CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199975_p7 (2542971)

Formula C₄₀H₆₄ClN₅O₈

MW 778.43

InChIKey OJMZCIFNMVHONL-JVIHBZFFNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 121

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 13

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.2

logP 3.4489

PSA 171.19

MR 214.933

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.87133

PM7_Total_Energy_ev -9337.68454

PM7_Electronic_Energy_ev -131692.28833

PM7_Dipole_Debye 10.48684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev 0.37

PM7_COSMO_Area_square_ang 624.28

PM7_COSMO_Volue_cubic_ang 972.54

PM7_Electron_Affinity_ev -0.37

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -4.191

PM7_Electronigativity_ev 4.191

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 1.9255076737557553

OPENEYE_Name (2~{S})-3-(2-chlorophenyl)-2-[[(2~{R},3~{R})-3-methoxy-3-[(1~{S},3~{S},5~{S})-2-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylammonio)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-propanoyl]amino]propanoate

SMILES c1ccc(c(c1)CC(C(=O)[O-])NC(=O)C(C)C(C2CC3CC3N2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH2+]C)C)OC)OC)Cl

Canonical_SMILES C[NH2+][C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1Cl)C)OC)OC)[C@H](CC)C)C)C(C)C)C(C)C

InChI 1/C40H64ClN5O8/c1-12-23(6)35(45(9)39(50)34(22(4)5)44-38(49)33(42-8)21(2)3)31(53-10)20-32(47)46-29-18-26(29)19-30(46)36(54-11)24(7)37(48)43-28(40(51)52)17-25-15-13-14-16-27(25)41/h13-16,21-24,26,28-31,33-36,42H,12,17-20H2,1-11H3,(H,43,48)(H,44,49)(H,51,52)/f/h42-44H

InChI_3D 1S/C40H64ClN5O8/c1-12-23(6)35(45(9)39(50)34(22(4)5)44-38(49)33(42-8)21(2)3)31(53-10)20-32(47)46-29-18-26(29)19-30(46)36(54-11)24(7)37(48)43-28(40(51)52)17-25-15-13-14-16-27(25)41/h13-16,21-24,26,28-31,33-36,42H,12,17-20H2,1-11H3,(H,43,48)(H,44,49)(H,51,52)/p+1/t23-,24+,26-,28-,29-,30-,31+,33-,34-,35-,36+/m0/s1

AuxInfo 1/1/N:17,19,20,21,22,23,18,24,25,27,26,30,1,2,3,4,28,12,13,29,36,37,38,31,5,14,6,34,15,16,40,7,32,33,39,35,8,9,10,11,54,44,43,42,45,41,46,47,48,49,50,51,53,52/E:(2,3)(4,5)(51,52)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOO-OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12s13;s12s14;s13;;;;;;;;;;;;s5;s7;s17;s8s18;s9;s10;s11s28;s16s31;s19s20s32;s21s22s33;s23s30;s38;s29s39;s7s15s16;s9s33;s8s34;s24s32;s10s25s39;d7;d8;d9;d10;d11;s11;s26s35;s27s40;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s44;/rC:-6.5064,-5.8507,0;-6.3042,-6.83,0;-5.7632,-5.1815,0;-5.3491,-7.1435,0;-4.8081,-5.4949,0;-4.5962,-6.4775,0;.2789,-1.7601,0;-2.7867,-2.5093,0;6.371,-3.4952,0;3.9806,-3.6292,0;-2.6527,-4.8998,0;2.405,-.0001,0;.5879,.809,0;1.5389,.5,0;1.5389,-.5,0;;1.4694,-6.0709,0;-2.7127,-1.0971,0;8.4525,-4.3122,0;8.5264,-2.9,0;4.7977,-1.5478,0;6.21,-1.6217,0;3.6248,-5.4756,0;5.554,-5.5766,0;2.8216,-2.3421,0;-2.6388,.3152,0;.131,-4.5846,0;-4.065,-4.8258,0;.9481,-2.5032,0;2.2125,-5.4017,0;-2.0436,-1.8402,0;7.0402,-4.2383,0;4.7237,-2.96,0;-3.3219,-4.1566,0;-1.3005,-1.171,0;7.7833,-3.5691,0;5.4668,-2.2909,0;2.9556,-4.7325,0;2.2864,-3.9894,0;1.6173,-3.2463,0;.5879,-.809,0;5.3929,-3.7031,0;-2.5788,-3.4875,0;6.2971,-4.9075,0;3.0295,-3.3202,0;-.6992,-1.968,0;-3.7378,-2.2004,0;6.68,-2.5441,0;4.1886,-4.6073,0;-2.9617,-5.8508,0;-1.6746,-4.6918,0;-1.9696,-.4279,0;.8742,-3.9155,0;-3.6461,-6.7893,0;-6.9815,-5.6948,0;-6.6772,-7.163,0;-5.8665,-4.6923,0;-5.248,-7.6331,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;1.7423,.9568,0;1.7422,-.9568,0;-.3716,.3346,0;1.1348,-5.6993,0;1.804,-6.4424,0;1.0978,-6.4054,0;-2.3412,-.7625,0;-3.0843,-1.4316,0;-3.0473,-.7255,0;8.0809,-4.6468,0;8.824,-3.9776,0;8.7871,-4.6838,0;8.861,-3.2715,0;8.1918,-2.5284,0;8.898,-2.5654,0;4.4261,-1.8823,0;5.1692,-1.2132,0;4.4631,-1.1762,0;6.5445,-1.9932,0;5.8754,-1.2501,0;6.5815,-1.2871,0;3.2532,-5.8102,0;3.9963,-5.141,0;3.9594,-5.8472,0;5.8886,-5.9482,0;5.2194,-5.2051,0;5.1824,-5.9112,0;3.3107,-2.2381,0;2.3325,-2.4461,0;2.7176,-1.853,0;-2.2672,.6498,0;-3.0103,-.0194,0;-2.9734,.6868,0;.4656,-4.9562,0;-.2035,-4.2131,0;-.2405,-4.9192,0;-4.3996,-4.4542,0;-3.7304,-5.1973,0;.5765,-2.8378,0;1.3197,-2.1686,0;2.5471,-5.7732,0;1.8779,-5.0301,0;-1.709,-2.2117,0;7.3748,-4.6098,0;4.3891,-2.5885,0;-3.6565,-3.7851,0;-.9659,-1.5426,0;7.4487,-3.1976,0;5.8014,-2.6624,0;3.3272,-4.3979,0;1.9149,-4.324,0;1.9888,-2.9117,0;5.2384,-4.1787,0;-2.1032,-3.642,0;5.9625,-4.5359,0;6.6317,-5.279,0;

