CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186609_p0_t0 (2528464)

Formula C₂₀H₃₁N₇O₇

MW 481.51

InChIKey AEVYKERIFGNKMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 5

ONatoms 14

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -2.18

logP -0.4107

PSA 218.47

MR 119.92

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.52644

PM7_Total_Energy_ev -6240.70601

PM7_Electronic_Energy_ev -52921.89081

PM7_Dipole_Debye 14.93137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 482.79

PM7_COSMO_Volue_cubic_ang 558.12

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 7.629

PM7_Global_Hardness_ev 3.8145

PM7_Global_Softness_ev 0.26215755669157165

PM7_Chemical_Potential_ev -5.3255

PM7_Electronigativity_ev 5.3255

PM7_Back_Donation_Energy_ev -0.953625

PM7_Electrophilicity_ev 3.7175187114956088

OPENEYE_Name (1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[2-nitro-4-(tetrazol-1-yl)anilino]hexylamino]cyclohexane-1,2,3,4-tetrol

SMILES c1cc(c(cc1n2cnnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O

Canonical_SMILES OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N](=O)O)n2cnnn2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H31N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2

InChI_3D 1S/C20H32N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2,(H,33,34)/t15-,17-,18+,19-,20-/m0/s1

AuxInfo 1/0/N:15,16,17,18,1,2,19,20,3,8,14,4,5,6,9,7,10,11,12,13,25,26,21,22,23,24,27,34,30,31,32,33,28,29/E:(33,34)/CRV:27.5/rA:65cCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;s8;s9;s10;s11;s8s12;s13;;s15;s15;s16;s17;s18;d4;s21;d22;s4s5s23;s6s19;s9s20;s7;s27;d27;s10;s11;s12;s13;s14;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;s30;s31;s32;s33;s34;/rC:-.0603,2.0908,0;-.0662,3.0909,0;1.6748,2.0961,0;;.8058,1.5909,0;.8028,3.5961,0;1.6777,3.1012,0;-4.9599,10.7572,0;-5.2963,9.81,0;-6.2803,9.6315,0;-6.9313,10.3906,0;-6.5949,11.3378,0;-5.6076,11.526,0;-4.0972,12.4099,0;-1.81,6.0806,0;-2.679,6.5755,0;-.9411,5.5857,0;-3.548,7.0703,0;-.0721,5.0909,0;-4.417,7.5652,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;.7969,4.596,0;-5.2859,8.06,0;2.5423,3.6038,0;2.5393,4.6038,0;3.4098,3.1064,0;-7.788,8.7431,0;-8.4545,11.2521,0;-6.6156,13.0877,0;-5.9588,12.4622,0;-3.2341,12.915,0;-.4926,1.8396,0;-.5003,3.3389,0;2.1078,1.8461,0;-.4756,.1543,0;-4.5255,10.5098,0;-4.6401,11.1415,0;-4.8033,9.7266,0;-6.106,9.1628,0;-7.2489,10.0044,0;-7.0882,11.4198,0;-3.8446,11.9784,0;-4.3497,12.8414,0;-1.5626,6.5151,0;-2.0575,5.6461,0;-2.9264,6.141,0;-2.4316,7.0099,0;-.6936,6.0202,0;-1.1885,5.1513,0;-3.7954,6.6358,0;-3.3006,7.5048,0;.1753,5.5254,0;-.3195,4.6564,0;-4.6644,7.1307,0;-4.1695,7.9997,0;1.2284,4.8486,0;-5.7175,7.8075,0;-7.7836,8.2431,0;-8.8853,10.9983,0;-7.0515,13.3326,0;-5.6412,12.8484,0;-2.7997,12.6675,0;

Duplicates CHEMBL5186609_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t0.sdf

