CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192454_p7 (2534839)

Formula C₄₄H₄₉N₆O₇

MW 773.91

InChIKey ZZWSXSVHXNCNJW-YECPZWQZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 108

Number_Heavy_Atoms 57

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 7.65

logP 6.3824

PSA 185.37

MR 222.809

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -252.65805

PM7_Total_Energy_ev -9252.71213

PM7_Electronic_Energy_ev -116778.874

PM7_Dipole_Debye 21.26562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.923

PM7_LUMO_Energy_ev 0.3

PM7_COSMO_Area_square_ang 696.33

PM7_COSMO_Volue_cubic_ang 977.45

PM7_Electron_Affinity_ev -0.3

PM7_Ionization_Energy_ev 5.923

PM7_Energy_Gap_ev 6.223

PM7_Global_Hardness_ev 3.1115

PM7_Global_Softness_ev 0.32138839787883655

PM7_Chemical_Potential_ev -2.8115

PM7_Electronigativity_ev 2.8115

PM7_Back_Donation_Energy_ev -0.777875

PM7_Electrophilicity_ev 1.2702124779045476

OPENEYE_Name 4-[3-[4-[[2-[[3-[[(~{S})-2-[carboxylatomethylcarbamoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-1~{H}-indole-3-carbonyl]amino]phenyl]propyl]benzoate

SMILES c1ccc2c(c1)c(c([nH]2)NC(=O)c3cccc(c3)C[NH+](CCN(C(=O)NCC(=O)[O-])C)C(CC)CC)C(=O)Nc4ccc(cc4)CCCc5ccc(cc5)C(=O)[O-]

Canonical_SMILES CCC([N@@H+](Cc1cccc(c1)C(=O)Nc1[nH]c2c(c1C(=O)Nc1ccc(cc1)CCCc1ccc(cc1)C(=O)O)cccc2)CCN(C(=O)NCC(=O)O)C)CC

InChI 1/C44H50N6O7/c1-4-35(5-2)50(25-24-49(3)44(57)45-27-38(51)52)28-31-12-9-13-33(26-31)41(53)48-40-39(36-14-6-7-15-37(36)47-40)42(54)46-34-22-18-30(19-23-34)11-8-10-29-16-20-32(21-17-29)43(55)56/h6-7,9,12-23,26,35,47H,4-5,8,10-11,24-25,27-28H2,1-3H3,(H,45,57)(H,46,54)(H,48,53)(H,51,52)(H,55,56)/p-1/fC44H49N6O7/h45-46,48,50H/q-1

InChI_3D 1S/C44H50N6O7/c1-4-35(5-2)50(25-24-49(3)44(57)45-27-38(51)52)28-31-12-9-13-33(26-31)41(53)48-40-39(36-14-6-7-15-37(36)47-40)42(54)46-34-22-18-30(19-23-34)11-8-10-29-16-20-32(21-17-29)43(55)56/h6-7,9,12-23,26,35,47H,4-5,8,10-11,24-25,27-28H2,1-3H3,(H,45,57)(H,46,54)(H,48,53)(H,51,52)(H,55,56)/p+1