Duplicates CHEMBL5199975_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p7.sdf

Formula	C₄₀H₆₄ClN₅O₈
MW	778.43
InChIKey	OJMZCIFNMVHONL-JVIHBZFFNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	121
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	13
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.2
logP	3.4489
PSA	171.19
MR	214.933
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.87133
PM7_Total_Energy_ev	-9337.68454
PM7_Electronic_Energy_ev	-131692.28833
PM7_Dipole_Debye	10.48684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	0.37
PM7_COSMO_Area_square_ang	624.28
PM7_COSMO_Volue_cubic_ang	972.54
PM7_Electron_Affinity_ev	-0.37
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-4.191
PM7_Electronigativity_ev	4.191
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	1.9255076737557553
OPENEYE_Name	(2~{S})-3-(2-chlorophenyl)-2-[[(2~{R},3~{R})-3-methoxy-3-[(1~{S},3~{S},5~{S})-2-[(3~{R},4~{S},5~{S})-3-methoxy-5-methyl-4-[methyl-[(2~{S})-3-methyl-2-[[(2~{S})-3-methyl-2-(methylammonio)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-propanoyl]amino]propanoate
SMILES	c1ccc(c(c1)CC(C(=O)[O-])NC(=O)C(C)C(C2CC3CC3N2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)[NH2+]C)C)OC)OC)Cl
Canonical_SMILES	C[NH2+][C@H](C(=O)N[C@H](C(=O)N([C@H]([C@@H](CC(=O)N1[C@H]2C[C@H]2C[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1Cl)C)OC)OC)[C@H](CC)C)C)C(C)C)C(C)C
InChI	1/C40H64ClN5O8/c1-12-23(6)35(45(9)39(50)34(22(4)5)44-38(49)33(42-8)21(2)3)31(53-10)20-32(47)46-29-18-26(29)19-30(46)36(54-11)24(7)37(48)43-28(40(51)52)17-25-15-13-14-16-27(25)41/h13-16,21-24,26,28-31,33-36,42H,12,17-20H2,1-11H3,(H,43,48)(H,44,49)(H,51,52)/f/h42-44H
InChI_3D	1S/C40H64ClN5O8/c1-12-23(6)35(45(9)39(50)34(22(4)5)44-38(49)33(42-8)21(2)3)31(53-10)20-32(47)46-29-18-26(29)19-30(46)36(54-11)24(7)37(48)43-28(40(51)52)17-25-15-13-14-16-27(25)41/h13-16,21-24,26,28-31,33-36,42H,12,17-20H2,1-11H3,(H,43,48)(H,44,49)(H,51,52)/p+1/t23-,24+,26-,28-,29-,30-,31+,33-,34-,35-,36+/m0/s1
