CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193471_p7 (2535970)

Formula C₃₃H₃₆N₃S

MW 506.73

InChIKey BQVWPNBTEMBMTG-JDGFXAPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 7.4

logP 7.6317

PSA 36.22

MR 167.846

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 252.16957

PM7_Total_Energy_ev -5267.14577

PM7_Electronic_Energy_ev -54215.91279

PM7_Dipole_Debye 18.35894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -3.692

PM7_COSMO_Area_square_ang 525.64

PM7_COSMO_Volue_cubic_ang 647.11

PM7_Electron_Affinity_ev 3.692

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 5.434

PM7_Global_Hardness_ev 2.717

PM7_Global_Softness_ev 0.368052999631947

PM7_Chemical_Potential_ev -6.409

PM7_Electronigativity_ev 6.409

PM7_Back_Donation_Energy_ev -0.67925

PM7_Electrophilicity_ev 7.55894019138756

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

SMILES c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCN4c5ccccc5Sc6c4cccc6

Canonical_SMILES c1ccc(cc1)C([NH+]1CCN(CC1)CCCCN1c2ccccc2Sc2c1cccc2)c1ccccc1

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/p+1/fC33H36N3S/h35H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-.9789,11.7218,0;4.3209,11.2826,0;.0046,11.9028,0;-1.3194,10.7815,0;4.502,10.2991,0;3.3806,11.6231,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.6543,11.1357,0;-.6697,10.0144,0;3.7349,9.6495,0;2.6136,10.9734,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;.3204,10.1877,0;2.7868,9.9833,0;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;1.4514,8.8523,0;2.6012,.5067,0;2.5878,5.5067,0;2.5825,7.5169,0;2.6038,-1.5046,0;-1.3021,12.1033,0;4.7025,11.6058,0;.1728,12.3737,0;-1.8115,10.6931,0;4.9728,10.131,0;3.2923,12.1152,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;1.146,11.2263,0;-.8399,9.5443,0;3.8255,9.1577,0;2.1435,11.1436,0;.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;1.0699,8.5291,0;2.9036,7.9001,0;

Duplicates CHEMBL5193471_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p7.sdf

Formula	C₃₃H₃₆N₃S
MW	506.73
InChIKey	BQVWPNBTEMBMTG-JDGFXAPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	7.4
logP	7.6317
PSA	36.22
MR	167.846
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	252.16957
PM7_Total_Energy_ev	-5267.14577
PM7_Electronic_Energy_ev	-54215.91279
PM7_Dipole_Debye	18.35894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-3.692
PM7_COSMO_Area_square_ang	525.64
PM7_COSMO_Volue_cubic_ang	647.11
PM7_Electron_Affinity_ev	3.692
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	5.434
PM7_Global_Hardness_ev	2.717
PM7_Global_Softness_ev	0.368052999631947
PM7_Chemical_Potential_ev	-6.409
PM7_Electronigativity_ev	6.409
PM7_Back_Donation_Energy_ev	-0.67925
PM7_Electrophilicity_ev	7.55894019138756
OPENEYE_Name	10-[4-(4-benzhydrylpiperazin-4-ium-1-yl)butyl]phenothiazine
SMILES	c1ccc(cc1)C(c2ccccc2)[NH+]3CCN(CC3)CCCCN4c5ccccc5Sc6c4cccc6
Canonical_SMILES	c1ccc(cc1)C([NH+]1CCN(CC1)CCCCN1c2ccccc2Sc2c1cccc2)c1ccccc1
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/p+1/fC33H36N3S/h35H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-.9789,11.7218,0;4.3209,11.2826,0;.0046,11.9028,0;-1.3194,10.7815,0;4.502,10.2991,0;3.3806,11.6231,0;;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.6543,11.1357,0;-.6697,10.0144,0;3.7349,9.6495,0;2.6136,10.9734,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;.3204,10.1877,0;2.7868,9.9833,0;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;1.4514,8.8523,0;2.6012,.5067,0;2.5878,5.5067,0;2.5825,7.5169,0;2.6038,-1.5046,0;-1.3021,12.1033,0;4.7025,11.6058,0;.1728,12.3737,0;-1.8115,10.6931,0;4.9728,10.131,0;3.2923,12.1152,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;1.146,11.2263,0;-.8399,9.5443,0;3.8255,9.1577,0;2.1435,11.1436,0;.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;1.0699,8.5291,0;2.9036,7.9001,0;
Duplicates	CHEMBL5193471_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193471_p7.sdf