CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112343_p7 (13517)

Formula C₃₂H₃₆N₃O₃

MW 510.65

InChIKey UURQJIXVTBCUTF-PDVLTKATNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.35

logP 5.7573

PSA 85.9

MR 164.543

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.21416

PM7_Total_Energy_ev -5853.28035

PM7_Electronic_Energy_ev -63344.17502

PM7_Dipole_Debye 14.26784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.115

PM7_LUMO_Energy_ev -4.09

PM7_COSMO_Area_square_ang 488.69

PM7_COSMO_Volue_cubic_ang 633.55

PM7_Electron_Affinity_ev 4.09

PM7_Ionization_Energy_ev 11.115

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -7.6025

PM7_Electronigativity_ev 7.6025

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 8.227474199288256

OPENEYE_Name 2-[4-[(8-benzyl-2-butyl-4-oxo-3-aza-1,8-diazoniaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoate

SMILES c1ccc(cc1)C[NH+]2CCC3(C(=O)N(C(=[NH+]3)CCCC)Cc4ccc(cc4)c5ccccc5C(=O)[O-])CC2

Canonical_SMILES CCCCC1=[NH][C@]2(C(=O)N1Cc1ccc(cc1)c1ccccc1C(=O)O)CC[N@@H+](CC2)Cc1ccccc1

InChI 1/C32H35N3O3/c1-2-3-13-29-33-32(18-20-34(21-19-32)22-24-9-5-4-6-10-24)31(38)35(29)23-25-14-16-26(17-15-25)27-11-7-8-12-28(27)30(36)37/h4-12,14-17H,2-3,13,18-23H2,1H3,(H,36,37)/p+1/fC32H36N3O3/h33-34H/q+1

InChI_3D 1S/C32H36N3O3/c1-2-3-13-29-33-32(18-20-34(21-19-32)22-24-9-5-4-6-10-24)31(38)35(29)23-25-14-16-26(17-15-25)27-11-7-8-12-28(27)30(36)37/h4-12,14-17,33H,2-3,13,18-23H2,1H3,(H,36,37)/p+1

AuxInfo 1/1/N:27,31,32,1,4,5,2,3,10,11,6,9,30,12,13,7,8,22,23,24,25,29,28,17,18,14,15,16,20,21,19,26,33,35,34,37,38,36/E:(5,6)(9,10)(14,15)(16,17)(18,19)(20,21)(36,37)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;s7d8;d6s14;d9s15;d10s11;s12d13;;;s16;;;s22;s23;s19s22s23;;s18;s17;s20;s27;s30s31;d20s26;s19s20s28;s24s25s29;d19;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;/rC:-3.6389,-3.0692,0;8.9064,5.5071,0;9.8243,5.1103,0;-3.8179,-2.0853,0;-2.6993,-3.4115,0;8.1003,4.9153,0;6.9151,1.8871,0;5.8883,3.2856,0;9.9373,4.1115,0;-3.0495,-1.4372,0;-1.9309,-2.7635,0;6.1048,1.2922,0;5.078,2.6908,0;6.8027,2.8808,0;8.2133,3.9165,0;9.1324,3.5095,0;-2.1021,-1.773,0;5.1822,1.691,0;2.6088,.8144,0;3.575,-.5016,0;9.2448,2.5158,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;6.8228,-2.8366,0;4.3761,1.0992,0;-1.3377,-1.1283,0;4.3869,-1.0853,0;6.0108,-2.2528,0;5.1989,-1.6691,0;2.617,-.8182,0;3.57,.5074,0;;2.2951,1.7639,0;8.4405,1.9216,0;10.1616,2.1163,0;-4.0211,-3.3915,0;8.8502,6.004,0;10.2261,5.408,0;-4.2884,-1.9161,0;-2.612,-3.9038,0;7.6423,5.1157,0;7.3731,1.6867,0;5.8343,3.7827,0;10.3963,3.9131,0;-3.1391,-.9453,0;-1.4612,-2.9347,0;6.161,.7954,0;4.6208,2.8932,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;7.1146,-2.4306,0;6.5309,-3.2425,0;7.2287,-3.1284,0;4.672,.6962,0;4.0802,1.5022,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;4.6788,-.6794,0;4.0951,-1.4913,0;5.7189,-2.6588,0;6.3027,-1.8469,0;5.4907,-1.2631,0;4.907,-2.0751,0;2.4649,-1.2945,0;-.3831,.3213,0;

Duplicates CHEMBL112343_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112343_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112343_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112343_p7.sdf