AuxInfo 1/1/N:32,33,34,39,40,1,2,41,3,35,36,8,5,4,13,9,10,11,12,6,7,14,15,42,43,16,38,37,21,22,23,18,19,25,44,17,24,30,20,26,27,28,29,31,48,46,45,47,49,50,54,57,51,52,53,56,55/E:(1,2)(4,5)(16,17)(18,19)(20,21)(22,23)(51,52)(55,56)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3;d6;s7;;;s2;d11;s12;;d4;s6d7;s5d16;s17;s9d10;s11d12;d8s16;d13s17;s14d15;d20;s19;s20;s18;;;;;;s21;s22;s23;s30;s32;s33;s35s36;;s42;s39s40;s24s26;s25s28;s26s27;s31s38;s31s34s42;s37s43s44;d27;d28;d29;d30;d31;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s50;/rC:;0,1.0058,0;7.2872,-1.2332,0;.868,-.4978,0;6.2872,-1.2289,0;6.0238,-10.5582,0;4.3737,-11.0943,0;7.791,-.3633,0;5.7133,-9.6022,0;4.0631,-10.1383,0;4.1668,-4.8419,0;2.5167,-5.378,0;.868,1.5138,0;3.8562,-3.8859,0;2.2061,-4.422,0;6.2897,.5062,0;1.736,-.0012,0;5.3525,-11.2994,0;5.7858,-.3636,0;2.6938,-.3125,0;4.7313,-9.3874,0;3.4955,-5.5831,0;7.2948,.5108,0;1.736,1.0058,0;2.8743,-3.6711,0;3.2858,.5023,0;4.7858,-.3636,0;3.2345,-1.9769,0;5.6615,-12.2505,0;12.1302,-2.1144,0;11.2677,.3868,0;6.4413,3.0275,0;7.4437,4.7582,0;12.1358,1.8856,0;4.4224,-8.4363,0;3.8044,-6.5342,0;8.1719,2.0251,0;12.1316,-1.1144,0;7.3066,2.5263,0;8.309,4.257,0;4.1134,-7.4852,0;10.4038,1.888,0;9.5384,2.3892,0;7.8078,3.3916,0;2.6938,1.3169,0;2.5653,-2.72,0;4.2858,.5024,0;12.133,-.1144,0;11.2691,1.3868,0;8.6731,2.8904,0;4.2859,-1.2297,0;4.2126,-2.1848,0;6.6396,-12.4584,0;12.9956,-2.6156,0;10.401,-.112,0;4.9923,-12.9936,0;11.2635,-2.6132,0;-.4327,-.2506,0;-.4337,1.2545,0;7.536,-1.6669,0;.8677,-.9978,0;6.0366,-1.6615,0;6.5128,-10.6629,0;4.0397,-11.4663,0;8.291,-.3655,0;6.0489,-9.2316,0;3.5738,-10.0357,0;4.6557,-4.9466,0;2.1826,-5.75,0;.868,2.0138,0;4.1919,-3.5153,0;1.7167,-4.3194,0;6.039,.9389,0;6.1906,2.5948,0;6.6919,3.4602,0;6.0086,3.2781,0;7.6943,5.1908,0;7.1931,4.3255,0;7.011,5.0088,0;11.8864,2.319,0;12.3852,1.4522,0;12.5692,2.135,0;4.8979,-8.2818,0;3.9468,-8.5908,0;3.3289,-6.6887,0;4.28,-6.3797,0;8.6046,1.7745,0;7.7392,2.2757,0;12.6316,-1.1151,0;11.6316,-1.1137,0;7.7392,2.2757,0;7.056,2.0936,0;8.7417,4.0064,0;8.5596,4.6896,0;4.5889,-7.3308,0;3.6379,-7.6397,0;10.1532,1.4554,0;10.6544,2.3207,0;9.789,2.8219,0;9.2878,1.9566,0;7.3751,3.6422,0;2.8483,1.7924,0;2.0763,-2.616,0;4.5358,.9354,0;12.5664,.135,0;8.9237,3.3231,0;

Duplicates CHEMBL5192454_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192454_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192454_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192454_p7.sdf

