CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111755_s0_p7 (12832)

Formula C₃₂H₄₈Cl₂N₈O₆

MW 711.69

InChIKey SOCQQLKLZZCIOF-HTTZNWEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 48

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 25

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 14

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.61

logP 3.2869

PSA 203.43

MR 193.4

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.8676

PM7_Total_Energy_ev -8375.84261

PM7_Electronic_Energy_ev -108269.17033

PM7_Dipole_Debye 5.77682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev 0.054

PM7_COSMO_Area_square_ang 541.53

PM7_COSMO_Volue_cubic_ang 839.15

PM7_Electron_Affinity_ev -0.054

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 8.45

PM7_Global_Hardness_ev 4.225

PM7_Global_Softness_ev 0.23668639053254437

PM7_Chemical_Potential_ev -4.171

PM7_Electronigativity_ev 4.171

PM7_Back_Donation_Energy_ev -1.05625

PM7_Electrophilicity_ev 2.0588450887573964

OPENEYE_Name (2~{R})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{R})-1-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate

SMILES c1cc(ccc1CCCC(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)[O-])CCCNC(=[NH2+])N)N(CCCl)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)CCCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)CCCNC(=[NH2])N)CCCl

InChI 1/C32H48Cl2N8O6/c33-14-19-40(20-15-34)23-12-10-22(11-13-23)5-1-9-27(43)38-21-28(44)41-17-3-7-25(41)29(45)39-24(6-2-16-37-32(35)36)30(46)42-18-4-8-26(42)31(47)48/h10-13,24-26H,1-9,14-21H2,(H,38,43)(H,39,45)(H,47,48)(H4,35,36,37)/f/h37-39H,35-36H2

InChI_3D 1S/C32H49Cl2N8O6/c33-14-19-40(20-15-34)23-12-10-22(11-13-23)5-1-9-27(43)38-21-28(44)41-17-3-7-25(41)29(45)39-24(6-2-16-37-32(35)36)30(46)42-18-4-8-26(42)31(47)48/h10-13,24-26,37H,1-9,14-21,35-36H2,(H,38,43)(H,39,45)(H,47,48)/t24-,25+,26+/m0/s1

