126,.8788,0;-6.4352,-2.3551,0;-6.9428,-3.2246,0;-3.5356,-.8539,0;-3.5316,.888,0;;-1.5202,-.8698,0;-4.936,-3.2331,0;-5.0414,.0275,0;-6.4448,-4.0918,0;-4.5316,.8935,0;-.5086,-.8754,0;-5.4442,-4.1009,0;-7.9443,-3.2199,0;-2.0126,1.7601,0;-6.9287,-1.4806,0;-8.4456,-2.3474,0;-2.6669,-2.3731,0;-2.1778,-4.9732,0;-2.6741,-4.1051,0;-12.4456,-2.3333,0;-9.4456,-2.3438,0;-11.4456,-2.3368,0;-10.4456,-2.3403,0;-3.1705,-3.237,0;-1.509,2.624,0;-6.4233,-.6177,0;-2.6814,-5.8371,0;-3.0211,1.761,0;-7.9378,-1.4777,0;1,-.0037,0;-2.0238,-1.7337,0;-3.936,-3.2423,0;-6.0414,.0345,0;-6.9497,-4.955,0;-5.0255,1.763,0;-.0122,-1.7435,0;-4.9508,-4.9707,0;-1.6669,-2.3772,0;-1.1778,-4.9774,0;-13.4456,-2.3298,0;-9.4421,-1.3438,0;-11.442,-1.3368,0;-10.4491,-3.3403,0;-.2525,1.3136,0;-8.1958,-3.652,0;-3.1082,-4.3533,0;-2.2401,-3.8569,0;-12.4473,-2.8333,0;-12.4438,-1.8333,0;-9.4473,-2.8438,0;-11.4473,-2.8368,0;-10.4438,-1.8403,0;1.2516,.4284,0;-1.7756,-2.1678,0;-3.682,-2.8116,0;-6.2884,.4692,0;-7.4497,-4.9522,0;-5.5255,1.7665,0;.4878,-1.7455,0;-5.2041,-5.4018,0;-1.4187,-2.8113,0;-.9296,-5.4114,0;-13.6971,-2.7619,0;-9.0082,-1.0954,0;-11.8742,-1.0853,0;-10.017,-3.5918,0;

Duplicates ChEBI184321_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184321_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184321_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184321_s0.sdf

Formula	C₂₉H₂₃NO₁₉
MW	689.5
InChIKey	OOWQTALUGSKLJV-KVOUBOHENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	49
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	20
HB_Donor	14
HB_Acceptor	17
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-7.85
logP	-0.4989
PSA	373.07
MR	163.295
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-673.04267
PM7_Total_Energy_ev	-9667.21171
PM7_Electronic_Energy_ev	-100405.2922
PM7_Dipole_Debye	8.23868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.293
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	527.06
PM7_COSMO_Volue_cubic_ang	685
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	9.293
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-5.405
PM7_Electronigativity_ev	5.405
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.7569476594650206
OPENEYE_Name	2-[(~{Z})-[hydroxy-[3,4,8,9,10-pentahydroxy-6-oxo-2-[5,6,7-trihydroxy-1-oxo-3-[(1~{S},2~{S},3~{S})-1,2,3,4-tetrahydroxybutyl]isochromen-8-yl]benzo[c]chromen-1-yl]methylene]amino]acetic acid
SMILES	c1c2c(c3c(c(c(c(c3oc2=O)O)O)c4c5c(c(c(c4O)O)O)cc(oc5=O)C(C(C(CO)O)O)O)C(=NCC(=O)O)O)c(c(c1O)O)O
Canonical_SMILES	OC[C@@H]([C@@H]([C@@H](c1oc(=O)c2c(c1)c(O)c(c(c2c1c(O)c(O)c2c(c1/C(=N/CC(=O)O)/O)c1c(O)c(O)c(cc1c(=O)o2)O)O)O)O)O)O
