CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110188_p7 (11002)

Formula C₁₇H₃₁N₃O₂

MW 309.45

InChIKey BYEAJQDVLRJCFO-TUGWVZFQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 1.7163

PSA 46.26

MR 100.287

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 262.36226

PM7_Total_Energy_ev -3640.79533

PM7_Electronic_Energy_ev -31986.44145

PM7_Dipole_Debye 8.33193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.683

PM7_LUMO_Energy_ev -7.032

PM7_COSMO_Area_square_ang 332.22

PM7_COSMO_Volue_cubic_ang 402.79

PM7_Electron_Affinity_ev 7.032

PM7_Ionization_Energy_ev 15.683

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -11.3575

PM7_Electronigativity_ev 11.3575

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 14.910739365391285

OPENEYE_Name (1~{S})-3-acetonyl-1-cyclohexyl-8-methyl-3-aza-1,8-diazoniaspiro[4.5]decan-4-one

SMILES C1(=O)C2(CC[NH+](CC2)C)[NH+](CN1CC(=O)C)C3CCCCC3

Canonical_SMILES C[N@@H+]1CC[C@@]2(CC1)C(=O)N(C[N@H+]2C1CCCCC1)CC(=O)C

InChI 1/C17H29N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h15H,3-13H2,1-2H3/p+2/fC17H31N3O2/h18,20H/q+2

InChI_3D 1S/C17H29N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h15H,3-13H2,1-2H3/p+2

AuxInfo 1/1/N:15,16,3,4,5,6,7,8,9,10,11,17,12,2,13,1,14,19,18,20,22,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s8;s9;;s6s7;s1s8s9;s2;;s2;s1s12s17;s10s11s16;s12s13s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;/rC:2.617,-.8182,0;5.1989,-1.6691,0;2.7451,4.3453,0;2.0533,3.6231,0;3.7177,4.1129,0;2.3371,2.6588,0;4.0015,3.1486,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;3.3126,2.4166,0;2.0197,-.0049,0;5.0993,-2.6641,0;-.7644,-.6447,0;4.3869,-1.0853,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;2.9448,4.8036,0;2.3289,4.6224,0;1.7574,4.0261,0;1.6052,3.4012,0;4.2145,4.1691,0;3.7482,4.612,0;1.8401,2.604,0;2.3037,2.1599,0;4.2998,2.7473,0;4.4489,3.3718,0;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;3.6715,.997,0;4.0675,.4576,0;3.7296,2.1407,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;-1.0868,-.2625,0;-1.1466,-.9671,0;-.4421,-1.0269,0;4.0951,-1.4913,0;4.6788,-.6794,0;-.3831,.3213,0;2.1746,1.0622,0;

Duplicates CHEMBL110188_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p7.sdf

Formula	C₁₇H₃₁N₃O₂
MW	309.45
InChIKey	BYEAJQDVLRJCFO-TUGWVZFQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	1.7163
PSA	46.26
MR	100.287
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	262.36226
PM7_Total_Energy_ev	-3640.79533
PM7_Electronic_Energy_ev	-31986.44145
PM7_Dipole_Debye	8.33193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.683
PM7_LUMO_Energy_ev	-7.032
PM7_COSMO_Area_square_ang	332.22
PM7_COSMO_Volue_cubic_ang	402.79
PM7_Electron_Affinity_ev	7.032
PM7_Ionization_Energy_ev	15.683
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-11.3575
PM7_Electronigativity_ev	11.3575
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	14.910739365391285
OPENEYE_Name	(1~{S})-3-acetonyl-1-cyclohexyl-8-methyl-3-aza-1,8-diazoniaspiro[4.5]decan-4-one
SMILES	C1(=O)C2(CC[NH+](CC2)C)[NH+](CN1CC(=O)C)C3CCCCC3
Canonical_SMILES	C[N@@H+]1CC[C@@]2(CC1)C(=O)N(C[N@H+]2C1CCCCC1)CC(=O)C
InChI	1/C17H29N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h15H,3-13H2,1-2H3/p+2/fC17H31N3O2/h18,20H/q+2
InChI_3D	1S/C17H29N3O2/c1-14(21)12-19-13-20(15-6-4-3-5-7-15)17(16(19)22)8-10-18(2)11-9-17/h15H,3-13H2,1-2H3/p+2
AuxInfo	1/1/N:15,16,3,4,5,6,7,8,9,10,11,17,12,2,13,1,14,19,18,20,22,21/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;;;s8;s9;;s6s7;s1s8s9;s2;;s2;s1s12s17;s10s11s16;s12s13s14;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s19;s20;/rC:2.617,-.8182,0;5.1989,-1.6691,0;2.7451,4.3453,0;2.0533,3.6231,0;3.7177,4.1129,0;2.3371,2.6588,0;4.0015,3.1486,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;3.3126,2.4166,0;2.0197,-.0049,0;5.0993,-2.6641,0;-.7644,-.6447,0;4.3869,-1.0853,0;3.575,-.5016,0;;2.6088,.8144,0;2.3128,-1.7708,0;6.1104,-1.2578,0;2.9448,4.8036,0;2.3289,4.6224,0;1.7574,4.0261,0;1.6052,3.4012,0;4.2145,4.1691,0;3.7482,4.612,0;1.8401,2.604,0;2.3037,2.1599,0;4.2998,2.7473,0;4.4489,3.3718,0;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;3.6715,.997,0;4.0675,.4576,0;3.7296,2.1407,0;5.5968,-2.7139,0;4.6018,-2.6143,0;5.0495,-3.1616,0;-1.0868,-.2625,0;-1.1466,-.9671,0;-.4421,-1.0269,0;4.0951,-1.4913,0;4.6788,-.6794,0;-.3831,.3213,0;2.1746,1.0622,0;
Duplicates	CHEMBL110188_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110188_p7.sdf