CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187658_s0_p7 (2529580)

Formula C₃₃H₅₄N₉O₄

MW 640.85

InChIKey CJHXOBXHUXOSIO-XLJFIZEUNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 100

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 101

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.99

logP 2.0563

PSA 235.75

MR 182.035

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 361.13942

PM7_Total_Energy_ev -7618.46024

PM7_Electronic_Energy_ev -86364.39864

PM7_Dipole_Debye 24.74254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.666

PM7_LUMO_Energy_ev -6.566

PM7_COSMO_Area_square_ang 654.68

PM7_COSMO_Volue_cubic_ang 836.2

PM7_Electron_Affinity_ev 6.566

PM7_Ionization_Energy_ev 14.666

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -10.616

PM7_Electronigativity_ev 10.616

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 13.913513086419753

OPENEYE_Name [amino-[[(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(benzylamino)-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccccc2)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]

InChI 1/C33H51N9O4/c34-19-9-7-16-27(40-29(43)22-24-12-3-1-4-13-24)31(45)42-28(17-8-10-20-35)32(46)41-26(18-11-21-38-33(36)37)30(44)39-23-25-14-5-2-6-15-25/h1-6,12-15,26-28H,7-11,16-23,34-35H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,36,37,38)/p+3/fC33H54N9O4/h34-35,38-42H,36-37H2/q+3

InChI_3D 1S/C33H52N9O4/c34-19-9-7-16-27(40-29(43)22-24-12-3-1-4-13-24)31(45)42-28(17-8-10-20-35)32(46)41-26(18-11-21-38-33(36)37)30(44)39-23-25-14-5-2-6-15-25/h1-6,12-15,26-28,38H,7-11,16-23,34-37H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)/p+2/t26-,27-,28-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,21,20,23,22,24,7,8,9,10,26,25,27,29,28,30,18,19,11,12,31,33,32,13,14,16,15,17,37,36,34,35,42,38,39,40,41,43,44,46,45/E:(3,4)(5,6)(12,13)(14,15)(36,37)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+N+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11s13;s12;;;s20;s21;;s20;s21;s24;s22;s23;s24;s14s27;s15s25;s16s26;d17;s17;s28;s29;s14s19;s13s33;s15s31;s16s32;s17s30;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s34;s36;s37;/rC:;3.7268,13.2156,0;-.8675,.4975,0;.8675,.4975,0;3.2243,12.351,0;4.7269,13.2185,0;-.8675,1.5027,0;.8675,1.5027,0;3.7269,11.4804,0;5.2295,12.3479,0;0,2.0104,0;4.732,11.4745,0;0,4.0104,0;5.232,8.8764,0;3.366,7.3764,0;1.866,5.5104,0;-.268,9.7424,0;0,3.0104,0;5.232,10.6085,0;5.366,6.3764,0;-1.134,5.5104,0;6.366,6.3764,0;-2.134,5.5104,0;2.232,8.8764,0;4.366,6.3764,0;-.134,5.5104,0;3.232,8.8764,0;7.366,6.3764,0;-3.134,5.5104,0;1.232,8.8764,0;4.232,8.8764,0;3.366,6.3764,0;.866,5.5104,0;.232,10.6085,0;-1.268,9.7424,0;8.366,6.3764,0;-4.134,5.5104,0;5.732,9.7425,0;.866,4.5104,0;4.232,7.8764,0;2.366,6.3764,0;.232,8.8764,0;-.866,4.5104,0;5.732,8.0104,0;2.5,7.8764,0;2.366,4.6444,0;0,-.5,0;3.4768,13.6486,0;-1.3001,.2469,0;1.3001,.2469,0;2.7243,12.3517,0;4.9762,13.6518,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4756,11.0482,0;5.7295,12.3494,0;.5,3.0104,0;-.5,3.0104,0;4.799,10.3585,0;5.6651,10.8585,0;5.366,6.8764,0;5.366,5.8764,0;-1.134,6.0104,0;-1.134,5.0104,0;6.366,5.8764,0;6.366,6.8764,0;-2.134,5.0104,0;-2.134,6.0104,0;2.232,9.3764,0;2.232,8.3764,0;4.366,6.8764,0;4.366,5.8764,0;-.134,6.0104,0;-.134,5.0104,0;3.232,9.3764,0;3.232,8.3764,0;7.366,5.8764,0;7.366,6.8764,0;-3.134,5.0104,0;-3.134,6.0104,0;1.232,9.3764,0;1.232,8.3764,0;4.232,9.3764,0;3.366,5.8764,0;.866,6.0104,0;.732,10.6085,0;-1.518,9.3094,0;-1.518,10.1755,0;8.366,5.8764,0;8.366,6.8764,0;-4.134,5.0104,0;-4.134,6.0104,0;6.232,9.7425,0;1.299,4.2604,0;4.6651,7.6264,0;2.116,6.8094,0;-.018,8.4434,0;-.018,11.0415,0;8.866,6.3764,0;-4.634,5.5104,0;

Duplicates CHEMBL5187658_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p7.sdf

