CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195311 (2538009)

Formula C₄₄H₆₈N₂O₅

MW 705.03

InChIKey JVXVJAFZZXJQQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 124

Rotat_Bonds 16

Unbranched_Chain 11

Chiral_Centers 11

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 9.06

logP 9.5555

PSA 90.65

MR 207.102

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.64883

PM7_Total_Energy_ev -8172.17014

PM7_Electronic_Energy_ev -114812.45078

PM7_Dipole_Debye 9.00257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev 0.733

PM7_COSMO_Area_square_ang 616.61

PM7_COSMO_Volue_cubic_ang 946.64

PM7_Electron_Affinity_ev -0.733

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 9.996

PM7_Global_Hardness_ev 4.998

PM7_Global_Softness_ev 0.2000800320128051

PM7_Chemical_Potential_ev -4.265

PM7_Electronigativity_ev 4.265

PM7_Back_Donation_Energy_ev -1.2495

PM7_Electrophilicity_ev 1.819750400160064

OPENEYE_Name 10-(4-methylimidazol-1-yl)decyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate

SMILES c1c(ncn1CCCCCCCCCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C)C

Canonical_SMILES O=C1O[C@@H]2C[C@@H]3[C@H]4[C@@H](CC[C@@]4(CC[C@]3([C@]3([C@H]2[C@]([C@@H](C1)O)(C)[C@@H](CC3)C(=C)C)C)C)C(=O)OCCCCCCCCCCn1cnc(c1)C)C(=C)C

InChI 1/C44H68N2O5/c1-29(2)32-17-20-44(40(49)50-24-16-14-12-10-9-11-13-15-23-46-27-31(5)45-28-46)22-21-41(6)34(38(32)44)25-35-39-42(41,7)19-18-33(30(3)4)43(39,8)36(47)26-37(48)51-35/h27-28,32-36,38-39,47H,1,3,9-26H2,2,4-8H3

InChI_3D 1S/C44H68N2O5/c1-29(2)32-17-20-44(40(49)50-24-16-14-12-10-9-11-13-15-23-46-27-31(5)45-28-46)22-21-41(6)34(38(32)44)25-35-39-42(41,7)19-18-33(30(3)4)43(39,8)36(47)26-37(48)51-35/h27-28,32-36,38-39,47H,1,3,9-26H2,2,4-8H3/t32-,33-,34+,35+,36+,38+,39-,41+,42+,43+,44-/m0/s1

AuxInfo 1/0/N:5,30,6,31,29,32,33,34,35,36,37,38,39,40,41,42,11,12,15,13,16,14,43,44,17,10,1,2,7,8,3,18,19,20,23,24,4,21,22,9,26,27,28,25,45,46,50,47,48,51,49/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s3;s7;s8;s26;s27;s28;;s35;s35;s36;s37;s38;s39;s40;s41;s42;d2s3;s1s2s43;d4;d9;s4s23;s24;s9s44;s1;s2;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s50;/rC:;1.6196,0,0;.3065,-.9519,0;-1.527,19.4112,0;3.4081,15.9211,0;-6.3123,16.4979,0;2.5982,16.5077,0;-5.8753,17.3974,0;-.0775,12.8394,0;-2.5112,19.5882,0;1.5019,14.9282,0;-4.2328,16.5274,0;.8339,14.184,0;-.9931,14.1812,0;-3.4229,15.9409,0;-1.8031,14.7678,0;-.6841,17.1653,0;1.0006,15.7934,0;-4.1298,17.5221,0;-.7871,16.1706,0;.0228,15.584,0;-2.407,17.3437,0;-1.494,17.7518,0;-3.2633,18.9292,0;-.0802,14.5894,0;-1.7001,15.7625,0;-2.51,16.349,0;-3.2169,17.9302,0;-.2824,-1.7601,0;2.7012,17.5024,0;-6.4358,18.2255,0;-.8901,15.1759,0;-2.6902,14.6083,0;-3.3199,16.9356,0;.7984,6.3407,0;.7969,7.3407,0;.7999,5.3407,0;.7954,8.3407,0;.8015,4.3407,0;.7938,9.3407,0;.803,3.3407,0;.7923,10.3407,0;.8045,2.3407,0;.7908,11.3407,0;1.3079,-.9519,0;.8072,.5907,0;-.9404,20.2211,0;-.9428,12.338,0;-1.0518,18.5313,0;-4.0949,20.4689,0;.7892,12.3407,0;-.4756,.1543,0;2.0953,.1539,0;3.8646,16.1252,0;3.3566,15.4238,0;-6.8111,16.4623,0;-6.0321,16.0838,0;-2.3154,20.0483,0;-2.9162,19.8815,0;1.8371,14.5571,0;1.906,15.2227,0;-4.7136,16.6645,0;-4.4513,16.0777,0;.5846,13.7506,0;1.2389,13.8907,0;-1.3523,13.8334,0;-.7129,13.7671,0;-3.782,15.593,0;-3.1427,15.5268,0;-2.2839,14.9049,0;-2.0216,14.318,0;-.2033,17.0282,0;-.4656,17.615,0;.8454,16.2687,0;-4.2515,18.0071,0;-1.1921,16.4639,0;.126,16.0733,0;-2.3928,17.8435,0;-1.5455,17.2545,0;-3.745,18.7954,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;2.2039,17.5539,0;3.1986,17.4509,0;2.7527,17.9997,0;-6.8499,17.9453,0;-6.0217,18.5058,0;-6.716,18.6396,0;-1.1834,14.771,0;-.5969,15.5809,0;-.4852,14.8826,0;-3.1876,14.6598,0;-2.1929,14.5568,0;-2.7417,14.111,0;-3.8172,16.9871,0;-2.8225,16.884,0;-3.3714,16.4382,0;.2984,6.3399,0;1.2984,6.3415,0;.2969,7.3399,0;1.2969,7.3415,0;1.2999,5.3415,0;.2999,5.3399,0;.2954,8.3399,0;1.2954,8.3415,0;1.3015,4.3415,0;.3015,4.3399,0;.2938,9.3399,0;1.2938,9.3415,0;1.303,3.3415,0;.303,3.3399,0;.2923,10.3399,0;1.2923,10.3415,0;1.3045,2.3415,0;.3045,2.3399,0;.2908,11.3399,0;1.2908,11.3415,0;-4.5947,20.4831,0;

