CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189184_s0 (2531237)

Formula C₃₀H₃₇NO₈S

MW 571.68

InChIKey RUGXABRYGHKWIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 7.0877

PSA 123.92

MR 155.054

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.39369

PM7_Total_Energy_ev -6907.71962

PM7_Electronic_Energy_ev -77092.61305

PM7_Dipole_Debye 5.7266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.078

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 483.5

PM7_COSMO_Volue_cubic_ang 684.13

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 8.078

PM7_Energy_Gap_ev 7.897

PM7_Global_Hardness_ev 3.9485

PM7_Global_Softness_ev 0.2532607319235153

PM7_Chemical_Potential_ev -4.1295

PM7_Electronigativity_ev 4.1295

PM7_Back_Donation_Energy_ev -0.987125

PM7_Electrophilicity_ev 2.159398537419273

OPENEYE_Name [(9~{S},10~{S})-6-amino-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2(7),3,5,12,14-hexaenyl] 4-methylbenzenesulfonate

SMILES c1cc(ccc1C)S(=O)(=O)Oc2c-3c(c(c(c2OC)OC)N)CC(C(Cc4c3c(c(c(c4)OC)OC)OC)C)C

Canonical_SMILES COc1c(OC)c(N)c2c(c1OS(=O)(=O)c1ccc(cc1)C)c1c(C[C@@H]([C@H](C2)C)C)cc(c(c1OC)OC)OC

InChI 1/C30H37NO8S/c1-16-9-11-20(12-10-16)40(32,33)39-28-24-21(25(31)29(37-7)30(28)38-8)14-18(3)17(2)13-19-15-22(34-4)26(35-5)27(36-6)23(19)24/h9-12,15,17-18H,13-14,31H2,1-8H3

InChI_3D 1S/C30H37NO8S/c1-16-9-11-20(12-10-16)40(32,33)39-28-24-21(25(31)29(37-7)30(28)38-8)14-18(3)17(2)13-19-15-22(34-4)26(35-5)27(36-6)23(19)24/h9-12,15,17-18H,13-14,31H2,1-8H3/t17-,18-/m0/s1

AuxInfo 1/0/N:23,24,25,26,29,27,28,30,1,2,3,4,19,20,5,10,21,22,8,18,9,12,6,7,11,16,13,14,15,17,31,32,33,34,37,35,36,38,39,40/E:(9,10)(11,12)(32,33)/CRV:40.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;d5s6;d7;s1d2;s9;s5;d6;s7;d11;d12s13;d14s15;s3d4;s8;s9;s19;s20s21;s10;s21;s22;;;;;;s11;;;s12s26;s13s27;s15s28;s16s29;s17s30;s14;s18d32d33s39;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5999,6.6352,0;-.0999,5.7692,0;.866,5.5104,0;-.5999,6.6352,0;1.7321,6.0104,0;;2.5981,5.5104,0;-2.0999,5.7692,0;-.5999,4.9032,0;.866,4.5104,0;2.5981,4.5104,0;-1.5999,4.9032,0;1.7321,4.0104,0;0,2.0104,0;-.3411,7.6012,0;1.9909,6.9763,0;.5249,8.1012,0;1.4909,7.8424,0;0,-1,0;1.3999,9.6167,0;3.1812,8.2953,0;-3.5999,6.6352,0;.9001,4.0372,0;4.3301,4.5104,0;-3.0999,4.0372,0;2.5981,2.5104,0;4.1136,6.3854,0;-1,3.0104,0;1,3.0104,0;-3.0999,5.7692,0;-.0999,4.0372,0;3.4641,4.0104,0;-2.0999,4.0372,0;1.7321,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.8499,7.0683,0;-.4705,8.0841,0;-.8411,7.6012,0;2.4239,6.7263,0;2.3444,7.3299,0;.1714,8.4547,0;1.4909,8.3424,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.833,9.3667,0;.9669,9.8667,0;1.6499,10.0497,0;3.3106,7.8123,0;3.0518,8.7782,0;3.6642,8.4247,0;-3.1669,6.8852,0;-4.0329,6.3852,0;-3.8499,7.0683,0;.9001,4.5372,0;.9001,3.5372,0;1.4001,4.0372,0;4.0801,4.9434,0;4.5801,4.0774,0;4.7631,4.7604,0;-3.0999,4.5372,0;-3.0999,3.5372,0;-3.5999,4.0372,0;2.8481,2.9434,0;2.3481,2.0774,0;3.0311,2.2604,0;4.5466,6.1354,0;4.1136,6.8854,0;

Duplicates CHEMBL5189184_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189184_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189184_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189184_s0.sdf

