CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199975_p0 (2542970)

Formula C₄₀H₆₄ClN₅O₈

MW 778.43

InChIKey OJMZCIFNMVHONL-MJSMCOQKNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 54

Number_Rings 3

Number_Bonds 120

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 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.49

logP 4.866

PSA 166.61

MR 213.675

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.35318

PM7_Total_Energy_ev -9338.32448

PM7_Electronic_Energy_ev -128845.0831

PM7_Dipole_Debye 9.75135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 640.94

PM7_COSMO_Volue_cubic_ang 1013.07

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -4.6965

PM7_Electronigativity_ev 4.6965

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 2.4965605263157893

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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-propanoyl]amino]propanoic acid

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)NC)C)OC)OC)Cl

Canonical_SMILES CN[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/h43-44,51H

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)/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:17,19,20,21,22,23,18,24,25,27,26,30,1,2,3,4,28,12,13,29,36,37,38,31,5,14,6,34,15,16,40,7,32,33,39,35,8,9,10,11,54,44,43,42,45,41,46,47,48,49,51,50,53,52/E:(2,3)(4,5)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;/rC:3.1001,-4.9462,0;4.0795,-4.744,0;2.4309,-4.203,0;4.3929,-3.7889,0;2.7444,-3.2479,0;3.7269,-3.036,0;.0472,-2.4734,0;-.8171,-2.0814,0;-5.5413,-1.9911,0;-4.0462,-1.8102,0;.0871,-3.2858,0;2.405,-.0001,0;.5879,.809,0;1.5389,.5,0;1.5389,-.5,0;;-5.8216,-3.7212,0;-2.2294,-2.0075,0;-7.2896,-3.3851,0;-8.4757,-2.6149,0;-3.484,.3541,0;-4.6701,1.1243,0;-3.6574,-4.2834,0;-7.6785,-.9119,0;-2.3521,-1.45,0;-2.0814,.8171,0;-1.4931,-4.8456,0;1.5733,-1.9475,0;-.9309,-2.6813,0;-4.8435,-3.5132,0;-1.4862,-1.3383,0;-6.5194,-2.199,0;-4.2542,-.832,0;.8302,-2.6166,0;-.7431,-.6692,0;-7.4976,-2.407,0;-4.4622,.1461,0;-3.8653,-3.3052,0;-2.8872,-3.0973,0;-1.9091,-2.8893,0;.5879,-.809,0;-5.2323,-1.04,0;.1611,-1.8735,0;-6.7274,-1.2209,0;-3.0952,-2.1191,0;.7164,-3.2165,0;-1.1261,-3.0325,0;-4.8721,-2.7342,0;-4.7894,-2.4793,0;-.864,-2.9768,0;.295,-4.2639,0;-1.4123,.074,0;-1.7011,-3.8674,0;4.0387,-2.0859,0;2.9442,-5.4213,0;4.4124,-5.117,0;1.9417,-4.3062,0;4.8825,-3.6878,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;1.7423,.9568,0;1.1344,-.2061,0;-.3716,.3346,0;-5.9256,-3.2321,0;-5.7176,-4.2102,0;-6.3107,-3.8251,0;-1.8948,-2.379,0;-2.6009,-2.342,0;-2.5639,-1.6359,0;-6.8005,-3.2811,0;-7.7787,-3.4891,0;-7.1856,-3.8742,0;-8.3717,-3.104,0;-8.5797,-2.1259,0;-8.9648,-2.7189,0;-3.38,-.135,0;-3.588,.8431,0;-2.995,.4581,0;-4.1811,1.2282,0;-5.1592,1.0203,0;-4.7741,1.6133,0;-3.1683,-4.1794,0;-4.1464,-4.3873,0;-3.5534,-4.7724,0;-7.833,-1.3875,0;-7.524,-.4364,0;-8.154,-.7574,0;-2.0175,-1.8215,0;-2.6866,-1.0784,0;-1.9805,-1.1154,0;-1.7099,1.1517,0;-2.453,.4825,0;-2.416,1.1886,0;-1.0041,-4.7416,0;-1.9822,-4.9496,0;-1.3892,-5.3346,0;1.2388,-1.5759,0;1.9449,-1.6129,0;-1.0349,-2.1923,0;-.8269,-3.1704,0;-4.9475,-3.0241,0;-4.7395,-4.0023,0;-1.8208,-.9668,0;-6.4155,-2.6881,0;-3.7651,-.728,0;1.1648,-2.9882,0;-.4085,-1.0407,0;-7.6016,-1.9179,0;-4.9512,.0421,0;-3.9693,-2.8162,0;-2.7832,-3.5863,0;-2.013,-2.4002,0;-5.5669,-.6684,0;.3155,-1.398,0;-6.3559,-.8863,0;.7706,-4.4184,0;

Duplicates CHEMBL5199975_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p0.sdf

