CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183865_s0 (98621)

Formula C₃₀H₃₈O₇

MW 510.63

InChIKey BSSWIRVAMSGQMG-BEFZCSJLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 7

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.06

logP 4.5185

PSA 128.97

MR 140.595

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.94059

PM7_Total_Energy_ev -6264.66805

PM7_Electronic_Energy_ev -65029.33395

PM7_Dipole_Debye 7.84283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.702

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 476.75

PM7_COSMO_Volue_cubic_ang 632

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 9.702

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -5.1025

PM7_Electronigativity_ev 5.1025

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 2.8302539678225895

OPENEYE_Name 2-[(2~{R},4~{a}~{R},8~{S},8~{a}~{R})-8-[2-[(1~{S},4~{a}~{S},7~{R},8~{a}~{S})-7-(1-carboxyvinyl)-1-hydroxy-4~{a}-methyl-2-oxo-6,7,8,8~{a}-tetrahydro-5~{H}-naphthalen-1-yl]ethyl]-4~{a}-methyl-7-oxo-1,2,3,4,8,8~{a}-hexahydronaphthalen-2-yl]prop-2-enoic acid

SMILES C1=CC2(CCC(CC2C(C1=O)CCC3(C(=O)C=CC4(C3CC(CC4)C(=C)C(=O)O)C)O)C(=C)C(=O)O)C

Canonical_SMILES C=C([C@@H]1CC[C@]2([C@H](C1)[C@H](CC[C@@]1(O)C(=O)C=C[C@]3([C@@H]1C[C@@H](CC3)C(=C)C(=O)O)C)C(=O)C=C2)C)C(=O)O

InChI 1/C30H38O7/c1-17(26(33)34)19-5-10-28(3)12-8-23(31)21(22(28)15-19)7-14-30(37)24-16-20(18(2)27(35)36)6-11-29(24,4)13-9-25(30)32/h8-9,12-13,19-22,24,37H,1-2,5-7,10-11,14-16H2,3-4H3,(H,33,34)(H,35,36)/f/h33,35H

InChI_3D 1S/C30H38O7/c1-17(26(33)34)19-5-10-28(3)12-8-23(31)21(22(28)15-19)7-14-30(37)24-16-20(18(2)27(35)36)6-11-29(24,4)13-9-25(30)32/h8-9,12-13,19-22,24,37H,1-2,5-7,10-11,14-16H2,3-4H3,(H,33,34)(H,35,36)/t19-,20-,21+,22-,24+,28-,29+,30+/m1/s1

AuxInfo 1/1/N:7,8,27,28,13,14,29,1,2,15,16,3,4,30,17,18,9,10,20,21,19,22,5,23,6,11,12,24,25,26,31,32,33,35,34,36,37/E:(33,34)(35,36)/F:7,8,27,28,13,14,29,1,2,15,16,3,4,30,17,18,9,10,20,21,19,22,5,23,6,11,12,24,25,26,31,32,35,33,36,34,37/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s9;s10;;;s13;s14;;;s5;s9s13s17;s10s14s18;s17s19;s18;s3s15s22;s4s16s23;s6s23;s24;s25;s19;s26s29;d5;d6;d11;d12;s11;s12;s26;s1;s2;s3;s4;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;s36;s37;/rC:;-.6802,5.895,0;.8679,-.4978,0;-1.5481,6.3928,0;0,1.0057,0;-.6802,4.8893,0;3.4294,3.4184,0;-4.1096,2.4766,0;4.0722,2.6523,0;-4.7523,3.2427,0;5.057,2.8259,0;-5.7372,3.0691,0;3.4748,.0022,0;-4.155,5.8928,0;2.6038,-.4989,0;-3.284,6.3939,0;2.6012,1.5124,0;-3.2814,4.3826,0;.8679,1.5135,0;3.4735,1.0079,0;-4.1537,4.8871,0;1.7358,1.0057,0;-2.416,4.8893,0;1.7371,0,0;-2.4173,5.895,0;-1.5481,4.3815,0;.8716,.5009,0;-1.5518,5.3941,0;-.2596,2.8519,0;-.9038,3.6167,0;-.8675,1.5032,0;.1873,4.3918,0;5.6997,2.0598,0;-6.3799,3.8352,0;5.3991,3.7656,0;-6.0793,2.1294,0;-2.6756,3.0431,0;-.4327,-.2506,0;-.2475,6.1456,0;.8677,-.9978,0;-1.5479,6.8928,0;2.937,3.3316,0;3.6005,3.8882,0;-3.6172,2.5634,0;-4.2807,2.0068,0;3.9672,.0892,0;3.6455,-.4677,0;-4.6474,5.8058,0;-4.3257,6.3628,0;2.925,-.8821,0;2.2825,-.882,0;-3.6052,6.7771,0;-2.9627,6.777,0;2.2783,1.8942,0;2.922,1.8959,0;-2.9585,4.0008,0;-3.6022,3.9991,0;1.19,1.8959,0;3.966,.9214,0;-4.6461,4.9736,0;2.1697,.7573,0;-2.8499,5.1377,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-1.3013,5.8268,0;-1.8023,4.9613,0;-1.1191,5.1436,0;.1228,3.174,0;-.642,2.5298,0;-.5214,3.9388,0;-1.2862,3.2946,0;5.8915,3.8524,0;-6.5717,2.0427,0;-2.5054,2.5729,0;

Duplicates ChEBI183865_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183865_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183865_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183865_s0.sdf

