CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193481_p0 (2535978)

Formula C₄₁H₇₀N₄O₈

MW 747.03

InChIKey SRDQCTAIKDYCFB-UBYUDQPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 53

Number_Rings 2

Number_Bonds 124

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.68

logP 4.4994

PSA 137.95

MR 213.354

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.58166

PM7_Total_Energy_ev -9089.60692

PM7_Electronic_Energy_ev -120650.22587

PM7_Dipole_Debye 6.75101

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev 0.102

PM7_COSMO_Area_square_ang 709.23

PM7_COSMO_Volue_cubic_ang 1013.92

PM7_Electron_Affinity_ev -0.102

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.959

PM7_Global_Hardness_ev 4.4795

PM7_Global_Softness_ev 0.22323920080366114

PM7_Chemical_Potential_ev -4.3775

PM7_Electronigativity_ev 4.3775

PM7_Back_Donation_Energy_ev -1.119875

PM7_Electrophilicity_ev 2.1389112903225804

OPENEYE_Name [(2~{S})-2-hydroxy-3-phenyl-propyl] (2~{R},3~{R})-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-4-[[(2~{S},3~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoate

SMILES c1ccc(cc1)CC(COC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)CC)NC(=O)C(C(C)C)N(C)C)C)OC)OC)O

Canonical_SMILES CO[C@@H]([C@@H]1CCCN1C(=O)C[C@H]([C@@H](N(C(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@H](CC)C)OC)[C@H](C(=O)OC[C@H](Cc1ccccc1)O)C

InChI 1/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-25-31(46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/f/h42H

InChI_3D 1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-25-31(46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1

AuxInfo 1/1/N:15,16,18,19,20,21,17,23,24,22,26,25,29,30,1,2,3,11,4,5,12,13,27,28,31,36,37,38,34,6,40,14,41,7,33,32,39,35,8,9,10,43,45,44,42,50,46,47,48,49,53,52,51/E:(3,4)(8,9)(16,17)(19,20)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;;;;;;;;;;;;;s6;s7;s15;s16;;s8;s9;s10s17;s14s34;s18s19s32;s20s29s33;s21s30;s38;s27s31;s28s39;s7s13s14;s8s33;s9s22s39;s23s24s32;d7;d8;d9;d10;s40;s10s31;s25s35;s26s41;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s50;/rC:-3.7512,7.1944,0;-3.7552,6.1944,0;-2.8861,7.6961,0;-2.8852,5.6909,0;-2.0161,7.1925,0;-2.0113,6.1874,0;.4981,3.2926,0;3.4537,8.8952,0;3.0913,6.5286,0;1.4496,3.1837,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.086,9.9897,0;5.6897,6.3005,0;2.8161,3.5483,0;5.6855,9.0326,0;6.0494,10.3992,0;1.2234,7.7578,0;4.4605,4.4326,0;1.5926,5.6603,0;2.8176,10.2603,0;4.3163,11.1286,0;3.5452,.8154,0;3.2313,2.5647,0;-1.1458,5.6865,0;1.3634,3.7939,0;1.5873,9.1244,0;4.8244,5.7992,0;.5852,4.6846,0;4.3189,9.3965,0;2.5899,7.3939,0;2.3151,2.6828,0;1.8142,1.8173,0;5.1842,9.8978,0;2.0886,8.2591,0;3.9592,5.2979,0;3.0939,4.7966,0;-.2803,5.1855,0;2.2286,4.2952,0;.5008,1.5426,0;3.4552,7.8952,0;2.5926,5.6618,0;3.8176,10.2618,0;-.3687,3.7913,0;2.5869,9.3939,0;4.0913,6.5301,0;.5831,2.6846,0;-.7812,4.3201,0;1.4507,4.1837,0;2.6797,1.3164,0;2.73,3.43,0;-4.184,7.4449,0;-4.1889,5.9455,0;-2.8863,8.1961,0;-2.8872,5.1909,0;-1.5836,7.4433,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.6533,9.739,0;1.5186,10.2403,0;.8353,10.4223,0;5.9403,5.8679,0;5.439,6.7332,0;6.1223,6.5512,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;5.2529,8.7819,0;6.1181,9.2832,0;5.9362,8.6,0;6.3001,9.9665,0;5.7988,10.8318,0;6.4821,10.6498,0;1.474,7.3252,0;.9727,8.1904,0;.7907,7.5072,0;4.0279,4.182,0;4.8931,4.6833,0;4.7112,4,0;1.5918,6.1603,0;1.5933,5.1603,0;1.0926,5.6595,0;2.8184,9.7603,0;2.8168,10.7603,0;2.3176,10.2595,0;3.8829,11.3779,0;4.7497,10.8792,0;4.5656,11.562,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;2.7987,2.3141,0;3.6639,2.8154,0;3.482,2.1321,0;-1.3962,5.2537,0;-.8953,6.1192,0;1.614,3.3613,0;1.1127,4.2266,0;1.1547,8.8737,0;2.0199,9.3751,0;4.5738,6.2318,0;5.0751,5.3666,0;.3348,4.2519,0;.8357,5.1174,0;4.5696,8.9639,0;2.1573,7.1432,0;2.7479,2.4323,0;1.3815,2.0678,0;4.9335,10.3305,0;2.5212,8.5098,0;3.7085,5.7305,0;3.3446,4.3639,0;-.0298,5.6183,0;1.978,4.7279,0;3.8886,7.6459,0;-1.2812,4.3206,0;

Duplicates CHEMBL5193481_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193481_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193481_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193481_p0.sdf

