CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190950 (2533213)

Formula C₃₀H₄₆O₇

MW 518.69

InChIKey CTBARSDEZSQOCU-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 4.3704

PSA 121.13

MR 140.034

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.87117

PM7_Total_Energy_ev -6374.89154

PM7_Electronic_Energy_ev -69913.45964

PM7_Dipole_Debye 6.79111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.857

PM7_LUMO_Energy_ev 0.741

PM7_COSMO_Area_square_ang 462.17

PM7_COSMO_Volue_cubic_ang 637.42

PM7_Electron_Affinity_ev -0.741

PM7_Ionization_Energy_ev 9.857

PM7_Energy_Gap_ev 10.598

PM7_Global_Hardness_ev 5.299

PM7_Global_Softness_ev 0.1887148518588413

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.32475

PM7_Electrophilicity_ev 1.9603098697867523

OPENEYE_Name (3~{R},4~{R},4~{a}~{R},6~{a}~{S},9~{R},11~{a}~{S},11~{b}~{R})-9-[(4~{a}~{R},5~{S},8~{R},8~{a}~{R})-8-hydroxy-5,8~{a}-dimethyl-3-oxo-1,4,4~{a},6,7,8-hexahydroisochromen-5-yl]-3-hydroxy-4,6~{a},11~{b}-trimethyl-8-oxo-2,3,4~{a},5,6,7,9,10,11,11~{a}-decahydro-1~{H}-cyclohepta[a]naphthalene-4-carboxylic acid

SMILES C1(=O)CC2(CCC3C(C(CCC3(C2CCC1C4(CCC(C5(C4CC(=O)OC5)C)O)C)C)O)(C(=O)O)C)C

Canonical_SMILES O=C1OC[C@]2([C@H](C1)[C@](C)(CC[C@H]2O)[C@H]1CC[C@H]2[C@@](CC1=O)(C)CC[C@@H]1[C@]2(C)CC[C@H]([C@]1(C)C(=O)O)O)C

InChI 1/C30H46O7/c1-26-11-8-20-28(3,13-10-23(33)30(20,5)25(35)36)19(26)7-6-17(18(31)15-26)27(2)12-9-22(32)29(4)16-37-24(34)14-21(27)29/h17,19-23,32-33H,6-16H2,1-5H3,(H,35,36)/f/h35H

InChI_3D 1S/C30H46O7/c1-26-11-8-20-28(3,13-10-23(33)30(20,5)25(35)36)19(26)7-6-17(18(31)15-26)27(2)12-9-22(32)29(4)16-37-24(34)14-21(27)29/h17,19-23,32-33H,6-16H2,1-5H3,(H,35,36)/t17-,19-,20+,21+,22+,23+,26-,27+,28+,29-,30+/m0/s1