Formula	C₃₂H₃₆N₃O₃
MW	510.65
InChIKey	UURQJIXVTBCUTF-PDVLTKATNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.35
logP	5.7573
PSA	85.9
MR	164.543
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.21416
PM7_Total_Energy_ev	-5853.28035
PM7_Electronic_Energy_ev	-63344.17502
PM7_Dipole_Debye	14.26784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.115
PM7_LUMO_Energy_ev	-4.09
PM7_COSMO_Area_square_ang	488.69
PM7_COSMO_Volue_cubic_ang	633.55
PM7_Electron_Affinity_ev	4.09
PM7_Ionization_Energy_ev	11.115
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-7.6025
PM7_Electronigativity_ev	7.6025
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	8.227474199288256
OPENEYE_Name	2-[4-[(8-benzyl-2-butyl-4-oxo-3-aza-1,8-diazoniaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoate
SMILES	c1ccc(cc1)C[NH+]2CCC3(C(=O)N(C(=[NH+]3)CCCC)Cc4ccc(cc4)c5ccccc5C(=O)[O-])CC2
Canonical_SMILES	CCCCC1=[NH][C@]2(C(=O)N1Cc1ccc(cc1)c1ccccc1C(=O)O)CC[N@@H+](CC2)Cc1ccccc1
InChI	1/C32H35N3O3/c1-2-3-13-29-33-32(18-20-34(21-19-32)22-24-9-5-4-6-10-24)31(38)35(29)23-25-14-16-26(17-15-25)27-11-7-8-12-28(27)30(36)37/h4-12,14-17H,2-3,13,18-23H2,1H3,(H,36,37)/p+1/fC32H36N3O3/h33-34H/q+1
InChI_3D	1S/C32H36N3O3/c1-2-3-13-29-33-32(18-20-34(21-19-32)22-24-9-5-4-6-10-24)31(38)35(29)23-25-14-16-26(17-15-25)27-11-7-8-12-28(27)30(36)37/h4-12,14-17,33H,2-3,13,18-23H2,1H3,(H,36,37)/p+1
AuxInfo	1/1/N:27,31,32,1,4,5,2,3,10,11,6,9,30,12,13,7,8,22,23,24,25,29,28,17,18,14,15,16,20,21,19,26,33,35,34,37,38,36/E:(5,6)(9,10)(14,15)(16,17)(18,19)(20,21)(36,37)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;s7d8;d6s14;d9s15;d10s11;s12d13;;;s16;;;s22;s23;s19s22s23;;s18;s17;s20;s27;s30s31;d20s26;s19s20s28;s24s25s29;d19;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s35;/rC:-3.6389,-3.0692,0;8.9064,5.5071,0;9.8243,5.1103,0;-3.8179,-2.0853,0;-2.6993,-3.4115,0;8.1003,4.9153,0;6.9151,1.8871,0;5.8883,3.2856,0;9.9373,4.1115,0;-3.0495,-1.4372,0;-1.9309,-2.7635,0;6.1048,1.2922,0;5.078,2.6908,0;6.8027,2.8808,0;8.2133,3.9165,0;9.1324,3.5095,0;-2.1021,-1.773,0;5.1822,1.691,0;2.6088,.8144,0;3.575,-.5016,0;9.2448,2.5158,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;6.8228,-2.8366,0;4.3761,1.0992,0;-1.3377,-1.1283,0;4.3869,-1.0853,0;6.0108,-2.2528,0;5.1989,-1.6691,0;2.617,-.8182,0;3.57,.5074,0;;2.2951,1.7639,0;8.4405,1.9216,0;10.1616,2.1163,0;-4.0211,-3.3915,0;8.8502,6.004,0;10.2261,5.408,0;-4.2884,-1.9161,0;-2.612,-3.9038,0;7.6423,5.1157,0;7.3731,1.6867,0;5.8343,3.7827,0;10.3963,3.9131,0;-3.1391,-.9453,0;-1.4612,-2.9347,0;6.161,.7954,0;4.6208,2.8932,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;7.1146,-2.4306,0;6.5309,-3.2425,0;7.2287,-3.1284,0;4.672,.6962,0;4.0802,1.5022,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;4.6788,-.6794,0;4.0951,-1.4913,0;5.7189,-2.6588,0;6.3027,-1.8469,0;5.4907,-1.2631,0;4.907,-2.0751,0;2.4649,-1.2945,0;-.3831,.3213,0;
Duplicates	CHEMBL112343_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112343_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112343_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112343_p7.sdf