Formula	C₄₁H₇₀N₄O₈
MW	747.03
InChIKey	SRDQCTAIKDYCFB-UBYUDQPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	53
Number_Rings	2
Number_Bonds	124
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.68
logP	4.4994
PSA	137.95
MR	213.354
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.58166
PM7_Total_Energy_ev	-9089.60692
PM7_Electronic_Energy_ev	-120650.22587
PM7_Dipole_Debye	6.75101
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	0.102
PM7_COSMO_Area_square_ang	709.23
PM7_COSMO_Volue_cubic_ang	1013.92
PM7_Electron_Affinity_ev	-0.102
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.959
PM7_Global_Hardness_ev	4.4795
PM7_Global_Softness_ev	0.22323920080366114
PM7_Chemical_Potential_ev	-4.3775
PM7_Electronigativity_ev	4.3775
PM7_Back_Donation_Energy_ev	-1.119875
PM7_Electrophilicity_ev	2.1389112903225804
OPENEYE_Name	[(2~{S})-2-hydroxy-3-phenyl-propyl] (2~{R},3~{R})-3-[(2~{S})-1-[(3~{R},4~{S},5~{S})-4-[[(2~{S},3~{S})-2-[[(2~{S})-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoate
SMILES	c1ccc(cc1)CC(COC(=O)C(C)C(C2CCCN2C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)CC)NC(=O)C(C(C)C)N(C)C)C)OC)OC)O
Canonical_SMILES	CO[C@@H]([C@@H]1CCCN1C(=O)C[C@H]([C@@H](N(C(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](N(C)C)C(C)C)C)[C@H](CC)C)OC)[C@H](C(=O)OC[C@H](Cc1ccccc1)O)C
InChI	1/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-25-31(46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/f/h42H
InChI_3D	1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-25-31(46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
AuxInfo	1/1/N:15,16,18,19,20,21,17,23,24,22,26,25,29,30,1,2,3,11,4,5,12,13,27,28,31,36,37,38,34,6,40,14,41,7,33,32,39,35,8,9,10,43,45,44,42,50,46,47,48,49,53,52,51/E:(3,4)(8,9)(16,17)(19,20)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s12;;;;;;;;;;;;;s6;s7;s15;s16;;s8;s9;s10s17;s14s34;s18s19s32;s20s29s33;s21s30;s38;s27s31;s28s39;s7s13s14;s8s33;s9s22s39;s23s24s32;d7;d8;d9;d10;s40;s10s31;s25s35;s26s41;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;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;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s43;s50;/rC:-3.7512,7.1944,0;-3.7552,6.1944,0;-2.8861,7.6961,0;-2.8852,5.6909,0;-2.0161,7.1925,0;-2.0113,6.1874,0;.4981,3.2926,0;3.4537,8.8952,0;3.0913,6.5286,0;1.4496,3.1837,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.086,9.9897,0;5.6897,6.3005,0;2.8161,3.5483,0;5.6855,9.0326,0;6.0494,10.3992,0;1.2234,7.7578,0;4.4605,4.4326,0;1.5926,5.6603,0;2.8176,10.2603,0;4.3163,11.1286,0;3.5452,.8154,0;3.2313,2.5647,0;-1.1458,5.6865,0;1.3634,3.7939,0;1.5873,9.1244,0;4.8244,5.7992,0;.5852,4.6846,0;4.3189,9.3965,0;2.5899,7.3939,0;2.3151,2.6828,0;1.8142,1.8173,0;5.1842,9.8978,0;2.0886,8.2591,0;3.9592,5.2979,0;3.0939,4.7966,0;-.2803,5.1855,0;2.2286,4.2952,0;.5008,1.5426,0;3.4552,7.8952,0;2.5926,5.6618,0;3.8176,10.2618,0;-.3687,3.7913,0;2.5869,9.3939,0;4.0913,6.5301,0;.5831,2.6846,0;-.7812,4.3201,0;1.4507,4.1837,0;2.6797,1.3164,0;2.73,3.43,0;-4.184,7.4449,0;-4.1889,5.9455,0;-2.8863,8.1961,0;-2.8872,5.1909,0;-1.5836,7.4433,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.6533,9.739,0;1.5186,10.2403,0;.8353,10.4223,0;5.9403,5.8679,0;5.439,6.7332,0;6.1223,6.5512,0;2.3833,3.7987,0;3.2488,3.2978,0;3.0665,3.981,0;5.2529,8.7819,0;6.1181,9.2832,0;5.9362,8.6,0;6.3001,9.9665,0;5.7988,10.8318,0;6.4821,10.6498,0;1.474,7.3252,0;.9727,8.1904,0;.7907,7.5072,0;4.0279,4.182,0;4.8931,4.6833,0;4.7112,4,0;1.5918,6.1603,0;1.5933,5.1603,0;1.0926,5.6595,0;2.8184,9.7603,0;2.8168,10.7603,0;2.3176,10.2595,0;3.8829,11.3779,0;4.7497,10.8792,0;4.5656,11.562,0;3.7957,1.2482,0;3.2947,.3827,0;3.978,.565,0;2.7987,2.3141,0;3.6639,2.8154,0;3.482,2.1321,0;-1.3962,5.2537,0;-.8953,6.1192,0;1.614,3.3613,0;1.1127,4.2266,0;1.1547,8.8737,0;2.0199,9.3751,0;4.5738,6.2318,0;5.0751,5.3666,0;.3348,4.2519,0;.8357,5.1174,0;4.5696,8.9639,0;2.1573,7.1432,0;2.7479,2.4323,0;1.3815,2.0678,0;4.9335,10.3305,0;2.5212,8.5098,0;3.7085,5.7305,0;3.3446,4.3639,0;-.0298,5.6183,0;1.978,4.7279,0;3.8886,7.6459,0;-1.2812,4.3206,0;
Duplicates	CHEMBL5193481_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193481_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193481_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193481_p0.sdf