CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109050_p7 (9697)

Formula C₃₅H₅₆N₇O₇

MW 686.87

InChIKey ADLPRLDREQTPOB-DXJYYFSRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 105

Number_Heavy_Atoms 49

Number_Rings 2

Number_Bonds 106

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 14

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 2.36

logP 4.686

PSA 226.87

MR 187.539

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -176.55024

PM7_Total_Energy_ev -8421.32729

PM7_Electronic_Energy_ev -107762.84491

PM7_Dipole_Debye 16.2762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.405

PM7_LUMO_Energy_ev -3.15

PM7_COSMO_Area_square_ang 609.08

PM7_COSMO_Volue_cubic_ang 893.24

PM7_Electron_Affinity_ev 3.15

PM7_Ionization_Energy_ev 11.405

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -7.2775

PM7_Electronigativity_ev 7.2775

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 6.415748788612962

OPENEYE_Name diaminomethylene-[(4~{S})-4-[[(1~{R},2~{R})-2-[(2-ethoxy-2-oxo-ethyl)-(2-propylpentanoylamino)carbamoyl]cyclohexanecarbonyl]amino]-5,6-dioxo-6-(2-phenylethylamino)hexyl]ammonium

SMILES c1ccc(cc1)CCNC(=O)C(=O)C(CCC[NH+]=C(N)N)NC(=O)C2CCCCC2C(=O)N(CC(=O)OCC)NC(=O)C(CCC)CCC

Canonical_SMILES CCCC(C(=O)NN(C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C(=O)C(=O)NCCc1ccccc1)CCC[NH]=C(N)N)CC(=O)OCC)CCC

InChI 1/C35H55N7O7/c1-4-13-25(14-5-2)31(45)41-42(23-29(43)49-6-3)34(48)27-18-11-10-17-26(27)32(46)40-28(19-12-21-39-35(36)37)30(44)33(47)38-22-20-24-15-8-7-9-16-24/h7-9,15-16,25-28H,4-6,10-14,17-23H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)(H4,36,37,39)/p+1/fC35H56N7O7/h38-41H,36-37H2/q+1

InChI_3D 1S/C35H56N7O7/c1-4-13-25(14-5-2)31(45)41-42(23-29(43)49-6-3)34(48)27-18-11-10-17-26(27)32(46)40-28(19-12-21-39-35(36)37)30(44)33(47)38-22-20-24-15-8-7-9-16-24/h7-9,15-16,25-28,39H,4-6,10-14,17-23,36-37H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)/t26-,27-,28+/m1/s1

