CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188895_p7 (103175)

Formula C₂₄H₂₉FN₃O₂

MW 410.51

InChIKey QHJLPOSPWKZACG-CANVZLDZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 3.7143

PSA 45.06

MR 127.115

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.08148

PM7_Total_Energy_ev -4947.61182

PM7_Electronic_Energy_ev -44047.50361

PM7_Dipole_Debye 6.61084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.753

PM7_LUMO_Energy_ev -3.742

PM7_COSMO_Area_square_ang 410.11

PM7_COSMO_Volue_cubic_ang 497.79

PM7_Electron_Affinity_ev 3.742

PM7_Ionization_Energy_ev 10.753

PM7_Energy_Gap_ev 7.011

PM7_Global_Hardness_ev 3.5055

PM7_Global_Softness_ev 0.2852660105548424

PM7_Chemical_Potential_ev -7.2475

PM7_Electronigativity_ev 7.2475

PM7_Back_Donation_Energy_ev -0.876375

PM7_Electrophilicity_ev 7.4919777849094285

OPENEYE_Name 8-[4-(4-fluorophenyl)-4-oxo-butyl]-3-methyl-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-4-one

SMILES c1ccc(cc1)N2CN(C(=O)C23CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F)C

Canonical_SMILES Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@]2(CC1)N(CN(C2=O)C)c1ccccc1

InChI 1/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3/p+1/fC24H29FN3O2/h27H/q+1

InChI_3D 1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3/p+1

AuxInfo 1/1/N:21,1,2,3,23,6,7,22,4,5,8,9,15,16,24,17,18,19,10,12,11,14,13,20,30,26,27,25,29,28/E:(3,4)(6,7)(9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;;;s15;s16;;s13s15s16;;s14;s22;s23;s11s19s20;s13s19s21;s17s18s24;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-5.3341,-3.3698,0;-4.7448,-1.7379,0;2.7242,3.2303,0;1.0768,2.6859,0;-6.2795,-3.0284,0;-5.6903,-1.3965,0;-4.5715,-2.7228,0;2.0598,2.476,0;-6.4624,-2.04,0;2.617,-.8182,0;-3.631,-3.0624,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;4.3869,-1.0853,0;-2.8666,-2.4177,0;-2.1021,-1.773,0;-1.3377,-1.1283,0;2.6088,.8144,0;3.575,-.5016,0;;2.3128,-1.7708,0;-3.4548,-4.0468,0;-7.403,-1.7004,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.2453,-3.8618,0;-4.3621,-1.4161,0;3.214,3.1302,0;.743,2.3137,0;-6.6608,-3.3519,0;-5.7769,-.9041,0;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;4.6788,-.6794,0;4.0951,-1.4913,0;4.7929,-1.3772,0;-3.1889,-2.0355,0;-2.5442,-2.7999,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-.3831,.3213,0;

Duplicates ChEBI188895_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p7.sdf

Formula	C₂₄H₂₉FN₃O₂
MW	410.51
InChIKey	QHJLPOSPWKZACG-CANVZLDZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	3.7143
PSA	45.06
MR	127.115
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.08148
PM7_Total_Energy_ev	-4947.61182
PM7_Electronic_Energy_ev	-44047.50361
PM7_Dipole_Debye	6.61084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.753
PM7_LUMO_Energy_ev	-3.742
PM7_COSMO_Area_square_ang	410.11
PM7_COSMO_Volue_cubic_ang	497.79
PM7_Electron_Affinity_ev	3.742
PM7_Ionization_Energy_ev	10.753
PM7_Energy_Gap_ev	7.011
PM7_Global_Hardness_ev	3.5055
PM7_Global_Softness_ev	0.2852660105548424
PM7_Chemical_Potential_ev	-7.2475
PM7_Electronigativity_ev	7.2475
PM7_Back_Donation_Energy_ev	-0.876375
PM7_Electrophilicity_ev	7.4919777849094285
OPENEYE_Name	8-[4-(4-fluorophenyl)-4-oxo-butyl]-3-methyl-1-phenyl-1,3-diaza-8-azoniaspiro[4.5]decan-4-one
SMILES	c1ccc(cc1)N2CN(C(=O)C23CC[NH+](CC3)CCCC(=O)c4ccc(cc4)F)C
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCC[N@@H+]1CC[C@]2(CC1)N(CN(C2=O)C)c1ccccc1
InChI	1/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3/p+1/fC24H29FN3O2/h27H/q+1
InChI_3D	1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3/p+1
AuxInfo	1/1/N:21,1,2,3,23,6,7,22,4,5,8,9,15,16,24,17,18,19,10,12,11,14,13,20,30,26,27,25,29,28/E:(3,4)(6,7)(9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;s10;;;s15;s16;;s13s15s16;;s14;s22;s23;s11s19s20;s13s19s21;s17s18s24;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;/rC:1.429,4.3849,0;2.4088,4.1847,0;.7614,3.6404,0;-5.3341,-3.3698,0;-4.7448,-1.7379,0;2.7242,3.2303,0;1.0768,2.6859,0;-6.2795,-3.0284,0;-5.6903,-1.3965,0;-4.5715,-2.7228,0;2.0598,2.476,0;-6.4624,-2.04,0;2.617,-.8182,0;-3.631,-3.0624,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.57,.5074,0;2.0197,-.0049,0;4.3869,-1.0853,0;-2.8666,-2.4177,0;-2.1021,-1.773,0;-1.3377,-1.1283,0;2.6088,.8144,0;3.575,-.5016,0;;2.3128,-1.7708,0;-3.4548,-4.0468,0;-7.403,-1.7004,0;1.2721,4.8597,0;2.741,4.5584,0;.272,3.7426,0;-5.2453,-3.8618,0;-4.3621,-1.4161,0;3.214,3.1302,0;.743,2.3137,0;-6.6608,-3.3519,0;-5.7769,-.9041,0;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;4.6788,-.6794,0;4.0951,-1.4913,0;4.7929,-1.3772,0;-3.1889,-2.0355,0;-2.5442,-2.7999,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-.3831,.3213,0;
Duplicates	ChEBI188895_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188895_p7.sdf