CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191809_s0_p7 (2534147)

Formula C₃₁H₄₄NO₉

MW 574.69

InChIKey RXASWGZCXPJBPK-JSUYVXRWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 89

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.91

logP 3.5114

PSA 125.19

MR 155.241

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.62813

PM7_Total_Energy_ev -7239.29923

PM7_Electronic_Energy_ev -81839.56899

PM7_Dipole_Debye 17.24297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.291

PM7_LUMO_Energy_ev -3.17

PM7_COSMO_Area_square_ang 510.82

PM7_COSMO_Volue_cubic_ang 718.37

PM7_Electron_Affinity_ev 3.17

PM7_Ionization_Energy_ev 11.291

PM7_Energy_Gap_ev 8.121

PM7_Global_Hardness_ev 4.0605

PM7_Global_Softness_ev 0.24627508927471986

PM7_Chemical_Potential_ev -7.2305

PM7_Electronigativity_ev 7.2305

PM7_Back_Donation_Energy_ev -1.015125

PM7_Electrophilicity_ev 6.437646872306366

OPENEYE_Name ~{O}1-[(2~{R},3~{S},6~{R},10~{S})-4-methoxy-16,18-dioxa-10-azoniapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl] ~{O}4-[(1~{S})-1-methylpropyl] (2~{R})-2-hydroxy-2-(3-hydroxy-3-methyl-butyl)butanedioate

SMILES c1c2c(cc3c1OCO3)C4C(C(=CC45CCC[NH+]5CC2)OC)OC(=O)C(CC(=O)OC(C)CC)(CCC(C)(C)O)O

Canonical_SMILES CC[C@@H](OC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@H]1c1cc4OCOc4cc1CC[N@@H+]3CCC2)OC)(CCC(O)(C)C)O)C

InChI 1/C31H43NO9/c1-6-19(2)40-25(33)17-31(36,11-10-29(3,4)35)28(34)41-27-24(37-5)16-30-9-7-12-32(30)13-8-20-14-22-23(39-18-38-22)15-21(20)26(27)30/h14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3/p+1/fC31H44NO9/h32H/q+1

InChI_3D 1S/C31H43NO9/c1-6-19(2)40-25(33)17-31(36,11-10-29(3,4)35)28(34)41-27-24(37-5)16-30-9-7-12-32(30)13-8-20-14-22-23(39-18-38-22)15-21(20)26(27)30/h14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3/p+1/t19-,26-,27+,30-,31+/m0/s1

AuxInfo 1/1/N:20,21,22,23,24,26,12,11,13,28,27,15,14,1,2,7,25,16,29,3,4,5,6,8,9,17,18,10,31,19,30,32,33,34,38,37,39,35,36,41,40/E:(3,4)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s3;;s12;s11;s12;;s4;s8s17;s7s13s17;;;;;;s9;s20;;s27;s21s26;s10s25s27;s22s23s28;s14s15s19;d9;d10;s5s16;s6s16;s30;s31;s8s24;s10s18;s9s29;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s37;s38;s32;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3359,-3.9576,0;-.3895,-4.2808,0;4.0981,-5.9066,0;1.8989,-3.8661,0;-1.4888,-.717,0;-2.6009,-3.9475,0;-1.6013,-3.9176,0;-2.2219,-1.3972,0;-2.9382,-3.0061,0;2.5827,.3364,0;-.3653,-2.6629,0;.2103,-3.4806,0;-1.3209,-2.9577,0;7.147,-4.8259,0;5.1065,-7.0251,0;3.9394,-1.6669,0;5.3526,-1.614,0;-.5539,-6.6861,0;3.365,-5.2264,0;6.4669,-5.559,0;3.3121,-3.8132,0;3.9923,-3.0801,0;5.7867,-6.292,0;2.632,-4.5462,0;4.6725,-2.3471,0;-2.1472,-2.3944,0;3.8755,-6.8815,0;2.1214,-2.8911,0;1.6691,.7431,0;2.4781,-.6581,0;1.9518,-5.2793,0;5.4055,-3.0273,0;.1263,-5.953,0;.9433,-4.1608,0;5.0536,-5.6118,0;-.25,.433,0;1.25,-2.1651,0;-1.7447,-4.2454,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.5338,-4.4429,0;-3.0866,-4.066,0;-1.1094,-4.0068,0;-1.6387,-4.4162,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-3.3887,-3.223,0;-3.2011,-2.5807,0;2.7372,.8119,0;3.0717,.2325,0;-.7054,-2.2964,0;.5868,-3.1517,0;6.7805,-4.4858,0;7.5135,-5.166,0;7.4871,-4.4594,0;5.473,-7.3651,0;4.7664,-7.3916,0;4.74,-6.685,0;4.2795,-1.3004,0;3.5993,-2.0334,0;3.5729,-1.3268,0;4.9861,-1.2739,0;5.7192,-1.9541,0;5.6927,-1.2475,0;-.1874,-7.0262,0;-.9204,-6.346,0;-.894,-7.0526,0;3.7051,-4.8599,0;3.0249,-5.5929,0;6.8334,-5.899,0;6.1003,-5.2189,0;3.6786,-4.1533,0;2.9456,-3.4731,0;3.6258,-2.74,0;4.3588,-3.4202,0;6.1532,-6.6321,0;1.4643,-5.168,0;5.8833,-2.8799,0;-1.7141,-2.1444,0;

Duplicates CHEMBL5191809_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191809_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191809_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191809_s0_p7.sdf

