CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198610_t1 (2541535)

Formula C₃₀H₄₅NO₉

MW 563.69

InChIKey QDPRDMWQQFLWMV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 86

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.61

logP 2.6397

PSA 150.7

MR 154.525

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.39939

PM7_Total_Energy_ev -7133.87827

PM7_Electronic_Energy_ev -78746.41853

PM7_Dipole_Debye 8.30663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.083

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 524.26

PM7_COSMO_Volue_cubic_ang 732.79

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 8.083

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.105

PM7_Electronigativity_ev 4.105

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.1180272750125693

OPENEYE_Name 2,3-dimethoxy-5-methyl-6-[(1~{E},3~{R},5~{E},7~{E},9~{R},10~{S},11~{E})-3,7,9-trimethyl-10-[(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-trideca-1,5,7,11-tetraenyl]-1~{H}-pyridin-4-one

SMILES c1(c(=O)c(c([nH]c1C=CC(C)CC=CC(=CC(C)C(C=CC)OC2C(C(C(C(O2)CO)O)O)O)C)OC)OC)C

Canonical_SMILES C/C=C/[C@@H]([C@@H](/C=C(/C=C/C[C@H](/C=C/c1[nH]c(OC)c(c(=O)c1C)OC)C)C)C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C30H45NO9/c1-8-10-22(39-30-27(36)26(35)25(34)23(16-32)40-30)19(4)15-18(3)12-9-11-17(2)13-14-21-20(5)24(33)28(37-6)29(31-21)38-7/h8-10,12-15,17,19,22-23,25-27,30,32,34-36H,11,16H2,1-7H3,(H,31,33)/f/h31H

InChI_3D 1S/C30H45NO9/c1-8-10-22(39-30-27(36)26(35)25(34)23(16-32)40-30)19(4)15-18(3)12-9-11-17(2)13-14-21-20(5)24(33)28(37-6)29(31-21)38-7/h8-10,12-15,17,19,22-23,25-27,30,32,34-36H,11,16H2,1-7H3,(H,31,33)/b10-8+,12-9+,14-13+,18-15+/t17-,19-,22+,23+,25+,26-,27+,30+/m1/s1

AuxInfo 1/1/N:20,22,21,23,19,24,25,8,7,9,27,6,11,26,10,28,13,12,29,1,4,30,17,2,15,14,16,3,5,18,31,37,33,35,34,36,38,39,40,32/F:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;d1;d3;;w6;;w8;;;s6w10;s11;;s14;s14;s15;s16;s1;s8;s12;s13;;;;s4w11;s7s13;s17;s10s23;s9s29;s4s5;s17s18;d2;s14;s15;s16;s28;s3s24;s5s25;s18s30;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s27;s28;s28;s29;s30;s31;s34;s35;s36;s37;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.6106,5.2355,0;-1.6106,5.2326,0;-.757,9.4672,0;-1.6216,8.9646,0;-.6157,6.9676,0;-1.7379,3.0001,0;-.1131,6.103,0;-2.6054,3.4976,0;-6.0794,8.246,0;-5.9154,9.2325,0;-5.3108,7.6062,0;-4.9732,9.5827,0;-4.3686,7.9565,0;-1.7328,-.0038,0;-.76,10.4672,0;.8869,6.106,0;-3.1029,2.6301,0;-2.6157,6.9617,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.108,4.3651,0;-3.6449,10.7221,0;-1.6157,6.9646,0;-1.6186,7.9646,0;0,2.0104,0;-4.195,8.9465,0;0,-1,0;-6.9454,6.7253,0;-7.6653,9.217,0;-4.4268,6.0959,0;-2.8858,11.3731,0;1.7328,-.0038,0;1.735,2.0001,0;-2.6186,7.9617,0;-.3593,4.8033,0;-1.8618,5.6648,0;-.3233,9.2184,0;-2.0553,9.2133,0;-.367,7.4013,0;-1.3057,3.2514,0;-3.0392,3.7463,0;-6.5506,8.4133,0;-6.0061,9.7242,0;-5.6922,7.2829,0;-5.227,10.0135,0;-4.2794,7.4645,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.26,10.4686,0;-1.26,10.4657,0;-.7614,10.9672,0;.8854,6.606,0;.8884,5.606,0;1.3869,6.1074,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.3516,2.1963,0;-2.6142,6.4617,0;-2.6171,7.4617,0;-3.1157,6.9602,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-2.5417,4.6138,0;-1.6743,4.1164,0;-3.9704,11.1016,0;-3.3194,10.3425,0;-1.6142,6.4646,0;-1.1186,7.9661,0;0,2.5104,0;-7.4454,6.7223,0;-7.9192,9.6478,0;-4.6743,5.6614,0;-2.978,11.8645,0;

Duplicates CHEMBL5198610_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t1.sdf

