CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100454_p7 (473)

Formula C₁₇H₂₂N₄OS

MW 330.45

InChIKey FPDIERBPQFAFSI-GEHYOAFLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.5009

PSA 92.03

MR 110.974

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 395.57613

PM7_Total_Energy_ev -3585.18938

PM7_Electronic_Energy_ev -29095.15127

PM7_Dipole_Debye 16.69711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.772

PM7_LUMO_Energy_ev -7.137

PM7_COSMO_Area_square_ang 341.01

PM7_COSMO_Volue_cubic_ang 392.52

PM7_Electron_Affinity_ev 7.137

PM7_Ionization_Energy_ev 13.772

PM7_Energy_Gap_ev 6.635

PM7_Global_Hardness_ev 3.3175

PM7_Global_Softness_ev 0.30143180105501133

PM7_Chemical_Potential_ev -10.4545

PM7_Electronigativity_ev 10.4545

PM7_Back_Donation_Energy_ev -0.829375

PM7_Electrophilicity_ev 16.472731009796533

OPENEYE_Name [4-(4-methylpiperazin-4-ium-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepin-5-ium-2-yl]methanol

SMILES c1ccc2c(c1)[NH+]=C(c3cc(sc3N2)CO)N4CC[NH+](CC4)C

Canonical_SMILES OCc1sc2c(c1)C(=[NH]c1c(N2)cccc1)N1CC[N@H+](CC1)C

InChI 1/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3/p+2/fC17H22N4OS/h18,20H/q+2

InChI_3D 1S/C17H21N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,18-19,22H,6-9,11H2,1H3/p+1

AuxInfo 1/1/N:16,1,2,3,4,14,15,12,13,5,17,9,6,7,8,11,10,18,19,21,20,22,23/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+NNN+OSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s6;;;s12;s13;;s9;s7d11;s8s10;s11s12s13;s14s15s16;s17;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s22;s18;s21;/rC:-1.6103,-4.7363,0;-.9868,-5.5182,0;-1.2449,-3.8054,0;.0021,-5.3691,0;2.6268,-2.1686,0;1.7684,-2.6815,0;-.2561,-3.6564,0;.3674,-4.4382,0;3.3799,-2.8265,0;1.9909,-3.6564,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;4.3548,-2.604,0;-.0336,-2.6815,0;1.3674,-4.4382,0;.8674,-.4976,0;.8674,1.5126,0;5.3297,-2.3815,0;2.9869,-3.7461,0;-2.1047,-4.8108,0;-1.1694,-5.9836,0;-1.5567,-3.4145,0;.3138,-5.76,0;2.6716,-1.6706,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;4.2436,-2.1165,0;4.4661,-3.0915,0;1.5843,-4.8887,0;5.4771,-1.9037,0;-.4245,-2.3697,0;1.1895,1.895,0;

Duplicates CHEMBL100454_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p7.sdf

Formula	C₁₇H₂₂N₄OS
MW	330.45
InChIKey	FPDIERBPQFAFSI-GEHYOAFLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.5009
PSA	92.03
MR	110.974
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	395.57613
PM7_Total_Energy_ev	-3585.18938
PM7_Electronic_Energy_ev	-29095.15127
PM7_Dipole_Debye	16.69711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.772
PM7_LUMO_Energy_ev	-7.137
PM7_COSMO_Area_square_ang	341.01
PM7_COSMO_Volue_cubic_ang	392.52
PM7_Electron_Affinity_ev	7.137
PM7_Ionization_Energy_ev	13.772
PM7_Energy_Gap_ev	6.635
PM7_Global_Hardness_ev	3.3175
PM7_Global_Softness_ev	0.30143180105501133
PM7_Chemical_Potential_ev	-10.4545
PM7_Electronigativity_ev	10.4545
PM7_Back_Donation_Energy_ev	-0.829375
PM7_Electrophilicity_ev	16.472731009796533
OPENEYE_Name	[4-(4-methylpiperazin-4-ium-1-yl)-10~{H}-thieno[2,3-b][1,5]benzodiazepin-5-ium-2-yl]methanol
SMILES	c1ccc2c(c1)[NH+]=C(c3cc(sc3N2)CO)N4CC[NH+](CC4)C
Canonical_SMILES	OCc1sc2c(c1)C(=[NH]c1c(N2)cccc1)N1CC[N@H+](CC1)C
InChI	1/C17H20N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,19,22H,6-9,11H2,1H3/p+2/fC17H22N4OS/h18,20H/q+2
InChI_3D	1S/C17H21N4OS/c1-20-6-8-21(9-7-20)16-13-10-12(11-22)23-17(13)19-15-5-3-2-4-14(15)18-16/h2-5,10,18-19,22H,6-9,11H2,1H3/p+1
AuxInfo	1/1/N:16,1,2,3,4,14,15,12,13,5,17,9,6,7,8,11,10,18,19,21,20,22,23/E:(6,7)(8,9)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCN+NNN+OSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s6;;;s12;s13;;s9;s7d11;s8s10;s11s12s13;s14s15s16;s17;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s19;s22;s18;s21;/rC:-1.6103,-4.7363,0;-.9868,-5.5182,0;-1.2449,-3.8054,0;.0021,-5.3691,0;2.6268,-2.1686,0;1.7684,-2.6815,0;-.2561,-3.6564,0;.3674,-4.4382,0;3.3799,-2.8265,0;1.9909,-3.6564,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;4.3548,-2.604,0;-.0336,-2.6815,0;1.3674,-4.4382,0;.8674,-.4976,0;.8674,1.5126,0;5.3297,-2.3815,0;2.9869,-3.7461,0;-2.1047,-4.8108,0;-1.1694,-5.9836,0;-1.5567,-3.4145,0;.3138,-5.76,0;2.6716,-1.6706,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;4.2436,-2.1165,0;4.4661,-3.0915,0;1.5843,-4.8887,0;5.4771,-1.9037,0;-.4245,-2.3697,0;1.1895,1.895,0;
Duplicates	CHEMBL100454_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100454_p7.sdf