InChI	1/C29H23NO19/c31-4-8(33)19(38)20(39)9-2-5-12(29(47)48-9)13(22(41)24(43)17(5)36)14-16(27(45)30-3-10(34)35)15-11-6(1-7(32)18(37)21(11)40)28(46)49-26(15)25(44)23(14)42/h1-2,8,19-20,31-33,36-44H,3-4H2,(H,30,45)(H,34,35)/f/h34,45H
InChI_3D	1S/C29H23NO19/c31-4-8(33)19(38)20(39)9-2-5-12(29(47)48-9)13(22(41)24(43)17(5)36)14-16(27(45)30-3-10(34)35)15-11-6(1-7(32)18(37)21(11)40)28(46)49-26(15)25(44)23(14)42/h1-2,8,19-20,31-33,36-44H,3-4H2,(H,30,45)(H,34,35)/t8-,19-,20+/m0/s1
AuxInfo	1/1/N:1,19,25,26,8,6,11,28,22,24,2,7,3,5,4,9,15,17,29,27,12,13,14,18,16,10,23,20,21,30,46,36,48,33,45,40,42,49,47,37,38,39,43,41,44,31,32,35,34/E:(34,35)/F:1,19,25,26,8,6,11,28,22,24,2,7,3,5,4,9,15,17,29,27,12,13,14,18,16,10,23,20,21,30,46,36,48,45,33,40,42,49,47,37,38,39,43,41,44,31,32,35,34/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;d1s2;d3;s7;d4s5;s4;s1;d2;s3;d5;d8;d10s14;d11s12;d13s15;s8;s6;s7;d19;s9;;s24;;s22;s26;s27s28;w23s25;d20;d21;d24;s10s20;s21s22;s11;s12;s13;s14;s15;s16;s17;s18;s23;s24;s26;s27;s28;s29;s1;s19;s25;s25;s26;s26;s27;s28;s29;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/rC:-.5031,.8809,0;-2.0212,.0035,0;-5.4282,-2.356,0;-3.0336,.0142,0;-4.5433,-.8462,0;-1.5126,.8788,0;-6.4352,-2.3551,0;-6.9428,-3.2246,0;-3.5356,-.8539,0;-3.5316,.888,0;;-1.5202,-.8698,0;-4.936,-3.2331,0;-5.0414,.0275,0;-6.4448,-4.0918,0;-4.5316,.8935,0;-.5086,-.8754,0;-5.4442,-4.1009,0;-7.9443,-3.2199,0;-2.0126,1.7601,0;-6.9287,-1.4806,0;-8.4456,-2.3474,0;-2.6669,-2.3731,0;-2.1778,-4.9732,0;-2.6741,-4.1051,0;-12.4456,-2.3333,0;-9.4456,-2.3438,0;-11.4456,-2.3368,0;-10.4456,-2.3403,0;-3.1705,-3.237,0;-1.509,2.624,0;-6.4233,-.6177,0;-2.6814,-5.8371,0;-3.0211,1.761,0;-7.9378,-1.4777,0;1,-.0037,0;-2.0238,-1.7337,0;-3.936,-3.2423,0;-6.0414,.0345,0;-6.9497,-4.955,0;-5.0255,1.763,0;-.0122,-1.7435,0;-4.9508,-4.9707,0;-1.6669,-2.3772,0;-1.1778,-4.9774,0;-13.4456,-2.3298,0;-9.4421,-1.3438,0;-11.442,-1.3368,0;-10.4491,-3.3403,0;-.2525,1.3136,0;-8.1958,-3.652,0;-3.1082,-4.3533,0;-2.2401,-3.8569,0;-12.4473,-2.8333,0;-12.4438,-1.8333,0;-9.4473,-2.8438,0;-11.4473,-2.8368,0;-10.4438,-1.8403,0;1.2516,.4284,0;-1.7756,-2.1678,0;-3.682,-2.8116,0;-6.2884,.4692,0;-7.4497,-4.9522,0;-5.5255,1.7665,0;.4878,-1.7455,0;-5.2041,-5.4018,0;-1.4187,-2.8113,0;-.9296,-5.4114,0;-13.6971,-2.7619,0;-9.0082,-1.0954,0;-11.8742,-1.0853,0;-10.017,-3.5918,0;
Duplicates	ChEBI184321_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184321_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184321_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184321_s0.sdf