CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193471_p0 (2535969)

Formula C₃₃H₃₅N₃S

MW 505.72

InChIKey BQVWPNBTEMBMTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 7.4

logP 7.4175

PSA 35.02

MR 166.883

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.56193

PM7_Total_Energy_ev -5259.59343

PM7_Electronic_Energy_ev -53211.94853

PM7_Dipole_Debye 3.30687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.477

PM7_LUMO_Energy_ev -0.191

PM7_COSMO_Area_square_ang 526.02

PM7_COSMO_Volue_cubic_ang 641.58

PM7_Electron_Affinity_ev 0.191

PM7_Ionization_Energy_ev 7.477

PM7_Energy_Gap_ev 7.286

PM7_Global_Hardness_ev 3.643

PM7_Global_Softness_ev 0.2744990392533626

PM7_Chemical_Potential_ev -3.834

PM7_Electronigativity_ev 3.834

PM7_Back_Donation_Energy_ev -0.91075

PM7_Electrophilicity_ev 2.017506999725501

OPENEYE_Name 10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine

SMILES c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCN4c5ccccc5Sc6c4cccc6

Canonical_SMILES c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCCN1c2ccccc2Sc2c1cccc2

InChI 1/C33H35N3S/c1-3-13-27(14-4-1)33(28-15-5-2-6-16-28)35-25-23-34(24-26-35)21-11-12-22-36-29-17-7-9-19-31(29)37-32-20-10-8-18-30(32)36/h1-10,13-20,33H,11-12,21-26H2

InChI_3D 1S/C33H35N3S/c1-3-13-27(14-4-1)33(28-15-5-2-6-16-28)35-25-23-34(24-26-35)21-11-12-22-36-29-17-7-9-19-31(29)37-32-20-10-8-18-30(32)36/h1-10,13-20,33H,11-12,21-26H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,30,29,11,12,13,14,15,16,17,18,32,31,25,26,27,28,19,20,21,22,23,24,33,35,36,34,37/E:(1,2)(3,4,5,6)(7,8)(9,10)(13,14,15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;d17s21;d18s22;;;s25;s26;;s29;s29;s30;s19s20;s21s22s31;s25s26s32;s27s28s33;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:2.5677,13.0273,0;6.3382,9.2769,0;3.4366,12.5321,0;1.7016,12.5274,0;5.843,8.4081,0;5.8384,10.1431,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;3.4393,11.5269,0;1.7043,11.5222,0;4.8378,8.4054,0;4.8332,10.1404,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;2.5731,11.0169,0;4.3278,9.2715,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.7191,6.002,0;3.4539,6.0066,0;1.7164,7.0071,0;3.4512,7.0117,0;2.5959,2.5067,0;2.5932,3.5067,0;2.5985,1.5067,0;2.5905,4.5067,0;2.5778,9.2669,0;2.6012,.5067,0;2.5878,5.5067,0;2.5825,7.5169,0;2.6038,-1.5046,0;2.5664,13.5273,0;6.8382,9.2783,0;3.8686,12.7839,0;1.2683,12.7769,0;6.0948,7.9761,0;6.0878,10.5764,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;3.8737,11.2793,0;1.2712,11.2724,0;4.5902,7.971,0;4.5833,10.5735,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.5502,5.5313,0;1.2264,6.087,0;3.9462,6.0943,0;3.6253,5.5369,0;1.2244,6.918,0;1.5424,7.4758,0;3.6228,7.4813,0;3.9437,6.9252,0;3.0959,2.508,0;2.0959,2.5054,0;2.0932,3.5054,0;3.0932,3.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0905,4.5053,0;3.0905,4.508,0;2.0778,9.2655,0;

Duplicates CHEMBL5193471_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p0.sdf