AuxInfo	1/1/N:17,19,20,21,22,23,18,24,25,27,26,30,1,2,3,4,28,12,13,29,36,37,38,31,5,14,6,34,15,16,40,7,32,33,39,35,8,9,10,11,54,44,43,42,45,41,46,47,48,49,50,51,53,52/E:(2,3)(4,5)(51,52)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOOO-OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12s13;s12s14;s13;;;;;;;;;;;;s5;s7;s17;s8s18;s9;s10;s11s28;s16s31;s19s20s32;s21s22s33;s23s30;s38;s29s39;s7s15s16;s9s33;s8s34;s24s32;s10s25s39;d7;d8;d9;d10;d11;s11;s26s35;s27s40;s6;s1;s2;s3;s4;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s42;s43;s44;s44;/rC:-6.5064,-5.8507,0;-6.3042,-6.83,0;-5.7632,-5.1815,0;-5.3491,-7.1435,0;-4.8081,-5.4949,0;-4.5962,-6.4775,0;.2789,-1.7601,0;-2.7867,-2.5093,0;6.371,-3.4952,0;3.9806,-3.6292,0;-2.6527,-4.8998,0;2.405,-.0001,0;.5879,.809,0;1.5389,.5,0;1.5389,-.5,0;;1.4694,-6.0709,0;-2.7127,-1.0971,0;8.4525,-4.3122,0;8.5264,-2.9,0;4.7977,-1.5478,0;6.21,-1.6217,0;3.6248,-5.4756,0;5.554,-5.5766,0;2.8216,-2.3421,0;-2.6388,.3152,0;.131,-4.5846,0;-4.065,-4.8258,0;.9481,-2.5032,0;2.2125,-5.4017,0;-2.0436,-1.8402,0;7.0402,-4.2383,0;4.7237,-2.96,0;-3.3219,-4.1566,0;-1.3005,-1.171,0;7.7833,-3.5691,0;5.4668,-2.2909,0;2.9556,-4.7325,0;2.2864,-3.9894,0;1.6173,-3.2463,0;.5879,-.809,0;5.3929,-3.7031,0;-2.5788,-3.4875,0;6.2971,-4.9075,0;3.0295,-3.3202,0;-.6992,-1.968,0;-3.7378,-2.2004,0;6.68,-2.5441,0;4.1886,-4.6073,0;-2.9617,-5.8508,0;-1.6746,-4.6918,0;-1.9696,-.4279,0;.8742,-3.9155,0;-3.6461,-6.7893,0;-6.9815,-5.6948,0;-6.6772,-7.163,0;-5.8665,-4.6923,0;-5.248,-7.6331,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;1.7423,.9568,0;1.7422,-.9568,0;-.3716,.3346,0;1.1348,-5.6993,0;1.804,-6.4424,0;1.0978,-6.4054,0;-2.3412,-.7625,0;-3.0843,-1.4316,0;-3.0473,-.7255,0;8.0809,-4.6468,0;8.824,-3.9776,0;8.7871,-4.6838,0;8.861,-3.2715,0;8.1918,-2.5284,0;8.898,-2.5654,0;4.4261,-1.8823,0;5.1692,-1.2132,0;4.4631,-1.1762,0;6.5445,-1.9932,0;5.8754,-1.2501,0;6.5815,-1.2871,0;3.2532,-5.8102,0;3.9963,-5.141,0;3.9594,-5.8472,0;5.8886,-5.9482,0;5.2194,-5.2051,0;5.1824,-5.9112,0;3.3107,-2.2381,0;2.3325,-2.4461,0;2.7176,-1.853,0;-2.2672,.6498,0;-3.0103,-.0194,0;-2.9734,.6868,0;.4656,-4.9562,0;-.2035,-4.2131,0;-.2405,-4.9192,0;-4.3996,-4.4542,0;-3.7304,-5.1973,0;.5765,-2.8378,0;1.3197,-2.1686,0;2.5471,-5.7732,0;1.8779,-5.0301,0;-1.709,-2.2117,0;7.3748,-4.6098,0;4.3891,-2.5885,0;-3.6565,-3.7851,0;-.9659,-1.5426,0;7.4487,-3.1976,0;5.8014,-2.6624,0;3.3272,-4.3979,0;1.9149,-4.324,0;1.9888,-2.9117,0;5.2384,-4.1787,0;-2.1032,-3.642,0;5.9625,-4.5359,0;6.6317,-5.279,0;
Duplicates	CHEMBL5199975_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p7.sdf