CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189214_s0_p7 (2531275)

Formula C₃₃H₆₂N₁₀O₄

MW 662.92

InChIKey OXNUFMFKAGDSTC-ZCOGMNCONA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 109

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 110

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 14

HB_Donor 9

HB_Acceptor 4

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.07

logP 1.35

PSA 240.19

MR 192.049

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 555.26074

PM7_Total_Energy_ev -7903.35397

PM7_Electronic_Energy_ev -89862.67975

PM7_Dipole_Debye 23.83703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.157

PM7_LUMO_Energy_ev -7.886

PM7_COSMO_Area_square_ang 724.17

PM7_COSMO_Volue_cubic_ang 876.19

PM7_Electron_Affinity_ev 7.886

PM7_Ionization_Energy_ev 16.157

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -12.0215

PM7_Electronigativity_ev 12.0215

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 17.472671049449886

OPENEYE_Name [amino-[[(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanoyl]amino]-5-[(1-methylpiperidin-1-ium-4-yl)methylamino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC2CC[NH+](CC2)C)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NC[C@@H]1CC[N@H+](CC1)C)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]

InChI 1/C33H58N10O4/c1-43-20-15-25(16-21-43)23-39-30(45)26(14-9-19-38-33(36)37)41-32(47)28(13-6-8-18-35)42-31(46)27(12-5-7-17-34)40-29(44)22-24-10-3-2-4-11-24/h2-4,10-11,25-28H,5-9,12-23,34-35H2,1H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)(H4,36,37,38)/p+4/fC33H62N10O4/h34-35,38-43H,36-37H2/q+4

InChI_3D 1S/C33H59N10O4/c1-43-20-15-25(16-21-43)23-39-30(45)26(14-9-19-38-33(36)37)41-32(47)28(13-6-8-18-35)42-31(46)27(12-5-7-17-34)40-29(44)22-24-10-3-2-4-11-24/h2-4,10-11,25-28,38H,5-9,12-23,34-37H2,1H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)/p+3/t26-,27-,28-/m0/s1

AuxInfo 1/1/N:17,1,2,3,21,20,23,22,24,4,5,26,25,27,12,13,29,28,30,14,15,18,19,6,16,31,33,32,7,8,10,9,11,38,37,34,36,43,39,40,41,42,35,44,45,47,46/E:(3,4)(10,11)(15,16)(20,21)(36,37)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NN+N+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12;s13;s12s13;;s6s7;s16;;;s20;s21;;s20;s21;s24;s22;s23;s24;s8s27;s9s25;s10s26;d11;s14s15s17;s11;s28;s29;s8s19;s7s33;s9s31;s10s32;s11s30;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;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;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s34;s35;s37;s38;/rC:9.6125,-4.1499,0;9.2723,-5.0903,0;8.9727,-3.3814,0;8.2822,-5.2639,0;7.9826,-3.555,0;7.6323,-4.4971,0;5.6624,-4.8425,0;1.4227,-3.0477,0;1.5498,-4.5483,0;3.3495,-6.1272,0;-4.1442,-3.1445,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;6.6474,-4.6698,0;1.1236,-1.3417,0;-.2475,-5.8787,0;4.6799,-7.9245,0;-1.2325,-6.0514,0;4.8526,-8.9095,0;-1.5322,-3.5658,0;.7375,-5.706,0;4.5072,-6.9395,0;-.5473,-3.3931,0;-1.0598,-7.0363,0;5.0253,-9.8944,0;-2.5172,-3.7385,0;.4377,-3.2204,0;1.7225,-5.5333,0;4.3345,-5.9545,0;-5.1292,-3.3172,0;0,2.0104,0;-3.8013,-2.2051,0;-.8871,-8.0213,0;5.1979,-10.8794,0;1.7656,-2.1083,0;5.3194,-5.7818,0;.6104,-4.2054,0;2.7074,-5.3606,0;-3.5022,-3.9112,0;5.0203,-4.0758,0;2.0647,-3.8144,0;2.3164,-3.9062,0;3.0066,-7.0666,0;10.105,-4.0636,0;9.5939,-5.4732,0;9.1448,-2.9119,0;8.1121,-5.7341,0;7.6627,-3.1707,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;6.7337,-5.1623,0;6.561,-4.1773,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.3338,-5.3862,0;-.1611,-6.3711,0;5.1723,-7.8381,0;4.1874,-8.0108,0;-1.7249,-6.1377,0;-1.3188,-5.5589,0;4.3601,-8.9958,0;5.345,-8.8231,0;-1.4459,-4.0583,0;-1.6186,-3.0733,0;.6512,-5.2135,0;.8238,-6.1985,0;4.9997,-6.8532,0;4.0147,-7.0259,0;-.6336,-2.9006,0;-.4609,-3.8856,0;-1.5522,-7.1227,0;-.5673,-6.95,0;4.5328,-9.9808,0;5.5177,-9.8081,0;-2.4309,-4.231,0;-2.6036,-3.246,0;.3514,-2.7279,0;1.8088,-6.0258,0;4.2481,-5.4621,0;-5.3007,-3.7869,0;-4.1223,-1.8218,0;-3.3088,-2.1188,0;-1.3795,-8.1077,0;-.3946,-7.935,0;4.7055,-10.9658,0;5.6904,-10.7931,0;2.2581,-2.022,0;5.6405,-6.1652,0;.2271,-4.5264,0;2.8789,-4.8909,0;-3.6736,-4.3808,0;-5.4502,-2.9339,0;.3221,2.3928,0;-.8007,-8.5138,0;5.2843,-11.3719,0;

Duplicates CHEMBL5189214_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p7.sdf

