CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186041_m2_s0_p0 (2527861)

Formula C₃₁H₆₈N₆O₆P₂

MW 682.86

InChIKey TVJQUIWTVSBJSU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 45

Number_Rings 2

Number_Bonds 114

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.18

logP 7.0099

PSA 201.24

MR 185.192

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.46029

PM7_Total_Energy_ev -7969.66497

PM7_Electronic_Energy_ev -99987.86961

PM7_Dipole_Debye 6.94562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 638.13

PM7_COSMO_Volue_cubic_ang 910.45

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -4.3265

PM7_Electronigativity_ev 4.3265

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 2.2055617120301636

OPENEYE_Name ~{N}'-(3-aminopropyl)-~{N}'-[2-[3-[2-[bis(3-aminopropyl)amino]ethyl-(cyclopentylmethoxy)phosphoryl]oxypropoxy-(cyclopentylmethoxy)phosphoryl]ethyl]propane-1,3-diamine

SMILES C1CCC(C1)COP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCC2CCCC2

Canonical_SMILES NCCCN(CC[P@](=O)(OCC1CCCC1)OCCCO[P@@](=O)(CCN(CCCN)CCCN)OCC1CCCC1)CCCN

InChI 1/C31H68N6O6P2/c32-14-5-18-36(19-6-15-33)22-26-44(38,42-28-30-10-1-2-11-30)40-24-9-25-41-45(39,43-29-31-12-3-4-13-31)27-23-37(20-7-16-34)21-8-17-35/h30-31H,1-29,32-35H2

InChI_3D 1S/C31H68N6O6P2/c32-14-5-18-36(19-6-15-33)22-26-44(38,42-28-30-10-1-2-11-30)40-24-9-25-41-45(39,43-29-31-12-3-4-13-31)27-23-37(20-7-16-34)21-8-17-35/h30-31H,1-29,32-35H2/t44-,45+

AuxInfo 1/0/N:1,2,3,4,13,14,15,16,17,5,6,7,8,18,19,20,21,22,23,24,25,26,27,28,29,30,31,11,12,9,10,32,33,34,35,36,37,38,39,42,43,40,41,44,45/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15,16,17)(18,19,20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34,35)(36,37)(38,39)(40,41)(42,43)(44,45)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s3;s4;s5s6;s7s8;s9;s10;;;;;;s13;s14;s15;s16;s13;s14;s15;s16;;;s17;s17;s26;s27;s18;s19;s20;s21;s22s23s26;s24s25s27;;;s11;s12;s28;s29;s30d38s40s42;s31d39s41s43;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;/rC:;.3117,.9519,0;-11.9063,4.3404,0;-12.218,3.3885,0;-1.0014,0,0;-.5007,1.5426,0;-10.9049,4.3404,0;-11.4056,2.7978,0;-1.3079,.9519,0;-10.5984,3.3885,0;-2.9071,.2411,0;-8.9992,4.0993,0;-1.5273,-3.5229,0;-4.6928,-4.9299,0;-10.379,7.8633,0;-7.2135,9.2703,0;-5.9531,2.1702,0;-.5328,-3.6281,0;-5.281,-5.7386,0;-11.3735,7.9685,0;-6.6252,10.0789,0;-2.5217,-3.4178,0;-4.1045,-4.1213,0;-9.3846,7.7581,0;-7.8018,8.4616,0;-3.9223,-2.3988,0;-7.984,6.7392,0;-5.547,1.2564,0;-6.3593,3.084,0;-4.3285,-1.485,0;-7.5778,5.8254,0;.4617,-3.7332,0;-5.8693,-6.5472,0;-12.3679,8.0736,0;-6.0369,10.8876,0;-3.5162,-3.3126,0;-8.3901,7.653,0;-5.6485,-.9774,0;-6.2578,5.3178,0;-3.8209,-.165,0;-8.0854,4.5054,0;-5.1408,.3426,0;-6.7655,3.9978,0;-4.7347,-.5712,0;-7.1716,4.9116,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-12.3952,4.4451,0;-11.8536,4.8376,0;-12.4684,2.9557,0;-12.6744,3.5926,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-10.9567,4.8377,0;-10.4156,4.4435,0;-11.0702,2.4269,0;-11.7398,2.4259,0;-1.5585,1.3846,0;-10.3478,2.9558,0;-2.704,-.2158,0;-3.1101,.698,0;-9.2023,4.5562,0;-8.7962,3.6424,0;-1.5798,-4.0201,0;-1.4747,-3.0257,0;-5.0971,-4.6358,0;-4.2884,-5.2241,0;-10.3265,8.3605,0;-10.4316,7.3661,0;-6.8092,8.9761,0;-7.6179,9.5644,0;-6.41,1.9671,0;-5.4962,2.3733,0;-.5854,-4.1253,0;-.4802,-3.1308,0;-4.8767,-6.0327,0;-5.6854,-5.4444,0;-11.4261,7.4712,0;-11.3209,8.4657,0;-7.0296,10.3731,0;-6.2209,9.7848,0;-2.5743,-3.915,0;-2.4691,-2.9205,0;-4.5088,-3.8271,0;-3.7001,-4.4154,0;-9.332,8.2554,0;-9.4372,7.2609,0;-7.3975,8.1675,0;-8.2061,8.7558,0;-3.4654,-2.1957,0;-4.3792,-2.6019,0;-8.4409,6.5361,0;-7.5271,6.9423,0;-5.0901,1.4595,0;-6.0039,1.0533,0;-6.8162,2.8809,0;-5.9024,3.2871,0;-4.7854,-1.6881,0;-3.8716,-1.2819,0;-7.1209,6.0285,0;-8.0347,5.6223,0;.6647,-4.1901,0;.7558,-3.3289,0;-5.6663,-7.0041,0;-6.3666,-6.4946,0;-12.6621,7.6693,0;-12.571,8.5305,0;-6.24,11.3445,0;-5.5397,10.835,0;

