CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109038_s0_p0_t0 (9683)

Formula C₁₆H₂₂ClN₃S

MW 323.88

InChIKey FPTFQXPHOINGAF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 3.679

PSA 57.64

MR 101.406

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.62556

PM7_Total_Energy_ev -3262.94714

PM7_Electronic_Energy_ev -26410.29957

PM7_Dipole_Debye 5.15432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 329.25

PM7_COSMO_Volue_cubic_ang 401.35

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.872

PM7_Global_Hardness_ev 3.936

PM7_Global_Softness_ev 0.2540650406504065

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -0.984

PM7_Electrophilicity_ev 2.484004573170732

OPENEYE_Name (1~{E},3~{S},4~{R})-7-chloro-4-(cyclopropylmethyl)-~{N},3-dimethyl-3,5-dihydro-2~{H}-1,4-benzodiazepine-1-carboximidothioic acid

SMILES c1cc(cc2c1N(CC(N(C2)CC3CC3)C)C(=NC)S)Cl

Canonical_SMILES C/N=C(N1C[C@H](C)N(Cc2c1ccc(c2)Cl)CC1CC1)/S

InChI 1/C16H22ClN3S/c1-11-8-20(16(21)18-2)15-6-5-14(17)7-13(15)10-19(11)9-12-3-4-12/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,18,21)/f/h21H

InChI_3D 1S/C16H22ClN3S/c1-11-8-20(16(21)18-2)15-6-5-14(17)7-13(15)10-19(11)9-12-3-4-12/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,18,21)/t11-/m0/s1

AuxInfo 1/1/N:14,15,9,10,2,1,3,11,16,8,13,12,4,6,5,7,21,17,19,18,20/E:(3,4)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s9;;s9s10;s11;s13;;s12;w7s15;s5s7s11;s8s13s16;s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;1.4584,1.3796,0;;1.6379,3.0716,0;2.6022,-.0243,0;5.1993,-2.1587,0;6.1987,-2.1261,0;3.0873,2.1814,0;5.6707,-1.2746,0;3.7246,1.4039,0;4.8006,2.784,0;1.7527,4.7998,0;4.2937,-.1946,0;2.1942,3.9025,0;2.0794,2.1743,0;3.5069,.4226,0;.6401,3.1378,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;5.1287,-2.6537,0;4.724,-2.0034,0;6.6629,-1.9401,0;6.3014,-2.6154,0;2.9716,2.6678,0;3.5353,2.4034,0;6.0431,-.941,0;4.1769,1.1908,0;4.4063,3.0914,0;5.1949,2.4766,0;5.1081,3.1783,0;1.3041,4.5791,0;2.2013,5.0206,0;1.532,5.2484,0;3.9851,-.588,0;4.6023,.1988,0;.4194,3.5865,0;

Duplicates CHEMBL109038_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109038_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109038_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109038_s0_p0_t0.sdf

Formula	C₁₆H₂₂ClN₃S
MW	323.88
InChIKey	FPTFQXPHOINGAF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	3.679
PSA	57.64
MR	101.406
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.62556
PM7_Total_Energy_ev	-3262.94714
PM7_Electronic_Energy_ev	-26410.29957
PM7_Dipole_Debye	5.15432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	329.25
PM7_COSMO_Volue_cubic_ang	401.35
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.872
PM7_Global_Hardness_ev	3.936
PM7_Global_Softness_ev	0.2540650406504065
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-0.984
PM7_Electrophilicity_ev	2.484004573170732
OPENEYE_Name	(1~{E},3~{S},4~{R})-7-chloro-4-(cyclopropylmethyl)-~{N},3-dimethyl-3,5-dihydro-2~{H}-1,4-benzodiazepine-1-carboximidothioic acid
SMILES	c1cc(cc2c1N(CC(N(C2)CC3CC3)C)C(=NC)S)Cl
Canonical_SMILES	C/N=C(N1C[C@H](C)N(Cc2c1ccc(c2)Cl)CC1CC1)/S
InChI	1/C16H22ClN3S/c1-11-8-20(16(21)18-2)15-6-5-14(17)7-13(15)10-19(11)9-12-3-4-12/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,18,21)/f/h21H
InChI_3D	1S/C16H22ClN3S/c1-11-8-20(16(21)18-2)15-6-5-14(17)7-13(15)10-19(11)9-12-3-4-12/h5-7,11-12H,3-4,8-10H2,1-2H3,(H,18,21)/t11-/m0/s1
AuxInfo	1/1/N:14,15,9,10,2,1,3,11,16,8,13,12,4,6,5,7,21,17,19,18,20/E:(3,4)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s9;;s9s10;s11;s13;;s12;w7s15;s5s7s11;s8s13s16;s7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;1.4584,1.3796,0;;1.6379,3.0716,0;2.6022,-.0243,0;5.1993,-2.1587,0;6.1987,-2.1261,0;3.0873,2.1814,0;5.6707,-1.2746,0;3.7246,1.4039,0;4.8006,2.784,0;1.7527,4.7998,0;4.2937,-.1946,0;2.1942,3.9025,0;2.0794,2.1743,0;3.5069,.4226,0;.6401,3.1378,0;-.7278,-.6857,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;5.1287,-2.6537,0;4.724,-2.0034,0;6.6629,-1.9401,0;6.3014,-2.6154,0;2.9716,2.6678,0;3.5353,2.4034,0;6.0431,-.941,0;4.1769,1.1908,0;4.4063,3.0914,0;5.1949,2.4766,0;5.1081,3.1783,0;1.3041,4.5791,0;2.2013,5.0206,0;1.532,5.2484,0;3.9851,-.588,0;4.6023,.1988,0;.4194,3.5865,0;
Duplicates	CHEMBL109038_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109038_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109038_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109038_s0_p0_t0.sdf