CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00902_s0_p0 (1044)

Formula C₁₈H₂₀N₂S

MW 296.43

InChIKey HTMIBDQKFHUPSX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

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 3.74

logP 4.2439

PSA 31.78

MR 96.677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.21222

PM7_Total_Energy_ev -3029.45472

PM7_Electronic_Energy_ev -24009.22499

PM7_Dipole_Debye 3.4305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.646

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 311.62

PM7_COSMO_Volue_cubic_ang 364.51

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 7.646

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -3.941

PM7_Electronigativity_ev 3.941

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 2.0960163292847502

OPENEYE_Name 10-[[(1~{R},3~{S})-1-methylpyrrolidin-3-yl]methyl]phenothiazine

SMILES c1ccc2c(c1)N(c3ccccc3S2)CC4CCN(C4)C

Canonical_SMILES CN1CC[C@@H](C1)CN1c2ccccc2Sc2c1cccc2

InChI 1/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3

InChI_3D 1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,13,14,15,18,16,9,10,11,12,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/rA:41cCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;;s13s15;;s16;s9s10s18;s14s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;/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;2.799,4.9865,0;1.9312,5.4833,0;1.5961,3.8985,0;2.5918,4.0067,0;.2081,5.024,0;2.5965,2.2567,0;2.6012,.5067,0;1.1862,4.8157,0;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;3.2749,4.8329,0;3.0011,5.4439,0;2.2244,5.8883,0;1.5598,5.818,0;1.1209,3.743,0;1.7015,3.4098,0;3.0892,3.9554,0;.3123,5.5131,0;.104,4.535,0;-.2809,5.1282,0;3.0965,2.258,0;2.0965,2.2554,0;

Duplicates DB00902_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p0.sdf

Formula	C₁₈H₂₀N₂S
MW	296.43
InChIKey	HTMIBDQKFHUPSX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
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	3.74
logP	4.2439
PSA	31.78
MR	96.677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.21222
PM7_Total_Energy_ev	-3029.45472
PM7_Electronic_Energy_ev	-24009.22499
PM7_Dipole_Debye	3.4305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.646
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	311.62
PM7_COSMO_Volue_cubic_ang	364.51
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	7.646
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-3.941
PM7_Electronigativity_ev	3.941
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	2.0960163292847502
OPENEYE_Name	10-[[(1~{R},3~{S})-1-methylpyrrolidin-3-yl]methyl]phenothiazine
SMILES	c1ccc2c(c1)N(c3ccccc3S2)CC4CCN(C4)C
Canonical_SMILES	CN1CC[C@@H](C1)CN1c2ccccc2Sc2c1cccc2
InChI	1/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
InChI_3D	1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,13,14,15,18,16,9,10,11,12,20,19,21/E:(2,3)(4,5)(6,7)(8,9)(15,16)(17,18)/rA:41cCCCCCCCCCCCCCCCCCCNNSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s13;;s13s15;;s16;s9s10s18;s14s15s17;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;/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;2.799,4.9865,0;1.9312,5.4833,0;1.5961,3.8985,0;2.5918,4.0067,0;.2081,5.024,0;2.5965,2.2567,0;2.6012,.5067,0;1.1862,4.8157,0;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;3.2749,4.8329,0;3.0011,5.4439,0;2.2244,5.8883,0;1.5598,5.818,0;1.1209,3.743,0;1.7015,3.4098,0;3.0892,3.9554,0;.3123,5.5131,0;.104,4.535,0;-.2809,5.1282,0;3.0965,2.258,0;2.0965,2.2554,0;
Duplicates	DB00902_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00902_s0_p0.sdf