CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194267_p0 (2536868)

Formula C₄₃H₆₀N₂O₅

MW 684.96

InChIKey DGIUQLCDWHUCHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 116

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.95

logP 8.4761

PSA 103.78

MR 200.678

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.98172

PM7_Total_Energy_ev -7940.20181

PM7_Electronic_Energy_ev -104723.13092

PM7_Dipole_Debye 5.94634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.219

PM7_LUMO_Energy_ev -0.03

PM7_COSMO_Area_square_ang 614.49

PM7_COSMO_Volue_cubic_ang 891.09

PM7_Electron_Affinity_ev 0.03

PM7_Ionization_Energy_ev 8.219

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -4.1245

PM7_Electronigativity_ev 4.1245

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 2.0773599035291244

OPENEYE_Name 3-[3-(2-aminoethyl)indol-1-yl]propyl (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 c1ccc2c(c1)c(cn2CCCOC(=O)C34CCC(C3C5CC6C7C(C5(CC4)C)(CCC(C7(C(CC(=O)O6)O)C)C(=C)C)C)C(=C)C)CCN

Canonical_SMILES NCCc1cn(c2c1cccc2)CCCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]([C@]3([C@H]1[C@@H](C2)OC(=O)C[C@H]3O)C)C(=C)C)C(=C)C

InChI 1/C43H60N2O5/c1-26(2)29-13-17-43(39(48)49-22-10-21-45-25-28(15-20-44)30-11-8-9-12-33(30)45)19-18-40(5)32(37(29)43)23-34-38-41(40,6)16-14-31(27(3)4)42(38,7)35(46)24-36(47)50-34/h8-9,11-12,25,29,31-32,34-35,37-38,46H,1,3,10,13-24,44H2,2,4-7H3

InChI_3D 1S/C43H60N2O5/c1-26(2)29-13-17-43(39(48)49-22-10-21-45-25-28(15-20-44)30-11-8-9-12-33(30)45)19-18-40(5)32(37(29)43)23-34-38-41(40,6)16-14-31(27(3)4)42(38,7)35(46)24-36(47)50-34/h8-9,11-12,25,29,31-32,34-35,37-38,46H,1,3,10,13-24,44H2,2,4-7H3/t29-,31-,32+,34+,35+,37+,38-,40+,41+,42+,43-/m0/s1

