CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01186_p0 (1390)

Formula C₁₉H₂₆N₂S

MW 314.49

InChIKey YEHCICAEULNIGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.209

PSA 44.33

MR 101.668

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.63352

PM7_Total_Energy_ev -3233.59115

PM7_Electronic_Energy_ev -26965.75675

PM7_Dipole_Debye 3.14974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.196

PM7_LUMO_Energy_ev 0.03

PM7_COSMO_Area_square_ang 348.25

PM7_COSMO_Volue_cubic_ang 397

PM7_Electron_Affinity_ev -0.03

PM7_Ionization_Energy_ev 8.196

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.083

PM7_Electronigativity_ev 4.083

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.026609409190372

OPENEYE_Name (6~{a}~{R},7~{R},9~{R},10~{a}~{R})-9-(methylsulfanylmethyl)-7-propyl-6,6~{a},8,9,10,10~{a}-hexahydro-4~{H}-indolo[4,3-fg]quinoline

SMILES c1cc2c3c(c[nH]c3c1)CC4C2CC(CN4CCC)CSC

Canonical_SMILES CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3

InChI 1/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3

InChI_3D 1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1

AuxInfo 1/0/N:15,16,18,1,2,3,19,10,9,4,11,17,13,7,6,12,8,14,5,20,21,22/rA:48cCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s7;;;s6s10;s10s11;s9s12;;;s13;s15;s18;s4s8;s11s14s19;s16s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;2.66,-.5097,0;.8866,1.5462,0;;1.7733,1.0273,0;0,1.0273,0;1.7746,0,0;.8856,-3.5084,0;-2.9534,.5005,0;-.9845,.8517,0;.8859,-2.5084,0;.8863,-1.5084,0;5.3118,1.0353,0;.8866,-.5084,0;-1.9689,.6761,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-.1729,1.4965,0;1.3419,.2505,0;1.3856,-3.5086,0;.3856,-3.5082,0;.8854,-4.0084,0;-2.8656,.0083,0;-3.0412,.9928,0;-3.4456,.4127,0;-.8967,.3595,0;-1.0723,1.3439,0;1.3859,-2.5086,0;.3859,-2.5082,0;1.3863,-1.5086,0;.3863,-1.5082,0;5.7419,1.2903,0;

Duplicates DB01186_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p0.sdf

Formula	C₁₉H₂₆N₂S
MW	314.49
InChIKey	YEHCICAEULNIGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.209
PSA	44.33
MR	101.668
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.63352
PM7_Total_Energy_ev	-3233.59115
PM7_Electronic_Energy_ev	-26965.75675
PM7_Dipole_Debye	3.14974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.196
PM7_LUMO_Energy_ev	0.03
PM7_COSMO_Area_square_ang	348.25
PM7_COSMO_Volue_cubic_ang	397
PM7_Electron_Affinity_ev	-0.03
PM7_Ionization_Energy_ev	8.196
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.083
PM7_Electronigativity_ev	4.083
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.026609409190372
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R},10~{a}~{R})-9-(methylsulfanylmethyl)-7-propyl-6,6~{a},8,9,10,10~{a}-hexahydro-4~{H}-indolo[4,3-fg]quinoline
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2CC(CN4CCC)CSC
Canonical_SMILES	CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3
InChI	1/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3
InChI_3D	1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1
AuxInfo	1/0/N:15,16,18,1,2,3,19,10,9,4,11,17,13,7,6,12,8,14,5,20,21,22/rA:48cCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;s7;;;s6s10;s10s11;s9s12;;;s13;s15;s18;s4s8;s11s14s19;s16s17;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;2.66,-.5097,0;.8866,1.5462,0;;1.7733,1.0273,0;0,1.0273,0;1.7746,0,0;.8856,-3.5084,0;-2.9534,.5005,0;-.9845,.8517,0;.8859,-2.5084,0;.8863,-1.5084,0;5.3118,1.0353,0;.8866,-.5084,0;-1.9689,.6761,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;2.9801,-.8938,0;2.3382,-.8924,0;.5644,1.9286,0;1.2087,1.9286,0;-.1701,-.4702,0;-.4925,.0863,0;2.2071,.7786,0;-.1729,1.4965,0;1.3419,.2505,0;1.3856,-3.5086,0;.3856,-3.5082,0;.8854,-4.0084,0;-2.8656,.0083,0;-3.0412,.9928,0;-3.4456,.4127,0;-.8967,.3595,0;-1.0723,1.3439,0;1.3859,-2.5086,0;.3859,-2.5082,0;1.3863,-1.5086,0;.3863,-1.5082,0;5.7419,1.2903,0;
Duplicates	DB01186_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p0.sdf