CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189134 (2531179)

Formula C₃₀H₄₁NO₄

MW 479.66

InChIKey VUANWPCHEBGIDR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.36

logP 4.7373

PSA 77.84

MR 140.691

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.02101

PM7_Total_Energy_ev -5605.49354

PM7_Electronic_Energy_ev -58633.88325

PM7_Dipole_Debye 6.91883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 473.26

PM7_COSMO_Volue_cubic_ang 617.15

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 2.8942587451578823

OPENEYE_Name 4-[(~{E})-[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3,6-dihydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-10-tricyclo[5.4.3.0^{1,8}]tetradecanylidene]methyl]-~{N},~{N}-dimethyl-benzamide

SMILES c1cc(ccc1C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)O)(C=C)C)O)C)C)C(=O)N(C)C

Canonical_SMILES C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccc(cc1)C(=O)N(C)C)/C3

InChI 1/C30H41NO4/c1-8-28(4)17-23(32)29(5)18(2)13-14-30(19(3)26(28)34)16-22(24(33)25(29)30)15-20-9-11-21(12-10-20)27(35)31(6)7/h8-12,15,18-19,23,25-26,32,34H,1,13-14,16-17H2,2-7H3

InChI_3D 1S/C30H41NO4/c1-8-28(4)17-23(32)29(5)18(2)13-14-30(19(3)26(28)34)16-22(24(33)25(29)30)15-20-9-11-21(12-10-20)27(35)31(6)7/h8-12,15,18-19,23,25-26,32,34H,1,13-14,16-17H2,2-7H3/b22-15+/t18-,19+,23-,25+,26+,28-,29+,30+/m1/s1

AuxInfo 1/0/N:9,25,26,27,28,29,30,11,1,2,3,4,14,15,10,13,16,18,19,5,6,7,20,8,17,21,12,22,24,23,31,34,32,35,33/E:(6,7)(9,10)(11,12)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;d9;s6;s7;;s14;;s8;s14;;s16;s19;s11s16s21;s13s15s17s19;s17s18s20;s18;s19;s22;s24;;;s12s29s30;d8;d12;s20;s21;s1;s2;s3;s4;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;/rC:5.7359,3.2331,0;4.0009,3.2432,0;5.7417,4.2383,0;4.0067,4.2484,0;4.8655,2.7407,0;4.8771,4.751,0;3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;4.8597,1.7407,0;-1.4239,-1.0174,0;4.8829,5.751,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;6.6149,5.741,0;5.7576,7.246,0;5.7518,6.246,0;4.6138,-.4745,0;4.0198,6.256,0;.2769,-2.8239,0;-1.2898,1.2523,0;6.167,2.98,0;3.5668,2.9951,0;6.1769,4.4845,0;3.5744,4.4996,0;-2.741,-.8941,0;-2.3825,-.1057,0;5.2913,1.4882,0;-1.3756,-1.515,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.6569,-1.8128,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;6.3624,5.3094,0;6.8674,6.1726,0;7.0465,5.4885,0;6.2576,7.2431,0;5.2576,7.2489,0;5.7605,7.746,0;-.2192,-2.7612,0;-1.4669,1.7199,0;

Duplicates CHEMBL5189134

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189134.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189134.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189134.sdf