AuxInfo 1/1/N:27,28,29,30,26,6,7,8,10,9,11,13,12,5,4,14,15,1,18,17,16,20,19,2,3,22,23,24,25,21,31,37,36,32,33,35,34/E:(35,36)/F:27,28,29,30,26,6,7,8,10,9,11,13,12,5,4,14,15,1,18,17,16,20,19,2,3,22,23,24,25,21,31,37,36,32,35,33,34/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;;;;s8;s9;s10;;s1s6;s5;s8;s7;s9;s10;s3s17s19;s4s11s18;s13s15s16;s12s17s18;s14s16s20;s21;s22;s23;s24;s25;d1;d2;d3;s2s14;s3;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;/rC:2.9015,-2.253,0;3.4761,-.0036,0;.8387,-8.381,0;3.1466,-3.2225,0;2.6026,-.5032,0;1.1,-2.295,0;.9003,-3.2748,0;2.5818,-5.7502,0;-.4174,-5.8201,0;0,1.0057,0;3.0615,-4.8728,0;.0623,-4.9426,0;;2.6052,1.5109,0;1.9907,-1.8402,0;1.736,-.0012,0;1.5821,-5.7735,0;1.5418,-4.0419,0;.1026,-6.6742,0;.868,1.5138,0;1.1024,-6.6509,0;2.5415,-4.0187,0;.868,-.4978,0;1.0621,-4.9194,0;1.7374,1.0057,0;2.7603,-7.211,0;2.0868,-3.128,0;-.2561,-1.8391,0;.5824,-5.7968,0;.8697,.5086,0;3.6686,-1.6115,0;4.3408,-.5059,0;1.6195,-9.0057,0;3.4774,1.0034,0;-.0928,-8.7448,0;-1.5274,-7.3109,0;-.2599,2.8519,0;3.5919,-2.9952,0;3.4674,-3.6061,0;2.9228,-.8872,0;2.2803,-.8855,0;.6002,-2.3066,0;.9775,-1.8102,0;.5977,-3.6729,0;.4448,-3.0684,0;3.0555,-5.9103,0;2.5065,-6.2445,0;-.7928,-6.1503,0;-.8078,-5.5077,0;-.4922,.9179,0;-.1729,1.4749,0;3.437,-4.5426,0;3.4519,-5.1852,0;-.4114,-4.7826,0;.1377,-4.4483,0;-.1701,-.4702,0;-.4925,.0863,0;2.2833,1.8935,0;2.927,1.8936,0;2.2932,-1.4422,0;2.1694,.2482,0;1.8219,-5.3348,0;1.8018,-4.469,0;.2009,-7.1645,0;1.19,1.8963,0;2.9203,-6.7373,0;2.6003,-7.6847,0;3.234,-7.3711,0;1.6415,-3.3554,0;2.5321,-2.9007,0;1.8594,-2.6827,0;.1272,-2.1602,0;-.5772,-2.2223,0;-.6393,-1.5179,0;1.0211,-6.0366,0;.1436,-5.5569,0;.3425,-6.2355,0;.6212,.9424,0;1.1183,.0748,0;.4359,.26,0;-.1681,-9.239,0;-1.6028,-7.8051,0;-.0899,3.3221,0;

Duplicates CHEMBL5190950

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190950.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190950.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190950.sdf