AuxInfo 1/0/N:10,34,11,35,36,37,38,1,2,40,3,4,16,17,39,20,18,21,19,42,41,43,22,15,5,12,13,7,23,6,24,25,8,28,29,9,26,27,14,31,32,33,30,45,44,49,46,47,50,48/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;d10;d11;;s9;;;s16;;s17;s19;;s12s16;s13s17;s22;s23s25;;s22s27;s15;s14s18s19s26;s21s25;s20s27s31;s24s27s29;s12;s13;s31;s32;s33;s7;;s40;s39;s40;s5s8s41;s42;d9;d14;s9s28;s29;s14s43;s1;s2;s3;s4;s5;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s45;s45;s49;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.3083,11.1366,0;3.698,10.6207,0;11.9658,6.8927,0;3.4901,9.6425,0;11.8266,7.883,0;4.908,5.3291,0;9.2993,11.0024,0;4.0475,7.8024,0;9.9961,7.5604,0;4.4542,6.8889,0;6.1919,6.3243,0;9.045,7.2514,0;7.1429,6.6333,0;6.8156,9.2587,0;4.7906,8.4716,0;10.204,8.5386,0;6.6077,8.2806,0;5.6566,7.9716,0;8.5098,8.8987,0;7.7666,9.5678,0;9.8122,10.1439,0;5.4487,6.9934,0;7.3508,7.6115,0;8.3019,7.9205,0;9.4608,9.2077,0;2.539,9.3335,0;12.6146,8.4987,0;6.3998,7.3024,0;7.9381,6.2087,0;9.2529,8.2295,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;3.3117,-2.2146,0;3.6208,4.1701,0;2.6938,1.3169,0;3.6207,-3.1657,0;7.9993,12.0876,0;5.5771,4.5859,0;7.5856,10.4455,0;11.0771,11.3533,0;3.9298,5.1211,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.3264,10.9552,0;4.1735,10.7752,0;11.5718,6.5849,0;12.4294,6.7054,0;9.2545,11.5003,0;9.7748,11.1569,0;3.6145,7.5524,0;3.7536,8.2069,0;10.4958,7.543,0;10.0657,7.0653,0;4.5582,6.3998,0;3.9787,6.7344,0;6.4266,5.8828,0;5.7979,6.0165,0;9.2798,6.8099,0;8.651,6.9435,0;7.6426,6.6159,0;7.2125,6.1382,0;6.3159,9.2762,0;6.746,9.7539,0;5.0845,8.8761,0;10.469,8.9626,0;7.0832,8.4351,0;5.7089,8.4688,0;8.0343,8.7441,0;8.2293,9.7574,0;10.2295,9.8685,0;2.6935,8.858,0;2.3845,9.809,0;2.0635,9.179,0;12.9224,8.1047,0;12.3067,8.8927,0;13.0086,8.8065,0;6.5543,6.8269,0;6.2453,7.778,0;5.9243,7.1479,0;8.4271,6.1048,0;7.449,6.3127,0;7.8341,5.7197,0;9.742,8.1256,0;8.7639,8.3335,0;9.149,7.7405,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8363,3.3735,0;3.7873,3.0645,0;2.5273,2.4225,0;3.4783,2.1135,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1453,4.3246,0;4.0963,4.0156,0;3.2861,-3.5373,0;4.1098,-3.2697,0;11.557,11.2131,0;

Duplicates CHEMBL5194267_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194267_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194267_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194267_p0.sdf

