CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103397_s0_p7 (3506)

Formula C₃₆H₄₄N₆O₄

MW 624.78

InChIKey NSHUDUCYBQGIIE-CSFXFBDDNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.96

logP 2.9056

PSA 185.67

MR 180.602

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 214.73276

PM7_Total_Energy_ev -7300.99176

PM7_Electronic_Energy_ev -83466.32343

PM7_Dipole_Debye 14.4958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.973

PM7_LUMO_Energy_ev -5.475

PM7_COSMO_Area_square_ang 613.87

PM7_COSMO_Volue_cubic_ang 801.48

PM7_Electron_Affinity_ev 5.475

PM7_Ionization_Energy_ev 11.973

PM7_Energy_Gap_ev 6.498

PM7_Global_Hardness_ev 3.249

PM7_Global_Softness_ev 0.3077870113881194

PM7_Chemical_Potential_ev -8.724

PM7_Electronigativity_ev 8.724

PM7_Back_Donation_Energy_ev -0.81225

PM7_Electrophilicity_ev 11.712554016620498

OPENEYE_Name [(5~{S})-6-amino-5-[[(2~{S})-2-[[(2~{S})-2-[[3-(azaniumylmethyl)benzoyl]amino]-3-(1-naphthyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2cccc3c2cccc3)NC(=O)c4cccc(c4)C[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)c1cccc(c1)C[NH3+])Cc1ccccc1

InChI 1/C36H42N6O4/c37-19-7-6-18-30(33(39)43)40-35(45)31(21-24-10-2-1-3-11-24)42-36(46)32(41-34(44)28-16-8-12-25(20-28)23-38)22-27-15-9-14-26-13-4-5-17-29(26)27/h1-5,8-17,20,30-32H,6-7,18-19,21-23,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)/p+2/fC36H44N6O4/h37-38,40-42H,39H2/q+2

InChI_3D 1S/C36H42N6O4/c37-19-7-6-18-30(33(39)43)40-35(45)31(21-24-10-2-1-3-11-24)42-36(46)32(41-34(44)28-16-8-12-25(20-28)23-38)22-27-15-9-14-26-13-4-5-17-29(26)27/h1-5,8-17,20,30-32H,6-7,18-19,21-23,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)/p+2/t30-,31-,32-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,30,31,7,6,12,13,15,8,10,14,11,9,32,33,16,27,28,29,20,21,17,22,19,18,34,35,36,24,23,25,26,39,38,37,41,40,42,44,43,45,46/E:(2,3)(10,11)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;d7;s4;d5;s6;s7;;d8s10;d9s17;s11d16;d12s13;d15s16;d14s18;s19;;;;s20;s22;s21;;s30;s30;s31;s24s32;s25s27;s26s28;s24;s29;s33;s23s36;s25s34;s26s35;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s38;s39;/rC:-2.2892,6.7494,0;;0,1.0057,0;-1.7941,7.6182,0;-1.7894,5.8832,0;3.4748,.0022,0;6.5998,2.5374,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.5997,2.5391,0;-.7889,7.6209,0;-.7842,5.8859,0;3.4735,1.0079,0;7.1013,3.4085,0;5.5977,4.2742,0;1.7371,0,0;1.7358,1.0057,0;5.0962,3.403,0;-.2788,6.7547,0;6.6028,4.2813,0;2.6012,1.5124,0;4.0962,3.4004,0;3.5812,8.9971,0;2.7211,6.7627,0;2.5912,5.2624,0;.7212,6.7574,0;2.5965,3.2624,0;7.1018,5.148,0;1.7119,10.2242,0;1.2096,11.0888,0;2.2142,9.3595,0;.7073,11.9535,0;2.7165,8.4948,0;1.7212,6.7601,0;2.5939,4.2624,0;3.5785,9.9971,0;7.6007,6.0146,0;.205,12.8182,0;3.5938,4.2651,0;3.2188,7.6301,0;1.7238,5.7601,0;3.5985,2.533,0;4.4486,8.4994,0;3.2235,5.8981,0;3.4559,5.7647,0;-2.7892,6.748,0;-.4327,-.2506,0;-.4337,1.2544,0;-2.0458,8.0502,0;-2.0389,5.4499,0;3.9078,-.2478,0;6.8497,2.1043,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.3503,2.1057,0;-.5413,8.0553,0;-.5343,5.4528,0;3.9064,1.258,0;7.6013,3.4077,0;5.3459,4.7062,0;.7198,7.2574,0;.7225,6.2574,0;2.0965,3.2611,0;3.0965,3.2637,0;7.5351,4.8985,0;6.6684,5.3975,0;1.2796,9.973,0;2.1442,10.4753,0;.7772,10.8377,0;1.6419,11.34,0;1.7819,9.1083,0;2.6466,9.6106,0;.2749,11.7024,0;1.1396,12.2047,0;2.2842,8.2436,0;1.7198,7.2601,0;2.0939,4.2611,0;3.1449,10.2459,0;4.0109,10.2482,0;8.034,5.7651,0;7.1674,6.2641,0;-.2274,12.5671,0;.6373,13.0694,0;3.8427,4.6987,0;3.7188,7.6314,0;1.2915,5.5089,0;7.8502,6.4479,0;-.0462,13.2506,0;

Duplicates CHEMBL103397_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p7.sdf