Formula	C₃₀H₄₆O₇
MW	518.69
InChIKey	CTBARSDEZSQOCU-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	4.3704
PSA	121.13
MR	140.034
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.87117
PM7_Total_Energy_ev	-6374.89154
PM7_Electronic_Energy_ev	-69913.45964
PM7_Dipole_Debye	6.79111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.857
PM7_LUMO_Energy_ev	0.741
PM7_COSMO_Area_square_ang	462.17
PM7_COSMO_Volue_cubic_ang	637.42
PM7_Electron_Affinity_ev	-0.741
PM7_Ionization_Energy_ev	9.857
PM7_Energy_Gap_ev	10.598
PM7_Global_Hardness_ev	5.299
PM7_Global_Softness_ev	0.1887148518588413
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.32475
PM7_Electrophilicity_ev	1.9603098697867523
OPENEYE_Name	(3~{R},4~{R},4~{a}~{R},6~{a}~{S},9~{R},11~{a}~{S},11~{b}~{R})-9-[(4~{a}~{R},5~{S},8~{R},8~{a}~{R})-8-hydroxy-5,8~{a}-dimethyl-3-oxo-1,4,4~{a},6,7,8-hexahydroisochromen-5-yl]-3-hydroxy-4,6~{a},11~{b}-trimethyl-8-oxo-2,3,4~{a},5,6,7,9,10,11,11~{a}-decahydro-1~{H}-cyclohepta[a]naphthalene-4-carboxylic acid
SMILES	C1(=O)CC2(CCC3C(C(CCC3(C2CCC1C4(CCC(C5(C4CC(=O)OC5)C)O)C)C)O)(C(=O)O)C)C
Canonical_SMILES	O=C1OC[C@]2([C@H](C1)[C@](C)(CC[C@H]2O)[C@H]1CC[C@H]2[C@@](CC1=O)(C)CC[C@@H]1[C@]2(C)CC[C@H]([C@]1(C)C(=O)O)O)C
InChI	1/C30H46O7/c1-26-11-8-20-28(3,13-10-23(33)30(20,5)25(35)36)19(26)7-6-17(18(31)15-26)27(2)12-9-22(32)29(4)16-37-24(34)14-21(27)29/h17,19-23,32-33H,6-16H2,1-5H3,(H,35,36)/f/h35H
InChI_3D	1S/C30H46O7/c1-26-11-8-20-28(3,13-10-23(33)30(20,5)25(35)36)19(26)7-6-17(18(31)15-26)27(2)12-9-22(32)29(4)16-37-24(34)14-21(27)29/h17,19-23,32-33H,6-16H2,1-5H3,(H,35,36)/t17-,19-,20+,21+,22+,23+,26-,27+,28+,29-,30+/m0/s1
AuxInfo	1/1/N:27,28,29,30,26,6,7,8,10,9,11,13,12,5,4,14,15,1,18,17,16,20,19,2,3,22,23,24,25,21,31,37,36,32,33,35,34/E:(35,36)/F:27,28,29,30,26,6,7,8,10,9,11,13,12,5,4,14,15,1,18,17,16,20,19,2,3,22,23,24,25,21,31,37,36,32,35,33,34/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;;;;s8;s9;s10;;s1s6;s5;s8;s7;s9;s10;s3s17s19;s4s11s18;s13s15s16;s12s17s18;s14s16s20;s21;s22;s23;s24;s25;d1;d2;d3;s2s14;s3;s19;s20;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s35;s36;s37;/rC:2.9015,-2.253,0;3.4761,-.0036,0;.8387,-8.381,0;3.1466,-3.2225,0;2.6026,-.5032,0;1.1,-2.295,0;.9003,-3.2748,0;2.5818,-5.7502,0;-.4174,-5.8201,0;0,1.0057,0;3.0615,-4.8728,0;.0623,-4.9426,0;;2.6052,1.5109,0;1.9907,-1.8402,0;1.736,-.0012,0;1.5821,-5.7735,0;1.5418,-4.0419,0;.1026,-6.6742,0;.868,1.5138,0;1.1024,-6.6509,0;2.5415,-4.0187,0;.868,-.4978,0;1.0621,-4.9194,0;1.7374,1.0057,0;2.7603,-7.211,0;2.0868,-3.128,0;-.2561,-1.8391,0;.5824,-5.7968,0;.8697,.5086,0;3.6686,-1.6115,0;4.3408,-.5059,0;1.6195,-9.0057,0;3.4774,1.0034,0;-.0928,-8.7448,0;-1.5274,-7.3109,0;-.2599,2.8519,0;3.5919,-2.9952,0;3.4674,-3.6061,0;2.9228,-.8872,0;2.2803,-.8855,0;.6002,-2.3066,0;.9775,-1.8102,0;.5977,-3.6729,0;.4448,-3.0684,0;3.0555,-5.9103,0;2.5065,-6.2445,0;-.7928,-6.1503,0;-.8078,-5.5077,0;-.4922,.9179,0;-.1729,1.4749,0;3.437,-4.5426,0;3.4519,-5.1852,0;-.4114,-4.7826,0;.1377,-4.4483,0;-.1701,-.4702,0;-.4925,.0863,0;2.2833,1.8935,0;2.927,1.8936,0;2.2932,-1.4422,0;2.1694,.2482,0;1.8219,-5.3348,0;1.8018,-4.469,0;.2009,-7.1645,0;1.19,1.8963,0;2.9203,-6.7373,0;2.6003,-7.6847,0;3.234,-7.3711,0;1.6415,-3.3554,0;2.5321,-2.9007,0;1.8594,-2.6827,0;.1272,-2.1602,0;-.5772,-2.2223,0;-.6393,-1.5179,0;1.0211,-6.0366,0;.1436,-5.5569,0;.3425,-6.2355,0;.6212,.9424,0;1.1183,.0748,0;.4359,.26,0;-.1681,-9.239,0;-1.6028,-7.8051,0;-.0899,3.3221,0;
Duplicates	CHEMBL5190950
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190950.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190950.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190950.sdf