Formula	C₃₃H₆₂N₁₀O₄
MW	662.92
InChIKey	OXNUFMFKAGDSTC-ZCOGMNCONA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	109
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	110
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	14
HB_Donor	9
HB_Acceptor	4
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.07
logP	1.35
PSA	240.19
MR	192.049
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	555.26074
PM7_Total_Energy_ev	-7903.35397
PM7_Electronic_Energy_ev	-89862.67975
PM7_Dipole_Debye	23.83703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.157
PM7_LUMO_Energy_ev	-7.886
PM7_COSMO_Area_square_ang	724.17
PM7_COSMO_Volue_cubic_ang	876.19
PM7_Electron_Affinity_ev	7.886
PM7_Ionization_Energy_ev	16.157
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-12.0215
PM7_Electronigativity_ev	12.0215
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	17.472671049449886
OPENEYE_Name	[amino-[[(4~{S})-4-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]hexanoyl]amino]-5-[(1-methylpiperidin-1-ium-4-yl)methylamino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC2CC[NH+](CC2)C)CCCNC(=[NH2+])N)CCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)NC[C@@H]1CC[N@H+](CC1)C)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
InChI	1/C33H58N10O4/c1-43-20-15-25(16-21-43)23-39-30(45)26(14-9-19-38-33(36)37)41-32(47)28(13-6-8-18-35)42-31(46)27(12-5-7-17-34)40-29(44)22-24-10-3-2-4-11-24/h2-4,10-11,25-28H,5-9,12-23,34-35H2,1H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)(H4,36,37,38)/p+4/fC33H62N10O4/h34-35,38-43H,36-37H2/q+4
InChI_3D	1S/C33H59N10O4/c1-43-20-15-25(16-21-43)23-39-30(45)26(14-9-19-38-33(36)37)41-32(47)28(13-6-8-18-35)42-31(46)27(12-5-7-17-34)40-29(44)22-24-10-3-2-4-11-24/h2-4,10-11,25-28,38H,5-9,12-23,34-37H2,1H3,(H,39,45)(H,40,44)(H,41,47)(H,42,46)/p+3/t26-,27-,28-/m0/s1
AuxInfo	1/1/N:17,1,2,3,21,20,23,22,24,4,5,26,25,27,12,13,29,28,30,14,15,18,19,6,16,31,33,32,7,8,10,9,11,38,37,34,36,43,39,40,41,42,35,44,45,47,46/E:(3,4)(10,11)(15,16)(20,21)(36,37)/F:m/E:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NN+N+NNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12;s13;s12s13;;s6s7;s16;;;s20;s21;;s20;s21;s24;s22;s23;s24;s8s27;s9s25;s10s26;d11;s14s15s17;s11;s28;s29;s8s19;s7s33;s9s31;s10s32;s11s30;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;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;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s34;s35;s37;s38;/rC:9.6125,-4.1499,0;9.2723,-5.0903,0;8.9727,-3.3814,0;8.2822,-5.2639,0;7.9826,-3.555,0;7.6323,-4.4971,0;5.6624,-4.8425,0;1.4227,-3.0477,0;1.5498,-4.5483,0;3.3495,-6.1272,0;-4.1442,-3.1445,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;6.6474,-4.6698,0;1.1236,-1.3417,0;-.2475,-5.8787,0;4.6799,-7.9245,0;-1.2325,-6.0514,0;4.8526,-8.9095,0;-1.5322,-3.5658,0;.7375,-5.706,0;4.5072,-6.9395,0;-.5473,-3.3931,0;-1.0598,-7.0363,0;5.0253,-9.8944,0;-2.5172,-3.7385,0;.4377,-3.2204,0;1.7225,-5.5333,0;4.3345,-5.9545,0;-5.1292,-3.3172,0;0,2.0104,0;-3.8013,-2.2051,0;-.8871,-8.0213,0;5.1979,-10.8794,0;1.7656,-2.1083,0;5.3194,-5.7818,0;.6104,-4.2054,0;2.7074,-5.3606,0;-3.5022,-3.9112,0;5.0203,-4.0758,0;2.0647,-3.8144,0;2.3164,-3.9062,0;3.0066,-7.0666,0;10.105,-4.0636,0;9.5939,-5.4732,0;9.1448,-2.9119,0;8.1121,-5.7341,0;7.6627,-3.1707,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;6.7337,-5.1623,0;6.561,-4.1773,0;1.5069,-1.0206,0;.7402,-1.6627,0;-.3338,-5.3862,0;-.1611,-6.3711,0;5.1723,-7.8381,0;4.1874,-8.0108,0;-1.7249,-6.1377,0;-1.3188,-5.5589,0;4.3601,-8.9958,0;5.345,-8.8231,0;-1.4459,-4.0583,0;-1.6186,-3.0733,0;.6512,-5.2135,0;.8238,-6.1985,0;4.9997,-6.8532,0;4.0147,-7.0259,0;-.6336,-2.9006,0;-.4609,-3.8856,0;-1.5522,-7.1227,0;-.5673,-6.95,0;4.5328,-9.9808,0;5.5177,-9.8081,0;-2.4309,-4.231,0;-2.6036,-3.246,0;.3514,-2.7279,0;1.8088,-6.0258,0;4.2481,-5.4621,0;-5.3007,-3.7869,0;-4.1223,-1.8218,0;-3.3088,-2.1188,0;-1.3795,-8.1077,0;-.3946,-7.935,0;4.7055,-10.9658,0;5.6904,-10.7931,0;2.2581,-2.022,0;5.6405,-6.1652,0;.2271,-4.5264,0;2.8789,-4.8909,0;-3.6736,-4.3808,0;-5.4502,-2.9339,0;.3221,2.3928,0;-.8007,-8.5138,0;5.2843,-11.3719,0;
Duplicates	CHEMBL5189214_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189214_s0_p7.sdf