Duplicates CHEMBL5195311

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195311.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195311.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195311.sdf

Formula	C₄₄H₆₈N₂O₅
MW	705.03
InChIKey	JVXVJAFZZXJQQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	124
Rotat_Bonds	16
Unbranched_Chain	11
Chiral_Centers	11
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	9.06
logP	9.5555
PSA	90.65
MR	207.102
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.64883
PM7_Total_Energy_ev	-8172.17014
PM7_Electronic_Energy_ev	-114812.45078
PM7_Dipole_Debye	9.00257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	0.733
PM7_COSMO_Area_square_ang	616.61
PM7_COSMO_Volue_cubic_ang	946.64
PM7_Electron_Affinity_ev	-0.733
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	9.996
PM7_Global_Hardness_ev	4.998
PM7_Global_Softness_ev	0.2000800320128051
PM7_Chemical_Potential_ev	-4.265
PM7_Electronigativity_ev	4.265
PM7_Back_Donation_Energy_ev	-1.2495
PM7_Electrophilicity_ev	1.819750400160064
OPENEYE_Name	10-(4-methylimidazol-1-yl)decyl (1~{R},2~{R},5~{S},8~{R},9~{R},10~{R},12~{R},16~{R},17~{S},18~{S},21~{S})-16-hydroxy-8,18-diisopropenyl-1,2,17-trimethyl-14-oxo-13-oxapentacyclo[10.8.1.0^{2,10}.0^{5,9}.0^{17,21}]henicosane-5-carboxylate
SMILES	c1c(ncn1CCCCCCCCCCOC(=O)C23CCC(C2C4CC5C6C(C4(CC3)C)(CCC(C6(C(CC(=O)O5)O)C)C(=C)C)C)C(=C)C)C
Canonical_SMILES	O=C1O[C@@H]2C[C@@H]3[C@H]4[C@@H](CC[C@@]4(CC[C@]3([C@]3([C@H]2[C@]([C@@H](C1)O)(C)[C@@H](CC3)C(=C)C)C)C)C(=O)OCCCCCCCCCCn1cnc(c1)C)C(=C)C
InChI	1/C44H68N2O5/c1-29(2)32-17-20-44(40(49)50-24-16-14-12-10-9-11-13-15-23-46-27-31(5)45-28-46)22-21-41(6)34(38(32)44)25-35-39-42(41,7)19-18-33(30(3)4)43(39,8)36(47)26-37(48)51-35/h27-28,32-36,38-39,47H,1,3,9-26H2,2,4-8H3
InChI_3D	1S/C44H68N2O5/c1-29(2)32-17-20-44(40(49)50-24-16-14-12-10-9-11-13-15-23-46-27-31(5)45-28-46)22-21-41(6)34(38(32)44)25-35-39-42(41,7)19-18-33(30(3)4)43(39,8)36(47)26-37(48)51-35/h27-28,32-36,38-39,47H,1,3,9-26H2,2,4-8H3/t32-,33-,34+,35+,36+,38+,39-,41+,42+,43+,44-/m0/s1