Formula	C₃₆H₄₄N₆O₄
MW	624.78
InChIKey	NSHUDUCYBQGIIE-CSFXFBDDNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.96
logP	2.9056
PSA	185.67
MR	180.602
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	214.73276
PM7_Total_Energy_ev	-7300.99176
PM7_Electronic_Energy_ev	-83466.32343
PM7_Dipole_Debye	14.4958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.973
PM7_LUMO_Energy_ev	-5.475
PM7_COSMO_Area_square_ang	613.87
PM7_COSMO_Volue_cubic_ang	801.48
PM7_Electron_Affinity_ev	5.475
PM7_Ionization_Energy_ev	11.973
PM7_Energy_Gap_ev	6.498
PM7_Global_Hardness_ev	3.249
PM7_Global_Softness_ev	0.3077870113881194
PM7_Chemical_Potential_ev	-8.724
PM7_Electronigativity_ev	8.724
PM7_Back_Donation_Energy_ev	-0.81225
PM7_Electrophilicity_ev	11.712554016620498
OPENEYE_Name	[(5~{S})-6-amino-5-[[(2~{S})-2-[[(2~{S})-2-[[3-(azaniumylmethyl)benzoyl]amino]-3-(1-naphthyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2cccc3c2cccc3)NC(=O)c4cccc(c4)C[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)c1cccc(c1)C[NH3+])Cc1ccccc1
InChI	1/C36H42N6O4/c37-19-7-6-18-30(33(39)43)40-35(45)31(21-24-10-2-1-3-11-24)42-36(46)32(41-34(44)28-16-8-12-25(20-28)23-38)22-27-15-9-14-26-13-4-5-17-29(26)27/h1-5,8-17,20,30-32H,6-7,18-19,21-23,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)/p+2/fC36H44N6O4/h37-38,40-42H,39H2/q+2
InChI_3D	1S/C36H42N6O4/c37-19-7-6-18-30(33(39)43)40-35(45)31(21-24-10-2-1-3-11-24)42-36(46)32(41-34(44)28-16-8-12-25(20-28)23-38)22-27-15-9-14-26-13-4-5-17-29(26)27/h1-5,8-17,20,30-32H,6-7,18-19,21-23,37-38H2,(H2,39,43)(H,40,45)(H,41,44)(H,42,46)/p+2/t30-,31-,32-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,30,31,7,6,12,13,15,8,10,14,11,9,32,33,16,27,28,29,20,21,17,22,19,18,34,35,36,24,23,25,26,39,38,37,41,40,42,44,43,45,46/E:(2,3)(10,11)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;d7;s4;d5;s6;s7;;d8s10;d9s17;s11d16;d12s13;d15s16;d14s18;s19;;;;s20;s22;s21;;s30;s30;s31;s24s32;s25s27;s26s28;s24;s29;s33;s23s36;s25s34;s26s35;d23;d24;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s38;s39;/rC:-2.2892,6.7494,0;;0,1.0057,0;-1.7941,7.6182,0;-1.7894,5.8832,0;3.4748,.0022,0;6.5998,2.5374,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;5.5997,2.5391,0;-.7889,7.6209,0;-.7842,5.8859,0;3.4735,1.0079,0;7.1013,3.4085,0;5.5977,4.2742,0;1.7371,0,0;1.7358,1.0057,0;5.0962,3.403,0;-.2788,6.7547,0;6.6028,4.2813,0;2.6012,1.5124,0;4.0962,3.4004,0;3.5812,8.9971,0;2.7211,6.7627,0;2.5912,5.2624,0;.7212,6.7574,0;2.5965,3.2624,0;7.1018,5.148,0;1.7119,10.2242,0;1.2096,11.0888,0;2.2142,9.3595,0;.7073,11.9535,0;2.7165,8.4948,0;1.7212,6.7601,0;2.5939,4.2624,0;3.5785,9.9971,0;7.6007,6.0146,0;.205,12.8182,0;3.5938,4.2651,0;3.2188,7.6301,0;1.7238,5.7601,0;3.5985,2.533,0;4.4486,8.4994,0;3.2235,5.8981,0;3.4559,5.7647,0;-2.7892,6.748,0;-.4327,-.2506,0;-.4337,1.2544,0;-2.0458,8.0502,0;-2.0389,5.4499,0;3.9078,-.2478,0;6.8497,2.1043,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;5.3503,2.1057,0;-.5413,8.0553,0;-.5343,5.4528,0;3.9064,1.258,0;7.6013,3.4077,0;5.3459,4.7062,0;.7198,7.2574,0;.7225,6.2574,0;2.0965,3.2611,0;3.0965,3.2637,0;7.5351,4.8985,0;6.6684,5.3975,0;1.2796,9.973,0;2.1442,10.4753,0;.7772,10.8377,0;1.6419,11.34,0;1.7819,9.1083,0;2.6466,9.6106,0;.2749,11.7024,0;1.1396,12.2047,0;2.2842,8.2436,0;1.7198,7.2601,0;2.0939,4.2611,0;3.1449,10.2459,0;4.0109,10.2482,0;8.034,5.7651,0;7.1674,6.2641,0;-.2274,12.5671,0;.6373,13.0694,0;3.8427,4.6987,0;3.7188,7.6314,0;1.2915,5.5089,0;7.8502,6.4479,0;-.0462,13.2506,0;
Duplicates	CHEMBL103397_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103397_s0_p7.sdf