Duplicates CHEMBL5186041_m2_s0_p0;CHEMBL5222096_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186041_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186041_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186041_m2_s0_p0.sdf

Formula	C₃₁H₆₈N₆O₆P₂
MW	682.86
InChIKey	TVJQUIWTVSBJSU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	45
Number_Rings	2
Number_Bonds	114
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.18
logP	7.0099
PSA	201.24
MR	185.192
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.46029
PM7_Total_Energy_ev	-7969.66497
PM7_Electronic_Energy_ev	-99987.86961
PM7_Dipole_Debye	6.94562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	638.13
PM7_COSMO_Volue_cubic_ang	910.45
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-4.3265
PM7_Electronigativity_ev	4.3265
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	2.2055617120301636
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-[2-[3-[2-[bis(3-aminopropyl)amino]ethyl-(cyclopentylmethoxy)phosphoryl]oxypropoxy-(cyclopentylmethoxy)phosphoryl]ethyl]propane-1,3-diamine
SMILES	C1CCC(C1)COP(=O)(CCN(CCCN)CCCN)OCCCOP(=O)(CCN(CCCN)CCCN)OCC2CCCC2
Canonical_SMILES	NCCCN(CC[P@](=O)(OCC1CCCC1)OCCCO[P@@](=O)(CCN(CCCN)CCCN)OCC1CCCC1)CCCN
InChI	1/C31H68N6O6P2/c32-14-5-18-36(19-6-15-33)22-26-44(38,42-28-30-10-1-2-11-30)40-24-9-25-41-45(39,43-29-31-12-3-4-13-31)27-23-37(20-7-16-34)21-8-17-35/h30-31H,1-29,32-35H2
InChI_3D	1S/C31H68N6O6P2/c32-14-5-18-36(19-6-15-33)22-26-44(38,42-28-30-10-1-2-11-30)40-24-9-25-41-45(39,43-29-31-12-3-4-13-31)27-23-37(20-7-16-34)21-8-17-35/h30-31H,1-29,32-35H2/t44-,45+
AuxInfo	1/0/N:1,2,3,4,13,14,15,16,17,5,6,7,8,18,19,20,21,22,23,24,25,26,27,28,29,30,31,11,12,9,10,32,33,34,35,36,37,38,39,42,43,40,41,44,45/E:(1,2,3,4)(5,6,7,8)(10,11,12,13)(14,15,16,17)(18,19,20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33,34,35)(36,37)(38,39)(40,41)(42,43)(44,45)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s1;s2;s3;s4;s5s6;s7s8;s9;s10;;;;;;s13;s14;s15;s16;s13;s14;s15;s16;;;s17;s17;s26;s27;s18;s19;s20;s21;s22s23s26;s24s25s27;;;s11;s12;s28;s29;s30d38s40s42;s31d39s41s43;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