AuxInfo	1/0/N:5,30,6,31,29,32,33,34,35,36,37,38,39,40,41,42,11,12,15,13,16,14,43,44,17,10,1,2,7,8,3,18,19,20,23,24,4,21,22,9,26,27,28,25,45,46,50,47,48,51,49/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;d5;d6;;s4;;;s11;;s12;s14;;s7s11;s8s12;s17;s18s20;;s17s22;s10;s9s13s14s21;s16s20;s15s22s26;s19s22s24;s3;s7;s8;s26;s27;s28;;s35;s35;s36;s37;s38;s39;s40;s41;s42;d2s3;s1s2s43;d4;d9;s4s23;s24;s9s44;s1;s2;s5;s5;s6;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s50;/rC:;1.6196,0,0;.3065,-.9519,0;-1.527,19.4112,0;3.4081,15.9211,0;-6.3123,16.4979,0;2.5982,16.5077,0;-5.8753,17.3974,0;-.0775,12.8394,0;-2.5112,19.5882,0;1.5019,14.9282,0;-4.2328,16.5274,0;.8339,14.184,0;-.9931,14.1812,0;-3.4229,15.9409,0;-1.8031,14.7678,0;-.6841,17.1653,0;1.0006,15.7934,0;-4.1298,17.5221,0;-.7871,16.1706,0;.0228,15.584,0;-2.407,17.3437,0;-1.494,17.7518,0;-3.2633,18.9292,0;-.0802,14.5894,0;-1.7001,15.7625,0;-2.51,16.349,0;-3.2169,17.9302,0;-.2824,-1.7601,0;2.7012,17.5024,0;-6.4358,18.2255,0;-.8901,15.1759,0;-2.6902,14.6083,0;-3.3199,16.9356,0;.7984,6.3407,0;.7969,7.3407,0;.7999,5.3407,0;.7954,8.3407,0;.8015,4.3407,0;.7938,9.3407,0;.803,3.3407,0;.7923,10.3407,0;.8045,2.3407,0;.7908,11.3407,0;1.3079,-.9519,0;.8072,.5907,0;-.9404,20.2211,0;-.9428,12.338,0;-1.0518,18.5313,0;-4.0949,20.4689,0;.7892,12.3407,0;-.4756,.1543,0;2.0953,.1539,0;3.8646,16.1252,0;3.3566,15.4238,0;-6.8111,16.4623,0;-6.0321,16.0838,0;-2.3154,20.0483,0;-2.9162,19.8815,0;1.8371,14.5571,0;1.906,15.2227,0;-4.7136,16.6645,0;-4.4513,16.0777,0;.5846,13.7506,0;1.2389,13.8907,0;-1.3523,13.8334,0;-.7129,13.7671,0;-3.782,15.593,0;-3.1427,15.5268,0;-2.2839,14.9049,0;-2.0216,14.318,0;-.2033,17.0282,0;-.4656,17.615,0;.8454,16.2687,0;-4.2515,18.0071,0;-1.1921,16.4639,0;.126,16.0733,0;-2.3928,17.8435,0;-1.5455,17.2545,0;-3.745,18.7954,0;-.6865,-1.4657,0;.1218,-2.0546,0;-.5768,-2.1643,0;2.2039,17.5539,0;3.1986,17.4509,0;2.7527,17.9997,0;-6.8499,17.9453,0;-6.0217,18.5058,0;-6.716,18.6396,0;-1.1834,14.771,0;-.5969,15.5809,0;-.4852,14.8826,0;-3.1876,14.6598,0;-2.1929,14.5568,0;-2.7417,14.111,0;-3.8172,16.9871,0;-2.8225,16.884,0;-3.3714,16.4382,0;.2984,6.3399,0;1.2984,6.3415,0;.2969,7.3399,0;1.2969,7.3415,0;1.2999,5.3415,0;.2999,5.3399,0;.2954,8.3399,0;1.2954,8.3415,0;1.3015,4.3415,0;.3015,4.3399,0;.2938,9.3399,0;1.2938,9.3415,0;1.303,3.3415,0;.303,3.3399,0;.2923,10.3399,0;1.2923,10.3415,0;1.3045,2.3415,0;.3045,2.3399,0;.2908,11.3399,0;1.2908,11.3415,0;-4.5947,20.4831,0;
Duplicates	CHEMBL5195311
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195311.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195311.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195311.sdf