AuxInfo 1/1/N:20,21,22,25,26,33,1,2,3,14,15,27,29,30,4,5,16,17,28,23,31,32,24,6,35,18,19,34,12,7,11,9,8,10,13,37,38,39,36,40,41,42,48,43,47,45,44,46,49/E:(1,2)(4,5)(8,9)(13,14)(15,16)(36,37)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;s14;s14;s15;s9s16;s10s17s18;;;;s6;s12;s20;s21;;s27;s25;s26;s27;s23;s22;s7s28;s11s29s30;d13s31;s13;s13;s8s32;s9s34;s11;s10s24s41;d7;d8;d9;d10;d11;d12;s12s33;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s37;s38;s38;s39;s40;s41;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;.866,5.5104,0;3.232,6.1444,0;5.7597,6.7868,0;8.2648,7.6381,0;7.7494,5.043,0;.232,11.3405,0;5.2171,3.2952,0;5.9875,3.9328,0;4.2777,3.6382,0;5.8169,4.9234,0;4.1071,4.6288,0;4.8758,5.2764,0;11.359,6.9858,0;6.1807,10.0164,0;8.2341,2.442,0;0,3.0104,0;7.2546,5.9119,0;10.496,7.4909,0;7.0437,9.5113,0;.732,8.7425,0;1.232,7.8764,0;9.6329,7.996,0;7.9068,9.0062,0;.232,9.6085,0;0,4.0104,0;7.7392,3.3109,0;1.732,7.0104,0;8.7699,8.5011,0;-.268,10.4745,0;1.232,11.3405,0;-.268,12.2066,0;0,5.0104,0;2.232,6.1444,0;7.2648,7.644,0;6.7597,6.7809,0;0,7.0104,0;1.7321,5.0104,0;3.732,7.0104,0;5.2648,7.6558,0;8.7596,6.7691,0;8.7494,5.0371,0;7.2443,4.1799,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9658,2.863,0;5.5985,2.972,0;6.235,3.4983,0;6.4582,4.1015,0;3.7777,3.6397,0;4.1899,3.146,0;6.3169,4.9204,0;5.9076,5.4151,0;3.6369,4.4587,0;4.4934,5.5986,0;11.1065,6.5543,0;11.6116,7.4173,0;11.7906,6.7333,0;6.4332,10.4479,0;5.9281,9.5849,0;5.7492,10.269,0;7.7996,2.1945,0;8.6686,2.6894,0;8.4815,2.0075,0;.5,3.0104,0;-.5,3.0104,0;7.689,6.1594,0;6.8201,5.6645,0;10.7485,7.9224,0;10.2434,7.0594,0;6.7912,9.0798,0;7.2963,9.9428,0;1.1651,8.9925,0;.299,8.4925,0;1.6651,8.1264,0;.799,7.6264,0;9.8855,8.4275,0;9.3804,7.5645,0;8.1594,9.4377,0;7.6543,8.5747,0;-.201,9.3585,0;.6651,9.8585,0;-.5,4.0104,0;.5,4.0104,0;8.1737,3.5584,0;7.3047,3.0635,0;2.1651,7.2604,0;9.0224,8.9326,0;1.482,10.9075,0;1.482,11.7735,0;-.018,12.6396,0;-.768,12.2066,0;-.433,5.2604,0;1.9821,5.7114,0;7.0173,8.0784,0;-.768,10.4745,0;

Duplicates CHEMBL109050_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p7.sdf

