CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00392_s0_p0 (386)

Formula C₁₉H₂₄N₂S

MW 312.47

InChIKey CDOZDBSBBXSXLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 5.0846

PSA 31.78

MR 99.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.34442

PM7_Total_Energy_ev -3206.59906

PM7_Electronic_Energy_ev -26765.77033

PM7_Dipole_Debye 2.71082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.595

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 333.62

PM7_COSMO_Volue_cubic_ang 402.06

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 7.595

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -3.9035

PM7_Electronigativity_ev 3.9035

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 2.0638374983069214

OPENEYE_Name (2~{S})-~{N},~{N}-diethyl-1-phenothiazin-10-yl-propan-2-amine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC(C)N(CC)CC

Canonical_SMILES CCN([C@H](CN1c2ccccc2Sc2c1cccc2)C)CC

InChI 1/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3

InChI_3D 1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,15,17,18,1,2,3,4,5,6,7,8,16,19,9,10,11,12,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/rA:46cCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13;s14;s15s16;s9s10s16;s17s18s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.3232,4.2586,0;-.1409,4.2494,0;.5965,2.2513,0;2.5965,2.2567,0;2.4585,3.7563,0;.7265,3.7517,0;1.5965,2.254,0;2.6012,.5067,0;1.5939,3.254,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.0721,4.691,0;3.5744,3.8263,0;3.7556,4.5098,0;.108,4.6831,0;-.3897,3.8157,0;-.5745,4.4982,0;.5979,1.7514,0;.5952,2.7513,0;.0965,2.25,0;3.0965,2.258,0;2.5952,2.7567,0;2.2074,4.1887,0;2.7097,3.324,0;.4777,3.318,0;.9753,4.1854,0;1.5979,1.754,0;

Duplicates DB00392_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p0.sdf

Formula	C₁₉H₂₄N₂S
MW	312.47
InChIKey	CDOZDBSBBXSXLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	5.0846
PSA	31.78
MR	99.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.34442
PM7_Total_Energy_ev	-3206.59906
PM7_Electronic_Energy_ev	-26765.77033
PM7_Dipole_Debye	2.71082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.595
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	333.62
PM7_COSMO_Volue_cubic_ang	402.06
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	7.595
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-3.9035
PM7_Electronigativity_ev	3.9035
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	2.0638374983069214
OPENEYE_Name	(2~{S})-~{N},~{N}-diethyl-1-phenothiazin-10-yl-propan-2-amine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC(C)N(CC)CC
Canonical_SMILES	CCN([C@H](CN1c2ccccc2Sc2c1cccc2)C)CC
InChI	1/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3
InChI_3D	1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,15,17,18,1,2,3,4,5,6,7,8,16,19,9,10,11,12,21,20,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/rA:46cCCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;;;s13;s14;s15s16;s9s10s16;s17s18s19;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.3232,4.2586,0;-.1409,4.2494,0;.5965,2.2513,0;2.5965,2.2567,0;2.4585,3.7563,0;.7265,3.7517,0;1.5965,2.254,0;2.6012,.5067,0;1.5939,3.254,0;2.6038,-1.5046,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.0721,4.691,0;3.5744,3.8263,0;3.7556,4.5098,0;.108,4.6831,0;-.3897,3.8157,0;-.5745,4.4982,0;.5979,1.7514,0;.5952,2.7513,0;.0965,2.25,0;3.0965,2.258,0;2.5952,2.7567,0;2.2074,4.1887,0;2.7097,3.324,0;.4777,3.318,0;.9753,4.1854,0;1.5979,1.754,0;
Duplicates	DB00392_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00392_s0_p0.sdf