Formula	C₃₃H₃₅N₃S
MW	505.72
InChIKey	BQVWPNBTEMBMTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	7.4
logP	7.4175
PSA	35.02
MR	166.883
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.56193
PM7_Total_Energy_ev	-5259.59343
PM7_Electronic_Energy_ev	-53211.94853
PM7_Dipole_Debye	3.30687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.477
PM7_LUMO_Energy_ev	-0.191
PM7_COSMO_Area_square_ang	526.02
PM7_COSMO_Volue_cubic_ang	641.58
PM7_Electron_Affinity_ev	0.191
PM7_Ionization_Energy_ev	7.477
PM7_Energy_Gap_ev	7.286
PM7_Global_Hardness_ev	3.643
PM7_Global_Softness_ev	0.2744990392533626
PM7_Chemical_Potential_ev	-3.834
PM7_Electronigativity_ev	3.834
PM7_Back_Donation_Energy_ev	-0.91075
PM7_Electrophilicity_ev	2.017506999725501
OPENEYE_Name	10-[4-(4-benzhydrylpiperazin-1-yl)butyl]phenothiazine
SMILES	c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)CCCCN4c5ccccc5Sc6c4cccc6
Canonical_SMILES	c1ccc(cc1)C(c1ccccc1)N1CCN(CC1)CCCCN1c2ccccc2Sc2c1cccc2
InChI	1/C33H35N3S/c1-3-13-27(14-4-1)33(28-15-5-2-6-16-28)35-25-23-34(24-26-35)21-11-12-22-36-29-17-7-9-19-31(29)37-32-20-10-8-18-30(32)36/h1-10,13-20,33H,11-12,21-26H2
InChI_3D	1S/C33H35N3S/c1-3-13-27(14-4-1)33(28-15-5-2-6-16-28)35-25-23-34(24-26-35)21-11-12-22-36-29-17-7-9-19-31(29)37-32-20-10-8-18-30(32)36/h1-10,13-20,33H,11-12,21-26H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,30,29,11,12,13,14,15,16,17,18,32,31,25,26,27,28,19,20,21,22,23,24,33,35,36,34,37/E:(1,2)(3,4,5,6)(7,8)(9,10)(13,14,15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;d7;d8;s3;d4;s5;d6;s7;s8;s9;s10;d11s12;d13s14;d15;d16;d17s21;d18s22;;;s25;s26;;s29;s29;s30;s19s20;s21s22s31;s25s26s32;s27s28s33;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:2.5677,13.0273,0;6.3382,9.2769,0;3.4366,12.5321,0;1.7016,12.5274,0;5.843,8.4081,0;5.8384,10.1431,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;3.4393,11.5269,0;1.7043,11.5222,0;4.8378,8.4054,0;4.8332,10.1404,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;2.5731,11.0169,0;4.3278,9.2715,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.7191,6.002,0;3.4539,6.0066,0;1.7164,7.0071,0;3.4512,7.0117,0;2.5959,2.5067,0;2.5932,3.5067,0;2.5985,1.5067,0;2.5905,4.5067,0;2.5778,9.2669,0;2.6012,.5067,0;2.5878,5.5067,0;2.5825,7.5169,0;2.6038,-1.5046,0;2.5664,13.5273,0;6.8382,9.2783,0;3.8686,12.7839,0;1.2683,12.7769,0;6.0948,7.9761,0;6.0878,10.5764,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;3.8737,11.2793,0;1.2712,11.2724,0;4.5902,7.971,0;4.5833,10.5735,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;1.5502,5.5313,0;1.2264,6.087,0;3.9462,6.0943,0;3.6253,5.5369,0;1.2244,6.918,0;1.5424,7.4758,0;3.6228,7.4813,0;3.9437,6.9252,0;3.0959,2.508,0;2.0959,2.5054,0;2.0932,3.5054,0;3.0932,3.508,0;3.0985,1.508,0;2.0985,1.5054,0;2.0905,4.5053,0;3.0905,4.508,0;2.0778,9.2655,0;
Duplicates	CHEMBL5193471_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p0.sdf