CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110132_s0_p7 (10929)

Formula C₂₆H₂₉FN₃O

MW 418.53

InChIKey GURFIWZWMOTTEH-ILJDZPTQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 4.6976

PSA 20.15

MR 133.958

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.7483

PM7_Total_Energy_ev -4896.29862

PM7_Electronic_Energy_ev -44332.4418

PM7_Dipole_Debye 5.12965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.582

PM7_LUMO_Energy_ev -4.006

PM7_COSMO_Area_square_ang 419.81

PM7_COSMO_Volue_cubic_ang 521.69

PM7_Electron_Affinity_ev 4.006

PM7_Ionization_Energy_ev 10.582

PM7_Energy_Gap_ev 6.576

PM7_Global_Hardness_ev 3.288

PM7_Global_Softness_ev 0.30413625304136255

PM7_Chemical_Potential_ev -7.294

PM7_Electronigativity_ev 7.294

PM7_Back_Donation_Energy_ev -0.822

PM7_Electrophilicity_ev 8.090394768856447

OPENEYE_Name (2~{R})-4-benzyl-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine

SMILES c1ccc(cc1)CN2c3ccccc3OC(C2)C[NH+]4CCN(CC4)c5ccc(cc5)F

Canonical_SMILES Fc1ccc(cc1)N1CC[NH+](CC1)C[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1

InChI 1/C26H28FN3O/c27-22-10-12-23(13-11-22)29-16-14-28(15-17-29)19-24-20-30(18-21-6-2-1-3-7-21)25-8-4-5-9-26(25)31-24/h1-13,24H,14-20H2/p+1/fC26H29FN3O/h28H/q+1

InChI_3D 1S/C26H28FN3O/c27-22-10-12-23(13-11-22)29-16-14-28(15-17-29)19-24-20-30(18-21-6-2-1-3-7-21)25-8-4-5-9-26(25)31-24/h1-13,24H,14-20H2/p+1/t24-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,12,13,9,10,21,22,19,20,25,26,23,14,18,15,24,16,17,31,29,27,28,30/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;;;s19;s20;;s23;s14;s24;s15s19s20;s16s23s25;s21s22s26;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s29;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;;0,1.0056,0;1.7361,-3.0065,0;3.4711,-3.0067,0;.8679,-.4977,0;7.2795,6.7969,0;8.1441,5.2926,0;.8679,1.5135,0;8.151,7.2978,0;9.0156,5.7935,0;2.6036,-2.4989,0;7.2804,5.7968,0;1.7371,0,0;1.7358,1.0056,0;9.0234,6.7987,0;6.4143,4.2985,0;5.5498,5.8026,0;5.5429,3.7977,0;4.6784,5.3017,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;4.0721,2.6524,0;6.4135,5.2985,0;2.6038,-.4989,0;4.6706,4.2968,0;2.6012,1.5123,0;9.8904,7.297,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.7578,0;3.9049,-2.758,0;.8677,-.9977,0;6.8466,7.0471,0;8.1424,4.7926,0;.8679,2.0135,0;8.1505,7.7978,0;9.4474,5.5414,0;6.9067,4.3853,0;6.5848,3.8285,0;5.2295,6.1865,0;5.8726,6.1844,0;5.8642,3.4146,0;5.2222,3.414,0;4.1855,5.2178,0;4.5092,5.7722,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.6022,2.8234,0;4.5419,2.4813,0;4.1786,4.3855,0;

Duplicates CHEMBL110132_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p7.sdf

Formula	C₂₆H₂₉FN₃O
MW	418.53
InChIKey	GURFIWZWMOTTEH-ILJDZPTQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	4.6976
PSA	20.15
MR	133.958
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.7483
PM7_Total_Energy_ev	-4896.29862
PM7_Electronic_Energy_ev	-44332.4418
PM7_Dipole_Debye	5.12965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.582
PM7_LUMO_Energy_ev	-4.006
PM7_COSMO_Area_square_ang	419.81
PM7_COSMO_Volue_cubic_ang	521.69
PM7_Electron_Affinity_ev	4.006
PM7_Ionization_Energy_ev	10.582
PM7_Energy_Gap_ev	6.576
PM7_Global_Hardness_ev	3.288
PM7_Global_Softness_ev	0.30413625304136255
PM7_Chemical_Potential_ev	-7.294
PM7_Electronigativity_ev	7.294
PM7_Back_Donation_Energy_ev	-0.822
PM7_Electrophilicity_ev	8.090394768856447
OPENEYE_Name	(2~{R})-4-benzyl-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-2,3-dihydro-1,4-benzoxazine
SMILES	c1ccc(cc1)CN2c3ccccc3OC(C2)C[NH+]4CCN(CC4)c5ccc(cc5)F
Canonical_SMILES	Fc1ccc(cc1)N1CC[NH+](CC1)C[C@@H]1Oc2ccccc2N(C1)Cc1ccccc1
InChI	1/C26H28FN3O/c27-22-10-12-23(13-11-22)29-16-14-28(15-17-29)19-24-20-30(18-21-6-2-1-3-7-21)25-8-4-5-9-26(25)31-24/h1-13,24H,14-20H2/p+1/fC26H29FN3O/h28H/q+1
InChI_3D	1S/C26H28FN3O/c27-22-10-12-23(13-11-22)29-16-14-28(15-17-29)19-24-20-30(18-21-6-2-1-3-7-21)25-8-4-5-9-26(25)31-24/h1-13,24H,14-20H2/p+1/t24-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,12,13,9,10,21,22,19,20,25,26,23,14,18,15,24,16,17,31,29,27,28,30/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;s9d10;d8;d11s16;s12d13;;;s19;s20;;s23;s14;s24;s15s19s20;s16s23s25;s21s22s26;s17s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s26;s26;s29;/rC:2.6035,-4.5093,0;1.736,-4.0117,0;3.471,-4.0119,0;;0,1.0056,0;1.7361,-3.0065,0;3.4711,-3.0067,0;.8679,-.4977,0;7.2795,6.7969,0;8.1441,5.2926,0;.8679,1.5135,0;8.151,7.2978,0;9.0156,5.7935,0;2.6036,-2.4989,0;7.2804,5.7968,0;1.7371,0,0;1.7358,1.0056,0;9.0234,6.7987,0;6.4143,4.2985,0;5.5498,5.8026,0;5.5429,3.7977,0;4.6784,5.3017,0;3.4748,.0023,0;3.4735,1.0079,0;2.6037,-1.4989,0;4.0721,2.6524,0;6.4135,5.2985,0;2.6038,-.4989,0;4.6706,4.2968,0;2.6012,1.5123,0;9.8904,7.297,0;2.6035,-5.0093,0;1.3034,-4.2623,0;3.9037,-4.2625,0;-.4326,-.2506,0;-.4337,1.2543,0;1.3024,-2.7578,0;3.9049,-2.758,0;.8677,-.9977,0;6.8466,7.0471,0;8.1424,4.7926,0;.8679,2.0135,0;8.1505,7.7978,0;9.4474,5.5414,0;6.9067,4.3853,0;6.5848,3.8285,0;5.2295,6.1865,0;5.8726,6.1844,0;5.8642,3.4146,0;5.2222,3.414,0;4.1855,5.2178,0;4.5092,5.7722,0;3.9672,.0893,0;3.6456,-.4676,0;3.966,.9214,0;2.1037,-1.4989,0;3.1037,-1.4989,0;3.6022,2.8234,0;4.5419,2.4813,0;4.1786,4.3855,0;
Duplicates	CHEMBL110132_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110132_s0_p7.sdf