CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14881_p0 (12089)

Formula C₂₂H₃₀N₂O₂S

MW 386.55

InChIKey DMNOVGJWPASQDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 5.0835

PSA 71.62

MR 110.516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.95073

PM7_Total_Energy_ev -4246.15864

PM7_Electronic_Energy_ev -37466.17909

PM7_Dipole_Debye 5.31

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.451

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 407.25

PM7_COSMO_Volue_cubic_ang 487.17

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 8.451

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.365

PM7_Electronigativity_ev 4.365

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.3315253303964756

OPENEYE_Name ~{N}-[(3-methoxy-2-thienyl)methyl]-2-[(9~{R})-9-(2-pyridyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine

SMILES c1ccnc(c1)C2(CCOC3(C2)CCCC3)CCNCc4c(ccs4)OC

Canonical_SMILES COc1ccsc1CNCC[C@]1(CCOC2(C1)CCCC2)c1ccccn1

InChI 1/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3

InChI_3D 1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:19,1,10,11,2,3,4,12,13,21,14,5,22,16,6,20,15,7,9,8,17,18,24,23,26,25,27/E:(3,4)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;d3;d7;;s10;s10;s11;;;s14;s8s14s15;s12s13s15;;s9;s17;s21;d5s8;s20s22;s16s18;s7s19;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;.73,8.75,0;-.8675,1.5027,0;1.6684,8.4047,0;.1127,7.9614,0;.8675,1.5027,0;.67,7.1292,0;5.4141,3.8337,0;4.639,4.4797,0;5.0393,2.897,0;3.7851,3.9421,0;2.728,1.4219,0;3.0354,3.1451,0;3.7195,1.2503,0;2.3856,2.3732,0;4.0325,2.9638,0;-1.3542,8.8823,0;.3259,6.1903,0;1.2638,3.7164,0;.6228,4.4839,0;0,2.0104,0;-.0183,5.2514,0;4.3693,2.0222,0;-.8866,7.9984,0;1.6361,7.4049,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.5932,9.231,0;-1.3012,1.7514,0;2.0831,8.6841,0;5.6923,4.2492,0;5.8563,3.6005,0;4.3298,4.8727,0;4.9975,4.8283,0;5.5204,2.7608,0;4.9542,2.4043,0;3.3158,3.7695,0;3.5644,4.3908,0;2.7284,.9219,0;2.2355,1.3357,0;2.6031,3.3964,0;3.2084,3.6143,0;4.1525,1.0003,0;3.5492,.7802,0;-.9123,9.1161,0;-1.7962,8.6485,0;-1.5881,9.3242,0;.7953,6.0182,0;-.1436,6.3624,0;.88,3.3958,0;1.6476,4.0369,0;.239,4.1634,0;1.0065,4.8044,0;-.5109,5.1657,0;

Duplicates DB14881_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p0.sdf

Formula	C₂₂H₃₀N₂O₂S
MW	386.55
InChIKey	DMNOVGJWPASQDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	5.0835
PSA	71.62
MR	110.516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.95073
PM7_Total_Energy_ev	-4246.15864
PM7_Electronic_Energy_ev	-37466.17909
PM7_Dipole_Debye	5.31
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.451
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	407.25
PM7_COSMO_Volue_cubic_ang	487.17
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	8.451
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.365
PM7_Electronigativity_ev	4.365
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.3315253303964756
OPENEYE_Name	~{N}-[(3-methoxy-2-thienyl)methyl]-2-[(9~{R})-9-(2-pyridyl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILES	c1ccnc(c1)C2(CCOC3(C2)CCCC3)CCNCc4c(ccs4)OC
Canonical_SMILES	COc1ccsc1CNCC[C@]1(CCOC2(C1)CCCC2)c1ccccn1
InChI	1/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3
InChI_3D	1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:19,1,10,11,2,3,4,12,13,21,14,5,22,16,6,20,15,7,9,8,17,18,24,23,26,25,27/E:(3,4)(8,9)/rA:57cCCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;s4;d3;d7;;s10;s10;s11;;;s14;s8s14s15;s12s13s15;;s9;s17;s21;d5s8;s20s22;s16s18;s7s19;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;.73,8.75,0;-.8675,1.5027,0;1.6684,8.4047,0;.1127,7.9614,0;.8675,1.5027,0;.67,7.1292,0;5.4141,3.8337,0;4.639,4.4797,0;5.0393,2.897,0;3.7851,3.9421,0;2.728,1.4219,0;3.0354,3.1451,0;3.7195,1.2503,0;2.3856,2.3732,0;4.0325,2.9638,0;-1.3542,8.8823,0;.3259,6.1903,0;1.2638,3.7164,0;.6228,4.4839,0;0,2.0104,0;-.0183,5.2514,0;4.3693,2.0222,0;-.8866,7.9984,0;1.6361,7.4049,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.5932,9.231,0;-1.3012,1.7514,0;2.0831,8.6841,0;5.6923,4.2492,0;5.8563,3.6005,0;4.3298,4.8727,0;4.9975,4.8283,0;5.5204,2.7608,0;4.9542,2.4043,0;3.3158,3.7695,0;3.5644,4.3908,0;2.7284,.9219,0;2.2355,1.3357,0;2.6031,3.3964,0;3.2084,3.6143,0;4.1525,1.0003,0;3.5492,.7802,0;-.9123,9.1161,0;-1.7962,8.6485,0;-1.5881,9.3242,0;.7953,6.0182,0;-.1436,6.3624,0;.88,3.3958,0;1.6476,4.0369,0;.239,4.1634,0;1.0065,4.8044,0;-.5109,5.1657,0;
Duplicates	DB14881_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14881_p0.sdf