Formula	C₄₀H₆₄ClN₅O₈
MW	778.43
InChIKey	OJMZCIFNMVHONL-MJSMCOQKNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	54
Number_Rings	3
Number_Bonds	120
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	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.49
logP	4.866
PSA	166.61
MR	213.675
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.35318
PM7_Total_Energy_ev	-9338.32448
PM7_Electronic_Energy_ev	-128845.0831
PM7_Dipole_Debye	9.75135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	640.94
PM7_COSMO_Volue_cubic_ang	1013.07
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-4.6965
PM7_Electronigativity_ev	4.6965
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	2.4965605263157893
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-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-methyl-propanoyl]amino]propanoic acid
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)NC)C)OC)OC)Cl
Canonical_SMILES	CN[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/h43-44,51H
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)/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:17,19,20,21,22,23,18,24,25,27,26,30,1,2,3,4,28,12,13,29,36,37,38,31,5,14,6,34,15,16,40,7,32,33,39,35,8,9,10,11,54,44,43,42,45,41,46,47,48,49,51,50,53,52/E:(2,3)(4,5)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s51;/rC:3.1001,-4.9462,0;4.0795,-4.744,0;2.4309,-4.203,0;4.3929,-3.7889,0;2.7444,-3.2479,0;3.7269,-3.036,0;.0472,-2.4734,0;-.8171,-2.0814,0;-5.5413,-1.9911,0;-4.0462,-1.8102,0;.0871,-3.2858,0;2.405,-.0001,0;.5879,.809,0;1.5389,.5,0;1.5389,-.5,0;;-5.8216,-3.7212,0;-2.2294,-2.0075,0;-7.2896,-3.3851,0;-8.4757,-2.6149,0;-3.484,.3541,0;-4.6701,1.1243,0;-3.6574,-4.2834,0;-7.6785,-.9119,0;-2.3521,-1.45,0;-2.0814,.8171,0;-1.4931,-4.8456,0;1.5733,-1.9475,0;-.9309,-2.6813,0;-4.8435,-3.5132,0;-1.4862,-1.3383,0;-6.5194,-2.199,0;-4.2542,-.832,0;.8302,-2.6166,0;-.7431,-.6692,0;-7.4976,-2.407,0;-4.4622,.1461,0;-3.8653,-3.3052,0;-2.8872,-3.0973,0;-1.9091,-2.8893,0;.5879,-.809,0;-5.2323,-1.04,0;.1611,-1.8735,0;-6.7274,-1.2209,0;-3.0952,-2.1191,0;.7164,-3.2165,0;-1.1261,-3.0325,0;-4.8721,-2.7342,0;-4.7894,-2.4793,0;-.864,-2.9768,0;.295,-4.2639,0;-1.4123,.074,0;-1.7011,-3.8674,0;4.0387,-2.0859,0;2.9442,-5.4213,0;4.4124,-5.117,0;1.9417,-4.3062,0;4.8825,-3.6878,0;2.7264,.3829,0;2.7264,-.3832,0;.1549,1.059,0;.7913,1.2658,0;1.7423,.9568,0;1.1344,-.2061,0;-.3716,.3346,0;-5.9256,-3.2321,0;-5.7176,-4.2102,0;-6.3107,-3.8251,0;-1.8948,-2.379,0;-2.6009,-2.342,0;-2.5639,-1.6359,0;-6.8005,-3.2811,0;-7.7787,-3.4891,0;-7.1856,-3.8742,0;-8.3717,-3.104,0;-8.5797,-2.1259,0;-8.9648,-2.7189,0;-3.38,-.135,0;-3.588,.8431,0;-2.995,.4581,0;-4.1811,1.2282,0;-5.1592,1.0203,0;-4.7741,1.6133,0;-3.1683,-4.1794,0;-4.1464,-4.3873,0;-3.5534,-4.7724,0;-7.833,-1.3875,0;-7.524,-.4364,0;-8.154,-.7574,0;-2.0175,-1.8215,0;-2.6866,-1.0784,0;-1.9805,-1.1154,0;-1.7099,1.1517,0;-2.453,.4825,0;-2.416,1.1886,0;-1.0041,-4.7416,0;-1.9822,-4.9496,0;-1.3892,-5.3346,0;1.2388,-1.5759,0;1.9449,-1.6129,0;-1.0349,-2.1923,0;-.8269,-3.1704,0;-4.9475,-3.0241,0;-4.7395,-4.0023,0;-1.8208,-.9668,0;-6.4155,-2.6881,0;-3.7651,-.728,0;1.1648,-2.9882,0;-.4085,-1.0407,0;-7.6016,-1.9179,0;-4.9512,.0421,0;-3.9693,-2.8162,0;-2.7832,-3.5863,0;-2.013,-2.4002,0;-5.5669,-.6684,0;.3155,-1.398,0;-6.3559,-.8863,0;.7706,-4.4184,0;
Duplicates	CHEMBL5199975_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199975_p0.sdf