;/rC:;.3117,.9519,0;-11.9063,4.3404,0;-12.218,3.3885,0;-1.0014,0,0;-.5007,1.5426,0;-10.9049,4.3404,0;-11.4056,2.7978,0;-1.3079,.9519,0;-10.5984,3.3885,0;-2.9071,.2411,0;-8.9992,4.0993,0;-1.5273,-3.5229,0;-4.6928,-4.9299,0;-10.379,7.8633,0;-7.2135,9.2703,0;-5.9531,2.1702,0;-.5328,-3.6281,0;-5.281,-5.7386,0;-11.3735,7.9685,0;-6.6252,10.0789,0;-2.5217,-3.4178,0;-4.1045,-4.1213,0;-9.3846,7.7581,0;-7.8018,8.4616,0;-3.9223,-2.3988,0;-7.984,6.7392,0;-5.547,1.2564,0;-6.3593,3.084,0;-4.3285,-1.485,0;-7.5778,5.8254,0;.4617,-3.7332,0;-5.8693,-6.5472,0;-12.3679,8.0736,0;-6.0369,10.8876,0;-3.5162,-3.3126,0;-8.3901,7.653,0;-5.6485,-.9774,0;-6.2578,5.3178,0;-3.8209,-.165,0;-8.0854,4.5054,0;-5.1408,.3426,0;-6.7655,3.9978,0;-4.7347,-.5712,0;-7.1716,4.9116,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-12.3952,4.4451,0;-11.8536,4.8376,0;-12.4684,2.9557,0;-12.6744,3.5926,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-10.9567,4.8377,0;-10.4156,4.4435,0;-11.0702,2.4269,0;-11.7398,2.4259,0;-1.5585,1.3846,0;-10.3478,2.9558,0;-2.704,-.2158,0;-3.1101,.698,0;-9.2023,4.5562,0;-8.7962,3.6424,0;-1.5798,-4.0201,0;-1.4747,-3.0257,0;-5.0971,-4.6358,0;-4.2884,-5.2241,0;-10.3265,8.3605,0;-10.4316,7.3661,0;-6.8092,8.9761,0;-7.6179,9.5644,0;-6.41,1.9671,0;-5.4962,2.3733,0;-.5854,-4.1253,0;-.4802,-3.1308,0;-4.8767,-6.0327,0;-5.6854,-5.4444,0;-11.4261,7.4712,0;-11.3209,8.4657,0;-7.0296,10.3731,0;-6.2209,9.7848,0;-2.5743,-3.915,0;-2.4691,-2.9205,0;-4.5088,-3.8271,0;-3.7001,-4.4154,0;-9.332,8.2554,0;-9.4372,7.2609,0;-7.3975,8.1675,0;-8.2061,8.7558,0;-3.4654,-2.1957,0;-4.3792,-2.6019,0;-8.4409,6.5361,0;-7.5271,6.9423,0;-5.0901,1.4595,0;-6.0039,1.0533,0;-6.8162,2.8809,0;-5.9024,3.2871,0;-4.7854,-1.6881,0;-3.8716,-1.2819,0;-7.1209,6.0285,0;-8.0347,5.6223,0;.6647,-4.1901,0;.7558,-3.3289,0;-5.6663,-7.0041,0;-6.3666,-6.4946,0;-12.6621,7.6693,0;-12.571,8.5305,0;-6.24,11.3445,0;-5.5397,10.835,0;
Duplicates	CHEMBL5186041_m2_s0_p0;CHEMBL5222096_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186041_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186041_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186041_m2_s0_p0.sdf