CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01186_p7 (1391)

Formula C₁₉H₂₇N₂S

MW 315.5

InChIKey YEHCICAEULNIGD-UHDUDSLGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.4232

PSA 45.53

MR 102.63

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.08041

PM7_Total_Energy_ev -3241.33479

PM7_Electronic_Energy_ev -27398.41152

PM7_Dipole_Debye 4.70208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.126

PM7_LUMO_Energy_ev -3.357

PM7_COSMO_Area_square_ang 347.33

PM7_COSMO_Volue_cubic_ang 399.22

PM7_Electron_Affinity_ev 3.357

PM7_Ionization_Energy_ev 11.126

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -7.2415

PM7_Electronigativity_ev 7.2415

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 6.749816224739349

OPENEYE_Name (6~{a}~{R},7~{R},9~{R},10~{a}~{R})-9-(methylsulfanylmethyl)-7-propyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium

SMILES c1cc2c3c(c[nH]c3c1)CC4C2CC(C[NH+]4CCC)CSC

Canonical_SMILES CCC[N@@H+]1C[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/p+1/fC19H27N2S/h21H/q+1

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/p+1/t13-,16-,18-/m1/s1

AuxInfo 1/1/N:15,16,18,1,2,3,19,10,9,4,11,17,13,7,6,12,8,14,5,20,21,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-1.5217,-3.3829,0;-2.9534,.5005,0;-.9845,.8517,0;-.8795,-2.6164,0;-.2373,-1.8498,0;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;-1.1384,-3.704,0;-1.9049,-3.0618,0;-1.8428,-3.7662,0;-2.8656,.0083,0;-3.0412,.9928,0;-3.4456,.4127,0;-.8967,.3595,0;-1.0723,1.3439,0;-.4962,-2.9375,0;-1.2627,-2.2953,0;-.6205,-1.5287,0;.146,-2.1709,0;5.7419,1.2903,0;1.2074,-.8919,0;

Duplicates DB01186_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p7.sdf

Formula	C₁₉H₂₇N₂S
MW	315.5
InChIKey	YEHCICAEULNIGD-UHDUDSLGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.4232
PSA	45.53
MR	102.63
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.08041
PM7_Total_Energy_ev	-3241.33479
PM7_Electronic_Energy_ev	-27398.41152
PM7_Dipole_Debye	4.70208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.126
PM7_LUMO_Energy_ev	-3.357
PM7_COSMO_Area_square_ang	347.33
PM7_COSMO_Volue_cubic_ang	399.22
PM7_Electron_Affinity_ev	3.357
PM7_Ionization_Energy_ev	11.126
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-7.2415
PM7_Electronigativity_ev	7.2415
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	6.749816224739349
OPENEYE_Name	(6~{a}~{R},7~{R},9~{R},10~{a}~{R})-9-(methylsulfanylmethyl)-7-propyl-4,6,6~{a},7,8,9,10,10~{a}-octahydroindolo[4,3-fg]quinolin-7-ium
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2CC(C[NH+]4CCC)CSC
Canonical_SMILES	CCC[N@@H+]1C[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/p+1/fC19H27N2S/h21H/q+1
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/p+1/t13-,16-,18-/m1/s1
AuxInfo	1/1/N:15,16,18,1,2,3,19,10,9,4,11,17,13,7,6,12,8,14,5,20,21,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCCNN+SHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-1.5217,-3.3829,0;-2.9534,.5005,0;-.9845,.8517,0;-.8795,-2.6164,0;-.2373,-1.8498,0;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;-1.1384,-3.704,0;-1.9049,-3.0618,0;-1.8428,-3.7662,0;-2.8656,.0083,0;-3.0412,.9928,0;-3.4456,.4127,0;-.8967,.3595,0;-1.0723,1.3439,0;-.4962,-2.9375,0;-1.2627,-2.2953,0;-.6205,-1.5287,0;.146,-2.1709,0;5.7419,1.2903,0;1.2074,-.8919,0;
Duplicates	DB01186_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01186_p7.sdf