Formula	C₄₄H₄₉N₆O₇
MW	773.91
InChIKey	ZZWSXSVHXNCNJW-YECPZWQZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	108
Number_Heavy_Atoms	57
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	7.65
logP	6.3824
PSA	185.37
MR	222.809
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-252.65805
PM7_Total_Energy_ev	-9252.71213
PM7_Electronic_Energy_ev	-116778.874
PM7_Dipole_Debye	21.26562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.923
PM7_LUMO_Energy_ev	0.3
PM7_COSMO_Area_square_ang	696.33
PM7_COSMO_Volue_cubic_ang	977.45
PM7_Electron_Affinity_ev	-0.3
PM7_Ionization_Energy_ev	5.923
PM7_Energy_Gap_ev	6.223
PM7_Global_Hardness_ev	3.1115
PM7_Global_Softness_ev	0.32138839787883655
PM7_Chemical_Potential_ev	-2.8115
PM7_Electronigativity_ev	2.8115
PM7_Back_Donation_Energy_ev	-0.777875
PM7_Electrophilicity_ev	1.2702124779045476
OPENEYE_Name	4-[3-[4-[[2-[[3-[[(~{S})-2-[carboxylatomethylcarbamoyl(methyl)amino]ethyl-(1-ethylpropyl)ammonio]methyl]benzoyl]amino]-1~{H}-indole-3-carbonyl]amino]phenyl]propyl]benzoate
SMILES	c1ccc2c(c1)c(c([nH]2)NC(=O)c3cccc(c3)C[NH+](CCN(C(=O)NCC(=O)[O-])C)C(CC)CC)C(=O)Nc4ccc(cc4)CCCc5ccc(cc5)C(=O)[O-]
Canonical_SMILES	CCC([N@@H+](Cc1cccc(c1)C(=O)Nc1[nH]c2c(c1C(=O)Nc1ccc(cc1)CCCc1ccc(cc1)C(=O)O)cccc2)CCN(C(=O)NCC(=O)O)C)CC
InChI	1/C44H50N6O7/c1-4-35(5-2)50(25-24-49(3)44(57)45-27-38(51)52)28-31-12-9-13-33(26-31)41(53)48-40-39(36-14-6-7-15-37(36)47-40)42(54)46-34-22-18-30(19-23-34)11-8-10-29-16-20-32(21-17-29)43(55)56/h6-7,9,12-23,26,35,47H,4-5,8,10-11,24-25,27-28H2,1-3H3,(H,45,57)(H,46,54)(H,48,53)(H,51,52)(H,55,56)/p-1/fC44H49N6O7/h45-46,48,50H/q-1
InChI_3D	1S/C44H50N6O7/c1-4-35(5-2)50(25-24-49(3)44(57)45-27-38(51)52)28-31-12-9-13-33(26-31)41(53)48-40-39(36-14-6-7-15-37(36)47-40)42(54)46-34-22-18-30(19-23-34)11-8-10-29-16-20-32(21-17-29)43(55)56/h6-7,9,12-23,26,35,47H,4-5,8,10-11,24-25,27-28H2,1-3H3,(H,45,57)(H,46,54)(H,48,53)(H,51,52)(H,55,56)/p+1
AuxInfo	1/1/N:32,33,34,39,40,1,2,41,3,35,36,8,5,4,13,9,10,11,12,6,7,14,15,42,43,16,38,37,21,22,23,18,19,25,44,17,24,30,20,26,27,28,29,31,48,46,45,47,49,50,54,57,51,52,53,56,55/E:(1,2)(4,5)(16,17)(18,19)(20,21)(22,23)(51,52)(55,56)/F:m/E:m/rA:106cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOO-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s3;d6;s7;;;s2;d11;s12;;d4;s6d7;s5d16;s17;s9d10;s11d12;d8s16;d13s17;s14d15;d20;s19;s20;s18;;;;;;s21;s22;s23;s30;s32;s33;s35s36;;s42;s39s40;s24s26;s25s28;s26s27;s31s38;s31s34s42;s37s43s44;d27;d28;d29;d30;d31;s29;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s50;/rC:;0,1.0058,0;7.2872,-1.2332,0;.868,-.4978,0;6.2872,-1.2289,0;6.0238,-10.5582,0;4.3737,-11.0943,0;7.791,-.3633,0;5.7133,-9.6022,0;4.0631,-10.1383,0;4.1668,-4.8419,0;2.5167,-5.378,0;.868,1.5138,0;3.8562,-3.8859,0;2.2061,-4.422,0;6.2897,.5062,0;1.736,-.0012,0;5.3525,-11.2994,0;5.7858,-.3636,0;2.6938,-.3125,0;4.7313,-9.3874,0;3.4955,-5.5831,0;7.2948,.5108,0;1.736,1.0058,0;2.8743,-3.6711,0;3.2858,.5023,0;4.7858,-.3636,0;3.2345,-1.9769,0;5.6615,-12.2505,0;12.1302,-2.1144,0;11.2677,.3868,0;6.4413,3.0275,0;7.4437,4.7582,0;12.1358,1.8856,0;4.4224,-8.4363,0;3.8044,-6.5342,0;8.1719,2.0251,0;12.1316,-1.1144,0;7.3066,2.5263,0;8.309,4.257,0;4.1134,-7.4852,0;10.4038,1.888,0;9.5384,2.3892,0;7.8078,3.3916,0;2.6938,1.3169,0;2.5653,-2.72,0;4.2858,.5024,0;12.133,-.1144,0;11.2691,1.3868,0;8.6731,2.8904,0;4.2859,-1.2297,0;4.2126,-2.1848,0;6.6396,-12.4584,0;12.9956,-2.6156,0;10.401,-.112,0;4.9923,-12.9936,0;11.2635,-2.6132,0;-.4327,-.2506,0;-.4337,1.2545,0;7.536,-1.6669,0;.8677,-.9978,0;6.0366,-1.6615,0;6.5128,-10.6629,0;4.0397,-11.4663,0;8.291,-.3655,0;6.0489,-9.2316,0;3.5738,-10.0357,0;4.6557,-4.9466,0;2.1826,-5.75,0;.868,2.0138,0;4.1919,-3.5153,0;1.7167,-4.3194,0;6.039,.9389,0;6.1906,2.5948,0;6.6919,3.4602,0;6.0086,3.2781,0;7.6943,5.1908,0;7.1931,4.3255,0;7.011,5.0088,0;11.8864,2.319,0;12.3852,1.4522,0;12.5692,2.135,0;4.8979,-8.2818,0;3.9468,-8.5908,0;3.3289,-6.6887,0;4.28,-6.3797,0;8.6046,1.7745,0;7.7392,2.2757,0;12.6316,-1.1151,0;11.6316,-1.1137,0;7.7392,2.2757,0;7.056,2.0936,0;8.7417,4.0064,0;8.5596,4.6896,0;4.5889,-7.3308,0;3.6379,-7.6397,0;10.1532,1.4554,0;10.6544,2.3207,0;9.789,2.8219,0;9.2878,1.9566,0;7.3751,3.6422,0;2.8483,1.7924,0;2.0763,-2.616,0;4.5358,.9354,0;12.5664,.135,0;8.9237,3.3231,0;
Duplicates	CHEMBL5192454_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192454_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192454_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192454_p7.sdf