Formula	C₃₅H₅₆N₇O₇
MW	686.87
InChIKey	ADLPRLDREQTPOB-DXJYYFSRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	105
Number_Heavy_Atoms	49
Number_Rings	2
Number_Bonds	106
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	14
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	2.36
logP	4.686
PSA	226.87
MR	187.539
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-176.55024
PM7_Total_Energy_ev	-8421.32729
PM7_Electronic_Energy_ev	-107762.84491
PM7_Dipole_Debye	16.2762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.405
PM7_LUMO_Energy_ev	-3.15
PM7_COSMO_Area_square_ang	609.08
PM7_COSMO_Volue_cubic_ang	893.24
PM7_Electron_Affinity_ev	3.15
PM7_Ionization_Energy_ev	11.405
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-7.2775
PM7_Electronigativity_ev	7.2775
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	6.415748788612962
OPENEYE_Name	diaminomethylene-[(4~{S})-4-[[(1~{R},2~{R})-2-[(2-ethoxy-2-oxo-ethyl)-(2-propylpentanoylamino)carbamoyl]cyclohexanecarbonyl]amino]-5,6-dioxo-6-(2-phenylethylamino)hexyl]ammonium
SMILES	c1ccc(cc1)CCNC(=O)C(=O)C(CCC[NH+]=C(N)N)NC(=O)C2CCCCC2C(=O)N(CC(=O)OCC)NC(=O)C(CCC)CCC
Canonical_SMILES	CCCC(C(=O)NN(C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C(=O)C(=O)NCCc1ccccc1)CCC[NH]=C(N)N)CC(=O)OCC)CCC
InChI	1/C35H55N7O7/c1-4-13-25(14-5-2)31(45)41-42(23-29(43)49-6-3)34(48)27-18-11-10-17-26(27)32(46)40-28(19-12-21-39-35(36)37)30(44)33(47)38-22-20-24-15-8-7-9-16-24/h7-9,15-16,25-28H,4-6,10-14,17-23H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)(H4,36,37,39)/p+1/fC35H56N7O7/h38-41H,36-37H2/q+1
InChI_3D	1S/C35H56N7O7/c1-4-13-25(14-5-2)31(45)41-42(23-29(43)49-6-3)34(48)27-18-11-10-17-26(27)32(46)40-28(19-12-21-39-35(36)37)30(44)33(47)38-22-20-24-15-8-7-9-16-24/h7-9,15-16,25-28,39H,4-6,10-14,17-23,36-37H2,1-3H3,(H,38,47)(H,40,46)(H,41,45)/t26-,27-,28+/m1/s1
AuxInfo	1/1/N:20,21,22,25,26,33,1,2,3,14,15,27,29,30,4,5,16,17,28,23,31,32,24,6,35,18,19,34,12,7,11,9,8,10,13,37,38,39,36,40,41,42,48,43,47,45,44,46,49/E:(1,2)(4,5)(8,9)(13,14)(15,16)(36,37)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;s14;s14;s15;s9s16;s10s17s18;;;;s6;s12;s20;s21;;s27;s25;s26;s27;s23;s22;s7s28;s11s29s30;d13s31;s13;s13;s8s32;s9s34;s11;s10s24s41;d7;d8;d9;d10;d11;d12;s12s33;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s37;s37;s38;s38;s39;s40;s41;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,6.5104,0;.866,5.5104,0;3.232,6.1444,0;5.7597,6.7868,0;8.2648,7.6381,0;7.7494,5.043,0;.232,11.3405,0;5.2171,3.2952,0;5.9875,3.9328,0;4.2777,3.6382,0;5.8169,4.9234,0;4.1071,4.6288,0;4.8758,5.2764,0;11.359,6.9858,0;6.1807,10.0164,0;8.2341,2.442,0;0,3.0104,0;7.2546,5.9119,0;10.496,7.4909,0;7.0437,9.5113,0;.732,8.7425,0;1.232,7.8764,0;9.6329,7.996,0;7.9068,9.0062,0;.232,9.6085,0;0,4.0104,0;7.7392,3.3109,0;1.732,7.0104,0;8.7699,8.5011,0;-.268,10.4745,0;1.232,11.3405,0;-.268,12.2066,0;0,5.0104,0;2.232,6.1444,0;7.2648,7.644,0;6.7597,6.7809,0;0,7.0104,0;1.7321,5.0104,0;3.732,7.0104,0;5.2648,7.6558,0;8.7596,6.7691,0;8.7494,5.0371,0;7.2443,4.1799,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9658,2.863,0;5.5985,2.972,0;6.235,3.4983,0;6.4582,4.1015,0;3.7777,3.6397,0;4.1899,3.146,0;6.3169,4.9204,0;5.9076,5.4151,0;3.6369,4.4587,0;4.4934,5.5986,0;11.1065,6.5543,0;11.6116,7.4173,0;11.7906,6.7333,0;6.4332,10.4479,0;5.9281,9.5849,0;5.7492,10.269,0;7.7996,2.1945,0;8.6686,2.6894,0;8.4815,2.0075,0;.5,3.0104,0;-.5,3.0104,0;7.689,6.1594,0;6.8201,5.6645,0;10.7485,7.9224,0;10.2434,7.0594,0;6.7912,9.0798,0;7.2963,9.9428,0;1.1651,8.9925,0;.299,8.4925,0;1.6651,8.1264,0;.799,7.6264,0;9.8855,8.4275,0;9.3804,7.5645,0;8.1594,9.4377,0;7.6543,8.5747,0;-.201,9.3585,0;.6651,9.8585,0;-.5,4.0104,0;.5,4.0104,0;8.1737,3.5584,0;7.3047,3.0635,0;2.1651,7.2604,0;9.0224,8.9326,0;1.482,10.9075,0;1.482,11.7735,0;-.018,12.6396,0;-.768,12.2066,0;-.433,5.2604,0;1.9821,5.7114,0;7.0173,8.0784,0;-.768,10.4745,0;
Duplicates	CHEMBL109050_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109050_p7.sdf