AuxInfo 1/1/N:24,25,13,14,21,26,15,16,23,1,2,3,4,30,31,27,17,18,28,29,22,5,6,32,19,20,11,9,7,10,8,12,47,48,33,36,39,38,37,40,34,35,45,43,41,44,42,46/E:(10,11)(12,13)(14,15)(19,20)(33,34)(35,36)(47,48)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOO-ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s13;s14;s13;s14;s7s15;s8s16;s5;s9;s11;s21s23;;s25;s25;;;s28;s29;s10s26;d12;s9s17s19;s10s18s20;s12;s7s32;s11s22;s12s27;s6s28s29;d7;d8;d9;d10;d11;s8;s30;s31;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;s36;s37;s38;s39;s33;/rC:2.2196,8.2953,0;3.0894,6.794,0;3.0894,8.7992,0;3.9592,7.298,0;2.2241,7.2952,0;3.9636,8.3031,0;1.8142,1.8173,0;6.5911,4.5052,0;.4981,3.2926,0;4.1799,1.4487,0;-1.237,5.2899,0;6.3096,-2.5176,0;;3.6802,4.7411,0;1.0015,0,0;4.6817,4.7416,0;-.3065,.9518,0;3.3741,3.7892,0;1.3133,.9518,0;4.9939,3.7899,0;1.3588,6.7939,0;-.3687,3.7913,0;-.3717,5.7913,0;.4935,6.2926,0;4.3115,-.7834,0;3.8124,.0831,0;4.8105,-1.65,0;4.8273,9.8044,0;5.6956,8.3057,0;4.8258,10.8044,0;6.5624,7.8071,0;3.3133,.9497,0;6.8105,-1.6521,0;.5008,1.5426,0;4.1817,3.1987,0;6.8087,-3.3842,0;2.8142,1.8162,0;-1.2355,4.2899,0;5.3096,-2.5166,0;4.8288,8.8044,0;1.3151,2.6838,0;6.6934,5.5,0;1.3634,3.7939,0;5.0453,.9478,0;-2.1038,5.7886,0;7.4014,3.9192,0;4.8243,11.8044,0;7.4292,7.3084,0;1.7859,8.544,0;3.0895,6.294,0;3.0871,9.2992,0;4.3918,7.0474,0;.0518,-.4973,0;-.4893,-.1031,0;3.7318,5.2384,0;3.1909,4.844,0;1.4904,-.1047,0;.9488,-.4972,0;5.1706,4.8465,0;4.6288,5.2388,0;-.7634,.7487,0;-.5571,1.3845,0;2.9172,3.9921,0;3.1237,3.3564,0;1.7697,.7476,0;5.2446,3.3573,0;1.6095,6.3613,0;1.1081,7.2265,0;-.1193,4.2247,0;-.618,3.3579,0;-.6224,6.2239,0;-.1211,5.3586,0;.7442,5.86,0;.2429,6.7252,0;4.7447,-.5339,0;3.8782,-1.033,0;4.2457,.3327,0;3.3791,-.1664,0;5.2438,-1.4005,0;4.3773,-1.8995,0;5.3273,9.8052,0;4.3273,9.8037,0;5.4463,7.8724,0;5.945,8.7391,0;5.3258,10.8052,0;4.3258,10.8037,0;6.3131,7.3737,0;6.8118,8.2405,0;2.88,.7001,0;6.561,-1.2189,0;7.3087,-3.3847,0;6.5582,-3.8169,0;3.0647,2.249,0;-1.6681,4.0393,0;5.0591,-2.9493,0;7.3105,-1.6527,0;

Duplicates CHEMBL111755_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111755_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111755_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111755_s0_p7.sdf