Formula	C₄₃H₆₀N₂O₅
MW	684.96
InChIKey	DGIUQLCDWHUCHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	116
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.95
logP	8.4761
PSA	103.78
MR	200.678
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.98172
PM7_Total_Energy_ev	-7940.20181
PM7_Electronic_Energy_ev	-104723.13092
PM7_Dipole_Debye	5.94634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.219
PM7_LUMO_Energy_ev	-0.03
PM7_COSMO_Area_square_ang	614.49
PM7_COSMO_Volue_cubic_ang	891.09
PM7_Electron_Affinity_ev	0.03
PM7_Ionization_Energy_ev	8.219
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-4.1245
PM7_Electronigativity_ev	4.1245
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	2.0773599035291244
OPENEYE_Name	3-[3-(2-aminoethyl)indol-1-yl]propyl (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	c1ccc2c(c1)c(cn2CCCOC(=O)C34CCC(C3C5CC6C7C(C5(CC4)C)(CCC(C7(C(CC(=O)O6)O)C)C(=C)C)C)C(=C)C)CCN
Canonical_SMILES	NCCc1cn(c2c1cccc2)CCCOC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@H]([C@]3([C@H]1[C@@H](C2)OC(=O)C[C@H]3O)C)C(=C)C)C(=C)C
InChI	1/C43H60N2O5/c1-26(2)29-13-17-43(39(48)49-22-10-21-45-25-28(15-20-44)30-11-8-9-12-33(30)45)19-18-40(5)32(37(29)43)23-34-38-41(40,6)16-14-31(27(3)4)42(38,7)35(46)24-36(47)50-34/h8-9,11-12,25,29,31-32,34-35,37-38,46H,1,3,10,13-24,44H2,2,4-7H3
InChI_3D	1S/C43H60N2O5/c1-26(2)29-13-17-43(39(48)49-22-10-21-45-25-28(15-20-44)30-11-8-9-12-33(30)45)19-18-40(5)32(37(29)43)23-34-38-41(40,6)16-14-31(27(3)4)42(38,7)35(46)24-36(47)50-34/h8-9,11-12,25,29,31-32,34-35,37-38,46H,1,3,10,13-24,44H2,2,4-7H3/t29-,31-,32+,34+,35+,37+,38-,40+,41+,42+,43-/m0/s1
AuxInfo	1/0/N:10,34,11,35,36,37,38,1,2,40,3,4,16,17,39,20,18,21,19,42,41,43,22,15,5,12,13,7,23,6,24,25,8,28,29,9,26,27,14,31,32,33,30,45,44,49,46,47,50,48/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;d10;d11;;s9;;;s16;;s17;s19;;s12s16;s13s17;s22;s23s25;;s22s27;s15;s14s18s19s26;s21s25;s20s27s31;s24s27s29;s12;s13;s31;s32;s33;s7;;s40;s39;s40;s5s8s41;s42;d9;d14;s9s28;s29;s14s43;s1;s2;s3;s4;s5;s10;s10;s11;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s45;s45;s49;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;8.3083,11.1366,0;3.698,10.6207,0;11.9658,6.8927,0;3.4901,9.6425,0;11.8266,7.883,0;4.908,5.3291,0;9.2993,11.0024,0;4.0475,7.8024,0;9.9961,7.5604,0;4.4542,6.8889,0;6.1919,6.3243,0;9.045,7.2514,0;7.1429,6.6333,0;6.8156,9.2587,0;4.7906,8.4716,0;10.204,8.5386,0;6.6077,8.2806,0;5.6566,7.9716,0;8.5098,8.8987,0;7.7666,9.5678,0;9.8122,10.1439,0;5.4487,6.9934,0;7.3508,7.6115,0;8.3019,7.9205,0;9.4608,9.2077,0;2.539,9.3335,0;12.6146,8.4987,0;6.3998,7.3024,0;7.9381,6.2087,0;9.2529,8.2295,0;3.0028,-1.2636,0;3.3118,3.219,0;3.0028,2.268,0;3.3117,-2.2146,0;3.6208,4.1701,0;2.6938,1.3169,0;3.6207,-3.1657,0;7.9993,12.0876,0;5.5771,4.5859,0;7.5856,10.4455,0;11.0771,11.3533,0;3.9298,5.1211,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.3264,10.9552,0;4.1735,10.7752,0;11.5718,6.5849,0;12.4294,6.7054,0;9.2545,11.5003,0;9.7748,11.1569,0;3.6145,7.5524,0;3.7536,8.2069,0;10.4958,7.543,0;10.0657,7.0653,0;4.5582,6.3998,0;3.9787,6.7344,0;6.4266,5.8828,0;5.7979,6.0165,0;9.2798,6.8099,0;8.651,6.9435,0;7.6426,6.6159,0;7.2125,6.1382,0;6.3159,9.2762,0;6.746,9.7539,0;5.0845,8.8761,0;10.469,8.9626,0;7.0832,8.4351,0;5.7089,8.4688,0;8.0343,8.7441,0;8.2293,9.7574,0;10.2295,9.8685,0;2.6935,8.858,0;2.3845,9.809,0;2.0635,9.179,0;12.9224,8.1047,0;12.3067,8.8927,0;13.0086,8.8065,0;6.5543,6.8269,0;6.2453,7.778,0;5.9243,7.1479,0;8.4271,6.1048,0;7.449,6.3127,0;7.8341,5.7197,0;9.742,8.1256,0;8.7639,8.3335,0;9.149,7.7405,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8363,3.3735,0;3.7873,3.0645,0;2.5273,2.4225,0;3.4783,2.1135,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1453,4.3246,0;4.0963,4.0156,0;3.2861,-3.5373,0;4.1098,-3.2697,0;11.557,11.2131,0;
Duplicates	CHEMBL5194267_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194267_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194267_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194267_p0.sdf