Formula	C₃₀H₃₇NO₈S
MW	571.68
InChIKey	RUGXABRYGHKWIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	7.0877
PSA	123.92
MR	155.054
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.39369
PM7_Total_Energy_ev	-6907.71962
PM7_Electronic_Energy_ev	-77092.61305
PM7_Dipole_Debye	5.7266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.078
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	483.5
PM7_COSMO_Volue_cubic_ang	684.13
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	8.078
PM7_Energy_Gap_ev	7.897
PM7_Global_Hardness_ev	3.9485
PM7_Global_Softness_ev	0.2532607319235153
PM7_Chemical_Potential_ev	-4.1295
PM7_Electronigativity_ev	4.1295
PM7_Back_Donation_Energy_ev	-0.987125
PM7_Electrophilicity_ev	2.159398537419273
OPENEYE_Name	[(9~{S},10~{S})-6-amino-4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.0^{2,7}]hexadeca-1(16),2(7),3,5,12,14-hexaenyl] 4-methylbenzenesulfonate
SMILES	c1cc(ccc1C)S(=O)(=O)Oc2c-3c(c(c(c2OC)OC)N)CC(C(Cc4c3c(c(c(c4)OC)OC)OC)C)C
Canonical_SMILES	COc1c(OC)c(N)c2c(c1OS(=O)(=O)c1ccc(cc1)C)c1c(C[C@@H]([C@H](C2)C)C)cc(c(c1OC)OC)OC
InChI	1/C30H37NO8S/c1-16-9-11-20(12-10-16)40(32,33)39-28-24-21(25(31)29(37-7)30(28)38-8)14-18(3)17(2)13-19-15-22(34-4)26(35-5)27(36-6)23(19)24/h9-12,15,17-18H,13-14,31H2,1-8H3
InChI_3D	1S/C30H37NO8S/c1-16-9-11-20(12-10-16)40(32,33)39-28-24-21(25(31)29(37-7)30(28)38-8)14-18(3)17(2)13-19-15-22(34-4)26(35-5)27(36-6)23(19)24/h9-12,15,17-18H,13-14,31H2,1-8H3/t17-,18-/m0/s1
AuxInfo	1/0/N:23,24,25,26,29,27,28,30,1,2,3,4,19,20,5,10,21,22,8,18,9,12,6,7,11,16,13,14,15,17,31,32,33,34,37,35,36,38,39,40/E:(9,10)(11,12)(32,33)/CRV:40.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s6;d5s6;d7;s1d2;s9;s5;d6;s7;d11;d12s13;d14s15;s3d4;s8;s9;s19;s20s21;s10;s21;s22;;;;;;s11;;;s12s26;s13s27;s15s28;s16s29;s17s30;s14;s18d32d33s39;s1;s2;s3;s4;s5;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5999,6.6352,0;-.0999,5.7692,0;.866,5.5104,0;-.5999,6.6352,0;1.7321,6.0104,0;;2.5981,5.5104,0;-2.0999,5.7692,0;-.5999,4.9032,0;.866,4.5104,0;2.5981,4.5104,0;-1.5999,4.9032,0;1.7321,4.0104,0;0,2.0104,0;-.3411,7.6012,0;1.9909,6.9763,0;.5249,8.1012,0;1.4909,7.8424,0;0,-1,0;1.3999,9.6167,0;3.1812,8.2953,0;-3.5999,6.6352,0;.9001,4.0372,0;4.3301,4.5104,0;-3.0999,4.0372,0;2.5981,2.5104,0;4.1136,6.3854,0;-1,3.0104,0;1,3.0104,0;-3.0999,5.7692,0;-.0999,4.0372,0;3.4641,4.0104,0;-2.0999,4.0372,0;1.7321,3.0104,0;0,4.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.8499,7.0683,0;-.4705,8.0841,0;-.8411,7.6012,0;2.4239,6.7263,0;2.3444,7.3299,0;.1714,8.4547,0;1.4909,8.3424,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.833,9.3667,0;.9669,9.8667,0;1.6499,10.0497,0;3.3106,7.8123,0;3.0518,8.7782,0;3.6642,8.4247,0;-3.1669,6.8852,0;-4.0329,6.3852,0;-3.8499,7.0683,0;.9001,4.5372,0;.9001,3.5372,0;1.4001,4.0372,0;4.0801,4.9434,0;4.5801,4.0774,0;4.7631,4.7604,0;-3.0999,4.5372,0;-3.0999,3.5372,0;-3.5999,4.0372,0;2.8481,2.9434,0;2.3481,2.0774,0;3.0311,2.2604,0;4.5466,6.1354,0;4.1136,6.8854,0;
Duplicates	CHEMBL5189184_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189184_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189184_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189184_s0.sdf