Formula	C₃₀H₄₅NO₉
MW	563.69
InChIKey	QDPRDMWQQFLWMV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	86
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.61
logP	2.6397
PSA	150.7
MR	154.525
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.39939
PM7_Total_Energy_ev	-7133.87827
PM7_Electronic_Energy_ev	-78746.41853
PM7_Dipole_Debye	8.30663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.083
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	524.26
PM7_COSMO_Volue_cubic_ang	732.79
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	8.083
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.105
PM7_Electronigativity_ev	4.105
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.1180272750125693
OPENEYE_Name	2,3-dimethoxy-5-methyl-6-[(1~{E},3~{R},5~{E},7~{E},9~{R},10~{S},11~{E})-3,7,9-trimethyl-10-[(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-trideca-1,5,7,11-tetraenyl]-1~{H}-pyridin-4-one
SMILES	c1(c(=O)c(c([nH]c1C=CC(C)CC=CC(=CC(C)C(C=CC)OC2C(C(C(C(O2)CO)O)O)O)C)OC)OC)C
Canonical_SMILES	C/C=C/[C@@H]([C@@H](/C=C(/C=C/C[C@H](/C=C/c1[nH]c(OC)c(c(=O)c1C)OC)C)C)C)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C30H45NO9/c1-8-10-22(39-30-27(36)26(35)25(34)23(16-32)40-30)19(4)15-18(3)12-9-11-17(2)13-14-21-20(5)24(33)28(37-6)29(31-21)38-7/h8-10,12-15,17,19,22-23,25-27,30,32,34-36H,11,16H2,1-7H3,(H,31,33)/f/h31H
InChI_3D	1S/C30H45NO9/c1-8-10-22(39-30-27(36)26(35)25(34)23(16-32)40-30)19(4)15-18(3)12-9-11-17(2)13-14-21-20(5)24(33)28(37-6)29(31-21)38-7/h8-10,12-15,17,19,22-23,25-27,30,32,34-36H,11,16H2,1-7H3,(H,31,33)/b10-8+,12-9+,14-13+,18-15+/t17-,19-,22+,23+,25+,26-,27+,30+/m1/s1
AuxInfo	1/1/N:20,22,21,23,19,24,25,8,7,9,27,6,11,26,10,28,13,12,29,1,4,30,17,2,15,14,16,3,5,18,31,37,33,35,34,36,38,39,40,32/F:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;d1;d3;;w6;;w8;;;s6w10;s11;;s14;s14;s15;s16;s1;s8;s12;s13;;;;s4w11;s7s13;s17;s10s23;s9s29;s4s5;s17s18;d2;s14;s15;s16;s28;s3s24;s5s25;s18s30;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s27;s27;s28;s28;s29;s30;s31;s34;s35;s36;s37;/rC:-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.6106,5.2355,0;-1.6106,5.2326,0;-.757,9.4672,0;-1.6216,8.9646,0;-.6157,6.9676,0;-1.7379,3.0001,0;-.1131,6.103,0;-2.6054,3.4976,0;-6.0794,8.246,0;-5.9154,9.2325,0;-5.3108,7.6062,0;-4.9732,9.5827,0;-4.3686,7.9565,0;-1.7328,-.0038,0;-.76,10.4672,0;.8869,6.106,0;-3.1029,2.6301,0;-2.6157,6.9617,0;1.7313,-1.0038,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.108,4.3651,0;-3.6449,10.7221,0;-1.6157,6.9646,0;-1.6186,7.9646,0;0,2.0104,0;-4.195,8.9465,0;0,-1,0;-6.9454,6.7253,0;-7.6653,9.217,0;-4.4268,6.0959,0;-2.8858,11.3731,0;1.7328,-.0038,0;1.735,2.0001,0;-2.6186,7.9617,0;-.3593,4.8033,0;-1.8618,5.6648,0;-.3233,9.2184,0;-2.0553,9.2133,0;-.367,7.4013,0;-1.3057,3.2514,0;-3.0392,3.7463,0;-6.5506,8.4133,0;-6.0061,9.7242,0;-5.6922,7.2829,0;-5.227,10.0135,0;-4.2794,7.4645,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-.26,10.4686,0;-1.26,10.4657,0;-.7614,10.9672,0;.8854,6.606,0;.8884,5.606,0;1.3869,6.1074,0;-3.5366,2.8788,0;-2.6691,2.3814,0;-3.3516,2.1963,0;-2.6142,6.4617,0;-2.6171,7.4617,0;-3.1157,6.9602,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-2.1673,1.7489,0;-2.5417,4.6138,0;-1.6743,4.1164,0;-3.9704,11.1016,0;-3.3194,10.3425,0;-1.6142,6.4646,0;-1.1186,7.9661,0;0,2.5104,0;-7.4454,6.7223,0;-7.9192,9.6478,0;-4.6743,5.6614,0;-2.978,11.8645,0;
Duplicates	CHEMBL5198610_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198610_t1.sdf