Formula	C₃₀H₄₁NO₄
MW	479.66
InChIKey	VUANWPCHEBGIDR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.36
logP	4.7373
PSA	77.84
MR	140.691
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.02101
PM7_Total_Energy_ev	-5605.49354
PM7_Electronic_Energy_ev	-58633.88325
PM7_Dipole_Debye	6.91883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	473.26
PM7_COSMO_Volue_cubic_ang	617.15
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	2.8942587451578823
OPENEYE_Name	4-[(~{E})-[(1~{S},2~{R},3~{S},4~{S},6~{R},7~{R},8~{R},14~{R})-3,6-dihydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-10-tricyclo[5.4.3.0^{1,8}]tetradecanylidene]methyl]-~{N},~{N}-dimethyl-benzamide
SMILES	c1cc(ccc1C=C2C(=O)C3C4(C2)CCC(C3(C(CC(C(C4C)O)(C=C)C)O)C)C)C(=O)N(C)C
Canonical_SMILES	C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@H]2C(=O)/C(=C/c1ccc(cc1)C(=O)N(C)C)/C3
InChI	1/C30H41NO4/c1-8-28(4)17-23(32)29(5)18(2)13-14-30(19(3)26(28)34)16-22(24(33)25(29)30)15-20-9-11-21(12-10-20)27(35)31(6)7/h8-12,15,18-19,23,25-26,32,34H,1,13-14,16-17H2,2-7H3
InChI_3D	1S/C30H41NO4/c1-8-28(4)17-23(32)29(5)18(2)13-14-30(19(3)26(28)34)16-22(24(33)25(29)30)15-20-9-11-21(12-10-20)27(35)31(6)7/h8-12,15,18-19,23,25-26,32,34H,1,13-14,16-17H2,2-7H3/b22-15+/t18-,19+,23-,25+,26+,28-,29+,30+/m1/s1
AuxInfo	1/0/N:9,25,26,27,28,29,30,11,1,2,3,4,14,15,10,13,16,18,19,5,6,7,20,8,17,21,12,22,24,23,31,34,32,35,33/E:(6,7)(9,10)(11,12)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;d9;s6;s7;;s14;;s8;s14;;s16;s19;s11s16s21;s13s15s17s19;s17s18s20;s18;s19;s22;s24;;;s12s29s30;d8;d12;s20;s21;s1;s2;s3;s4;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s34;s35;/rC:5.7359,3.2331,0;4.0009,3.2432,0;5.7417,4.2383,0;4.0067,4.2484,0;4.8655,2.7407,0;4.8771,4.751,0;3.9908,1.2457,0;3.8746,.199,0;-2.3342,-.6034,0;4.8597,1.7407,0;-1.4239,-1.0174,0;4.8829,5.751,0;3.0313,1.6795,0;.7822,-.0138,0;1.3162,.8993,0;.3693,-.9906,0;2.8433,-.0138,0;1.3055,-.9269,0;1.4261,1.3451,0;1.3351,-1.4301,0;.4374,.9708,0;;2.3221,.9012,0;2.3094,-.9269,0;1.6076,-2.6506,0;.4214,2.7779,0;-.7732,.6341,0;3.514,-2.1963,0;6.6149,5.741,0;5.7576,7.246,0;5.7518,6.246,0;4.6138,-.4745,0;4.0198,6.256,0;.2769,-2.8239,0;-1.2898,1.2523,0;6.167,2.98,0;3.5668,2.9951,0;6.1769,4.4845,0;3.5744,4.4996,0;-2.741,-.8941,0;-2.3825,-.1057,0;5.2913,1.4882,0;-1.3756,-1.515,0;2.6285,1.9758,0;3.2838,2.1111,0;.3979,-.3337,0;.4007,.3094,0;.8469,1.0718,0;1.4033,1.3917,0;.2868,-1.4837,0;-.1284,-1.0383,0;2.3433,-.011,0;.8353,-1.0969,0;1.7519,1.7244,0;1.6569,-1.8128,0;.3874,1.4683,0;2.1,-2.5643,0;1.1151,-2.7369,0;1.6939,-3.1431,0;.012,2.4909,0;.8308,3.065,0;.1343,3.1873,0;-.4562,1.0207,0;-1.0903,.2475,0;-1.1599,.9512,0;3.8767,-1.8521,0;3.8582,-2.559,0;3.1513,-2.5405,0;6.3624,5.3094,0;6.8674,6.1726,0;7.0465,5.4885,0;6.2576,7.2431,0;5.2576,7.2489,0;5.7605,7.746,0;-.2192,-2.7612,0;-1.4669,1.7199,0;
Duplicates	CHEMBL5189134
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189134.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189134.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189134.sdf