Formula	C₂₀H₃₁N₇O₇
MW	481.51
InChIKey	AEVYKERIFGNKMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	5
ONatoms	14
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-2.18
logP	-0.4107
PSA	218.47
MR	119.92
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.52644
PM7_Total_Energy_ev	-6240.70601
PM7_Electronic_Energy_ev	-52921.89081
PM7_Dipole_Debye	14.93137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	482.79
PM7_COSMO_Volue_cubic_ang	558.12
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	7.629
PM7_Global_Hardness_ev	3.8145
PM7_Global_Softness_ev	0.26215755669157165
PM7_Chemical_Potential_ev	-5.3255
PM7_Electronigativity_ev	5.3255
PM7_Back_Donation_Energy_ev	-0.953625
PM7_Electrophilicity_ev	3.7175187114956088
OPENEYE_Name	(1~{S},2~{S},3~{R},4~{S},5~{S})-1-(hydroxymethyl)-5-[6-[2-nitro-4-(tetrazol-1-yl)anilino]hexylamino]cyclohexane-1,2,3,4-tetrol
SMILES	c1cc(c(cc1n2cnnn2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O
Canonical_SMILES	OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N](=O)O)n2cnnn2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H31N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2
InChI_3D	1S/C20H32N7O7/c28-11-20(32)10-15(17(29)18(30)19(20)31)22-8-4-2-1-3-7-21-14-6-5-13(9-16(14)27(33)34)26-12-23-24-25-26/h5-6,9,12,15,17-19,21-22,28-32H,1-4,7-8,10-11H2,(H,33,34)/t15-,17-,18+,19-,20-/m0/s1
AuxInfo	1/0/N:15,16,17,18,1,2,19,20,3,8,14,4,5,6,9,7,10,11,12,13,25,26,21,22,23,24,27,34,30,31,32,33,28,29/E:(33,34)/CRV:27.5/rA:65cCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s2;s3d6;;s8;s9;s10;s11;s8s12;s13;;s15;s15;s16;s17;s18;d4;s21;d22;s4s5s23;s6s19;s9s20;s7;s27;d27;s10;s11;s12;s13;s14;s1;s2;s3;s4;s8;s8;s9;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;s26;s30;s31;s32;s33;s34;/rC:-.0603,2.0908,0;-.0662,3.0909,0;1.6748,2.0961,0;;.8058,1.5909,0;.8028,3.5961,0;1.6777,3.1012,0;-4.9599,10.7572,0;-5.2963,9.81,0;-6.2803,9.6315,0;-6.9313,10.3906,0;-6.5949,11.3378,0;-5.6076,11.526,0;-4.0972,12.4099,0;-1.81,6.0806,0;-2.679,6.5755,0;-.9411,5.5857,0;-3.548,7.0703,0;-.0721,5.0909,0;-4.417,7.5652,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;.7969,4.596,0;-5.2859,8.06,0;2.5423,3.6038,0;2.5393,4.6038,0;3.4098,3.1064,0;-7.788,8.7431,0;-8.4545,11.2521,0;-6.6156,13.0877,0;-5.9588,12.4622,0;-3.2341,12.915,0;-.4926,1.8396,0;-.5003,3.3389,0;2.1078,1.8461,0;-.4756,.1543,0;-4.5255,10.5098,0;-4.6401,11.1415,0;-4.8033,9.7266,0;-6.106,9.1628,0;-7.2489,10.0044,0;-7.0882,11.4198,0;-3.8446,11.9784,0;-4.3497,12.8414,0;-1.5626,6.5151,0;-2.0575,5.6461,0;-2.9264,6.141,0;-2.4316,7.0099,0;-.6936,6.0202,0;-1.1885,5.1513,0;-3.7954,6.6358,0;-3.3006,7.5048,0;.1753,5.5254,0;-.3195,4.6564,0;-4.6644,7.1307,0;-4.1695,7.9997,0;1.2284,4.8486,0;-5.7175,7.8075,0;-7.7836,8.2431,0;-8.8853,10.9983,0;-7.0515,13.3326,0;-5.6412,12.8484,0;-2.7997,12.6675,0;
Duplicates	CHEMBL5186609_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186609_p0_t0.sdf