Formula	C₃₃H₅₄N₉O₄
MW	640.85
InChIKey	CJHXOBXHUXOSIO-XLJFIZEUNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	100
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	101
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.99
logP	2.0563
PSA	235.75
MR	182.035
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	361.13942
PM7_Total_Energy_ev	-7618.46024
PM7_Electronic_Energy_ev	-86364.39864
PM7_Dipole_Debye	24.74254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.666
PM7_LUMO_Energy_ev	-6.566
PM7_COSMO_Area_square_ang	654.68
PM7_COSMO_Volue_cubic_ang	836.2
PM7_Electron_Affinity_ev	6.566
PM7_Ionization_Energy_ev	14.666
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-10.616
PM7_Electronigativity_ev	10.616
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	13.913513086419753
OPENEYE_Name	[amino-[[(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanoyl]amino]-5-(benzylamino)-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCc2ccccc2)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
InChI	1/C33H51N9O4/c34-19-9-7-16-27(40-29(43)22-24-12-3-1-4-13-24)31(45)42-28(17-8-10-20-35)32(46)41-26(18-11-21-38-33(36)37)30(44)39-23-25-14-5-2-6-15-25/h1-6,12-15,26-28H,7-11,16-23,34-35H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)(H4,36,37,38)/p+3/fC33H54N9O4/h34-35,38-42H,36-37H2/q+3
InChI_3D	1S/C33H52N9O4/c34-19-9-7-16-27(40-29(43)22-24-12-3-1-4-13-24)31(45)42-28(17-8-10-20-35)32(46)41-26(18-11-21-38-33(36)37)30(44)39-23-25-14-5-2-6-15-25/h1-6,12-15,26-28,38H,7-11,16-23,34-37H2,(H,39,44)(H,40,43)(H,41,46)(H,42,45)/p+2/t26-,27-,28-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,21,20,23,22,24,7,8,9,10,26,25,27,29,28,30,18,19,11,12,31,33,32,13,14,16,15,17,37,36,34,35,42,38,39,40,41,43,44,46,45/E:(3,4)(5,6)(12,13)(14,15)(36,37)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+N+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11s13;s12;;;s20;s21;;s20;s21;s24;s22;s23;s24;s14s27;s15s25;s16s26;d17;s17;s28;s29;s14s19;s13s33;s15s31;s16s32;s17s30;d13;d14;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s35;s36;s36;s37;s37;s38;s39;s40;s41;s42;s34;s36;s37;/rC:;3.7268,13.2156,0;-.8675,.4975,0;.8675,.4975,0;3.2243,12.351,0;4.7269,13.2185,0;-.8675,1.5027,0;.8675,1.5027,0;3.7269,11.4804,0;5.2295,12.3479,0;0,2.0104,0;4.732,11.4745,0;0,4.0104,0;5.232,8.8764,0;3.366,7.3764,0;1.866,5.5104,0;-.268,9.7424,0;0,3.0104,0;5.232,10.6085,0;5.366,6.3764,0;-1.134,5.5104,0;6.366,6.3764,0;-2.134,5.5104,0;2.232,8.8764,0;4.366,6.3764,0;-.134,5.5104,0;3.232,8.8764,0;7.366,6.3764,0;-3.134,5.5104,0;1.232,8.8764,0;4.232,8.8764,0;3.366,6.3764,0;.866,5.5104,0;.232,10.6085,0;-1.268,9.7424,0;8.366,6.3764,0;-4.134,5.5104,0;5.732,9.7425,0;.866,4.5104,0;4.232,7.8764,0;2.366,6.3764,0;.232,8.8764,0;-.866,4.5104,0;5.732,8.0104,0;2.5,7.8764,0;2.366,4.6444,0;0,-.5,0;3.4768,13.6486,0;-1.3001,.2469,0;1.3001,.2469,0;2.7243,12.3517,0;4.9762,13.6518,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4756,11.0482,0;5.7295,12.3494,0;.5,3.0104,0;-.5,3.0104,0;4.799,10.3585,0;5.6651,10.8585,0;5.366,6.8764,0;5.366,5.8764,0;-1.134,6.0104,0;-1.134,5.0104,0;6.366,5.8764,0;6.366,6.8764,0;-2.134,5.0104,0;-2.134,6.0104,0;2.232,9.3764,0;2.232,8.3764,0;4.366,6.8764,0;4.366,5.8764,0;-.134,6.0104,0;-.134,5.0104,0;3.232,9.3764,0;3.232,8.3764,0;7.366,5.8764,0;7.366,6.8764,0;-3.134,5.0104,0;-3.134,6.0104,0;1.232,9.3764,0;1.232,8.3764,0;4.232,9.3764,0;3.366,5.8764,0;.866,6.0104,0;.732,10.6085,0;-1.518,9.3094,0;-1.518,10.1755,0;8.366,5.8764,0;8.366,6.8764,0;-4.134,5.0104,0;-4.134,6.0104,0;6.232,9.7425,0;1.299,4.2604,0;4.6651,7.6264,0;2.116,6.8094,0;-.018,8.4434,0;-.018,11.0415,0;8.866,6.3764,0;-4.634,5.5104,0;
Duplicates	CHEMBL5187658_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187658_s0_p7.sdf