Formula	C₃₀H₃₈O₇
MW	510.63
InChIKey	BSSWIRVAMSGQMG-BEFZCSJLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	7
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.06
logP	4.5185
PSA	128.97
MR	140.595
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.94059
PM7_Total_Energy_ev	-6264.66805
PM7_Electronic_Energy_ev	-65029.33395
PM7_Dipole_Debye	7.84283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.702
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	476.75
PM7_COSMO_Volue_cubic_ang	632
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	9.702
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-5.1025
PM7_Electronigativity_ev	5.1025
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	2.8302539678225895
OPENEYE_Name	2-[(2~{R},4~{a}~{R},8~{S},8~{a}~{R})-8-[2-[(1~{S},4~{a}~{S},7~{R},8~{a}~{S})-7-(1-carboxyvinyl)-1-hydroxy-4~{a}-methyl-2-oxo-6,7,8,8~{a}-tetrahydro-5~{H}-naphthalen-1-yl]ethyl]-4~{a}-methyl-7-oxo-1,2,3,4,8,8~{a}-hexahydronaphthalen-2-yl]prop-2-enoic acid
SMILES	C1=CC2(CCC(CC2C(C1=O)CCC3(C(=O)C=CC4(C3CC(CC4)C(=C)C(=O)O)C)O)C(=C)C(=O)O)C
Canonical_SMILES	C=C([C@@H]1CC[C@]2([C@H](C1)[C@H](CC[C@@]1(O)C(=O)C=C[C@]3([C@@H]1C[C@@H](CC3)C(=C)C(=O)O)C)C(=O)C=C2)C)C(=O)O
InChI	1/C30H38O7/c1-17(26(33)34)19-5-10-28(3)12-8-23(31)21(22(28)15-19)7-14-30(37)24-16-20(18(2)27(35)36)6-11-29(24,4)13-9-25(30)32/h8-9,12-13,19-22,24,37H,1-2,5-7,10-11,14-16H2,3-4H3,(H,33,34)(H,35,36)/f/h33,35H
InChI_3D	1S/C30H38O7/c1-17(26(33)34)19-5-10-28(3)12-8-23(31)21(22(28)15-19)7-14-30(37)24-16-20(18(2)27(35)36)6-11-29(24,4)13-9-25(30)32/h8-9,12-13,19-22,24,37H,1-2,5-7,10-11,14-16H2,3-4H3,(H,33,34)(H,35,36)/t19-,20-,21+,22-,24+,28-,29+,30+/m1/s1
AuxInfo	1/1/N:7,8,27,28,13,14,29,1,2,15,16,3,4,30,17,18,9,10,20,21,19,22,5,23,6,11,12,24,25,26,31,32,33,35,34,36,37/E:(33,34)(35,36)/F:7,8,27,28,13,14,29,1,2,15,16,3,4,30,17,18,9,10,20,21,19,22,5,23,6,11,12,24,25,26,31,32,35,33,36,34,37/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;d8;s9;s10;;;s13;s14;;;s5;s9s13s17;s10s14s18;s17s19;s18;s3s15s22;s4s16s23;s6s23;s24;s25;s19;s26s29;d5;d6;d11;d12;s11;s12;s26;s1;s2;s3;s4;s7;s7;s8;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;s36;s37;/rC:;-.6802,5.895,0;.8679,-.4978,0;-1.5481,6.3928,0;0,1.0057,0;-.6802,4.8893,0;3.4294,3.4184,0;-4.1096,2.4766,0;4.0722,2.6523,0;-4.7523,3.2427,0;5.057,2.8259,0;-5.7372,3.0691,0;3.4748,.0022,0;-4.155,5.8928,0;2.6038,-.4989,0;-3.284,6.3939,0;2.6012,1.5124,0;-3.2814,4.3826,0;.8679,1.5135,0;3.4735,1.0079,0;-4.1537,4.8871,0;1.7358,1.0057,0;-2.416,4.8893,0;1.7371,0,0;-2.4173,5.895,0;-1.5481,4.3815,0;.8716,.5009,0;-1.5518,5.3941,0;-.2596,2.8519,0;-.9038,3.6167,0;-.8675,1.5032,0;.1873,4.3918,0;5.6997,2.0598,0;-6.3799,3.8352,0;5.3991,3.7656,0;-6.0793,2.1294,0;-2.6756,3.0431,0;-.4327,-.2506,0;-.2475,6.1456,0;.8677,-.9978,0;-1.5479,6.8928,0;2.937,3.3316,0;3.6005,3.8882,0;-3.6172,2.5634,0;-4.2807,2.0068,0;3.9672,.0892,0;3.6455,-.4677,0;-4.6474,5.8058,0;-4.3257,6.3628,0;2.925,-.8821,0;2.2825,-.882,0;-3.6052,6.7771,0;-2.9627,6.777,0;2.2783,1.8942,0;2.922,1.8959,0;-2.9585,4.0008,0;-3.6022,3.9991,0;1.19,1.8959,0;3.966,.9214,0;-4.6461,4.9736,0;2.1697,.7573,0;-2.8499,5.1377,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;-1.3013,5.8268,0;-1.8023,4.9613,0;-1.1191,5.1436,0;.1228,3.174,0;-.642,2.5298,0;-.5214,3.9388,0;-1.2862,3.2946,0;5.8915,3.8524,0;-6.5717,2.0427,0;-2.5054,2.5729,0;
Duplicates	ChEBI183865_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183865_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183865_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183865_s0.sdf