Formula	C₃₂H₄₈Cl₂N₈O₆
MW	711.69
InChIKey	SOCQQLKLZZCIOF-HTTZNWEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	48
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	25
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	14
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.61
logP	3.2869
PSA	203.43
MR	193.4
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.8676
PM7_Total_Energy_ev	-8375.84261
PM7_Electronic_Energy_ev	-108269.17033
PM7_Dipole_Debye	5.77682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	0.054
PM7_COSMO_Area_square_ang	541.53
PM7_COSMO_Volue_cubic_ang	839.15
PM7_Electron_Affinity_ev	-0.054
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	8.45
PM7_Global_Hardness_ev	4.225
PM7_Global_Softness_ev	0.23668639053254437
PM7_Chemical_Potential_ev	-4.171
PM7_Electronigativity_ev	4.171
PM7_Back_Donation_Energy_ev	-1.05625
PM7_Electrophilicity_ev	2.0588450887573964
OPENEYE_Name	(2~{R})-1-[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{R})-1-[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
SMILES	c1cc(ccc1CCCC(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)[O-])CCCNC(=[NH2+])N)N(CCCl)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)CCCC(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)O)CCCNC(=[NH2])N)CCCl
InChI	1/C32H48Cl2N8O6/c33-14-19-40(20-15-34)23-12-10-22(11-13-23)5-1-9-27(43)38-21-28(44)41-17-3-7-25(41)29(45)39-24(6-2-16-37-32(35)36)30(46)42-18-4-8-26(42)31(47)48/h10-13,24-26H,1-9,14-21H2,(H,38,43)(H,39,45)(H,47,48)(H4,35,36,37)/f/h37-39H,35-36H2
InChI_3D	1S/C32H49Cl2N8O6/c33-14-19-40(20-15-34)23-12-10-22(11-13-23)5-1-9-27(43)38-21-28(44)41-17-3-7-25(41)29(45)39-24(6-2-16-37-32(35)36)30(46)42-18-4-8-26(42)31(47)48/h10-13,24-26,37H,1-9,14-21,35-36H2,(H,38,43)(H,39,45)(H,47,48)/t24-,25+,26+/m0/s1
AuxInfo	1/1/N:24,25,13,14,21,26,15,16,23,1,2,3,4,30,31,27,17,18,28,29,22,5,6,32,19,20,11,9,7,10,8,12,47,48,33,36,39,38,37,40,34,35,45,43,41,44,42,46/E:(10,11)(12,13)(14,15)(19,20)(33,34)(35,36)(47,48)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNNNOOOOOO-ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;;s13;s14;s13;s14;s7s15;s8s16;s5;s9;s11;s21s23;;s25;s25;;;s28;s29;s10s26;d12;s9s17s19;s10s18s20;s12;s7s32;s11s22;s12s27;s6s28s29;d7;d8;d9;d10;d11;s8;s30;s31;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s36;s36;s37;s38;s39;s33;/rC:2.2196,8.2953,0;3.0894,6.794,0;3.0894,8.7992,0;3.9592,7.298,0;2.2241,7.2952,0;3.9636,8.3031,0;1.8142,1.8173,0;6.5911,4.5052,0;.4981,3.2926,0;4.1799,1.4487,0;-1.237,5.2899,0;6.3096,-2.5176,0;;3.6802,4.7411,0;1.0015,0,0;4.6817,4.7416,0;-.3065,.9518,0;3.3741,3.7892,0;1.3133,.9518,0;4.9939,3.7899,0;1.3588,6.7939,0;-.3687,3.7913,0;-.3717,5.7913,0;.4935,6.2926,0;4.3115,-.7834,0;3.8124,.0831,0;4.8105,-1.65,0;4.8273,9.8044,0;5.6956,8.3057,0;4.8258,10.8044,0;6.5624,7.8071,0;3.3133,.9497,0;6.8105,-1.6521,0;.5008,1.5426,0;4.1817,3.1987,0;6.8087,-3.3842,0;2.8142,1.8162,0;-1.2355,4.2899,0;5.3096,-2.5166,0;4.8288,8.8044,0;1.3151,2.6838,0;6.6934,5.5,0;1.3634,3.7939,0;5.0453,.9478,0;-2.1038,5.7886,0;7.4014,3.9192,0;4.8243,11.8044,0;7.4292,7.3084,0;1.7859,8.544,0;3.0895,6.294,0;3.0871,9.2992,0;4.3918,7.0474,0;.0518,-.4973,0;-.4893,-.1031,0;3.7318,5.2384,0;3.1909,4.844,0;1.4904,-.1047,0;.9488,-.4972,0;5.1706,4.8465,0;4.6288,5.2388,0;-.7634,.7487,0;-.5571,1.3845,0;2.9172,3.9921,0;3.1237,3.3564,0;1.7697,.7476,0;5.2446,3.3573,0;1.6095,6.3613,0;1.1081,7.2265,0;-.1193,4.2247,0;-.618,3.3579,0;-.6224,6.2239,0;-.1211,5.3586,0;.7442,5.86,0;.2429,6.7252,0;4.7447,-.5339,0;3.8782,-1.033,0;4.2457,.3327,0;3.3791,-.1664,0;5.2438,-1.4005,0;4.3773,-1.8995,0;5.3273,9.8052,0;4.3273,9.8037,0;5.4463,7.8724,0;5.945,8.7391,0;5.3258,10.8052,0;4.3258,10.8037,0;6.3131,7.3737,0;6.8118,8.2405,0;2.88,.7001,0;6.561,-1.2189,0;7.3087,-3.3847,0;6.5582,-3.8169,0;3.0647,2.249,0;-1.6681,4.0393,0;5.0591,-2.9493,0;7.3105,-1.6527,0;
Duplicates	CHEMBL111755_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111755_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111755_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111755_s0_p7.sdf