Formula	C₃₁H₄₄NO₉
MW	574.69
InChIKey	RXASWGZCXPJBPK-JSUYVXRWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	89
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.91
logP	3.5114
PSA	125.19
MR	155.241
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.62813
PM7_Total_Energy_ev	-7239.29923
PM7_Electronic_Energy_ev	-81839.56899
PM7_Dipole_Debye	17.24297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.291
PM7_LUMO_Energy_ev	-3.17
PM7_COSMO_Area_square_ang	510.82
PM7_COSMO_Volue_cubic_ang	718.37
PM7_Electron_Affinity_ev	3.17
PM7_Ionization_Energy_ev	11.291
PM7_Energy_Gap_ev	8.121
PM7_Global_Hardness_ev	4.0605
PM7_Global_Softness_ev	0.24627508927471986
PM7_Chemical_Potential_ev	-7.2305
PM7_Electronigativity_ev	7.2305
PM7_Back_Donation_Energy_ev	-1.015125
PM7_Electrophilicity_ev	6.437646872306366
OPENEYE_Name	~{O}1-[(2~{R},3~{S},6~{R},10~{S})-4-methoxy-16,18-dioxa-10-azoniapentacyclo[11.7.0.0^{2,6}.0^{6,10}.0^{15,19}]icosa-1(20),4,13,15(19)-tetraen-3-yl] ~{O}4-[(1~{S})-1-methylpropyl] (2~{R})-2-hydroxy-2-(3-hydroxy-3-methyl-butyl)butanedioate
SMILES	c1c2c(cc3c1OCO3)C4C(C(=CC45CCC[NH+]5CC2)OC)OC(=O)C(CC(=O)OC(C)CC)(CCC(C)(C)O)O
Canonical_SMILES	CC[C@@H](OC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@H]1c1cc4OCOc4cc1CC[N@@H+]3CCC2)OC)(CCC(O)(C)C)O)C
InChI	1/C31H43NO9/c1-6-19(2)40-25(33)17-31(36,11-10-29(3,4)35)28(34)41-27-24(37-5)16-30-9-7-12-32(30)13-8-20-14-22-23(39-18-38-22)15-21(20)26(27)30/h14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3/p+1/fC31H44NO9/h32H/q+1
InChI_3D	1S/C31H43NO9/c1-6-19(2)40-25(33)17-31(36,11-10-29(3,4)35)28(34)41-27-24(37-5)16-30-9-7-12-32(30)13-8-20-14-22-23(39-18-38-22)15-21(20)26(27)30/h14-16,19,26-27,35-36H,6-13,17-18H2,1-5H3/p+1/t19-,26-,27+,30-,31+/m0/s1
AuxInfo	1/1/N:20,21,22,23,24,26,12,11,13,28,27,15,14,1,2,7,25,16,29,3,4,5,6,8,9,17,18,10,31,19,30,32,33,34,38,37,39,35,36,41,40/E:(3,4)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s3;;s12;s11;s12;;s4;s8s17;s7s13s17;;;;;;s9;s20;;s27;s21s26;s10s25s27;s22s23s28;s14s15s19;d9;d10;s5s16;s6s16;s30;s31;s8s24;s10s18;s9s29;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s37;s38;s32;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.3359,-3.9576,0;-.3895,-4.2808,0;4.0981,-5.9066,0;1.8989,-3.8661,0;-1.4888,-.717,0;-2.6009,-3.9475,0;-1.6013,-3.9176,0;-2.2219,-1.3972,0;-2.9382,-3.0061,0;2.5827,.3364,0;-.3653,-2.6629,0;.2103,-3.4806,0;-1.3209,-2.9577,0;7.147,-4.8259,0;5.1065,-7.0251,0;3.9394,-1.6669,0;5.3526,-1.614,0;-.5539,-6.6861,0;3.365,-5.2264,0;6.4669,-5.559,0;3.3121,-3.8132,0;3.9923,-3.0801,0;5.7867,-6.292,0;2.632,-4.5462,0;4.6725,-2.3471,0;-2.1472,-2.3944,0;3.8755,-6.8815,0;2.1214,-2.8911,0;1.6691,.7431,0;2.4781,-.6581,0;1.9518,-5.2793,0;5.4055,-3.0273,0;.1263,-5.953,0;.9433,-4.1608,0;5.0536,-5.6118,0;-.25,.433,0;1.25,-2.1651,0;-1.7447,-4.2454,0;-1.9019,-.4353,0;-1.3062,-.2515,0;-2.5338,-4.4429,0;-3.0866,-4.066,0;-1.1094,-4.0068,0;-1.6387,-4.4162,0;-2.6997,-1.5445,0;-2.4719,-.9641,0;-3.3887,-3.223,0;-3.2011,-2.5807,0;2.7372,.8119,0;3.0717,.2325,0;-.7054,-2.2964,0;.5868,-3.1517,0;6.7805,-4.4858,0;7.5135,-5.166,0;7.4871,-4.4594,0;5.473,-7.3651,0;4.7664,-7.3916,0;4.74,-6.685,0;4.2795,-1.3004,0;3.5993,-2.0334,0;3.5729,-1.3268,0;4.9861,-1.2739,0;5.7192,-1.9541,0;5.6927,-1.2475,0;-.1874,-7.0262,0;-.9204,-6.346,0;-.894,-7.0526,0;3.7051,-4.8599,0;3.0249,-5.5929,0;6.8334,-5.899,0;6.1003,-5.2189,0;3.6786,-4.1533,0;2.9456,-3.4731,0;3.6258,-2.74,0;4.3588,-3.4202,0;6.1532,-6.6321,0;1.4643,-5.168,0;5.8833,-2.8799,0;-1.7141,-2.1444,0;
Duplicates	CHEMBL5191809_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191809_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191809_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191809_s0_p7.sdf