CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15214_p7 (12314)

Formula C₂₂H₃₆NO

MW 330.53

InChIKey BPMMYKAHRIEVDH-VTAMOWIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 4.0024

PSA 47.87

MR 104.768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.45023

PM7_Total_Energy_ev -3665.03631

PM7_Electronic_Energy_ev -30894.10201

PM7_Dipole_Debye 25.65804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.457

PM7_LUMO_Energy_ev -3.356

PM7_COSMO_Area_square_ang 403.51

PM7_COSMO_Volue_cubic_ang 454.22

PM7_Electron_Affinity_ev 3.356

PM7_Ionization_Energy_ev 11.457

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -7.4065

PM7_Electronigativity_ev 7.4065

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 6.771539593877299

OPENEYE_Name [(1~{R},3~{S})-3-[(2~{R})-2-hexyltetralin-6-yl]-1-(hydroxymethyl)cyclopentyl]ammonium

SMILES c1cc2c(cc1C3CCC(C3)(CO)[NH3+])CCC(C2)CCCCCC

Canonical_SMILES CCCCCC[C@@H]1CCc2c(C1)ccc(c2)[C@H]1CC[C@](C1)([NH3+])CO

InChI 1/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/p+1/fC22H36NO/h23H/q+1

InChI_3D 1S/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/p+1/t17-,21+,22-/m1/s1

AuxInfo 1/1/N:16,19,21,22,20,17,9,8,2,1,10,11,7,3,12,18,14,5,6,4,13,15,23,24/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s5;s6;s8;;s10;;s4s10s12;s7s9;s11s12;;s14;s15;s16;s17;s19;s20s21;s15;s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s23;/rC:0,1.0057,0;.8679,1.5135,0;.8679,-.4978,0;;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;-2.2586,-1.5475,0;-3.127,-1.0489,0;-1.9247,.0396,0;-1.5143,-.8772,0;3.4735,1.0079,0;-2.9189,-.0708,0;5.7826,7.3507,0;4.0722,2.6523,0;-4.6596,.109,0;5.4405,6.411,0;4.4142,3.592,0;5.0984,5.4713,0;4.7563,4.5317,0;-2.9256,1.6792,0;-5.6543,.2118,0;-.4337,1.2544,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;-1.8867,-1.8817,0;-2.5518,-1.9525,0;-3.3297,-1.506,0;-3.6026,-.8947,0;-2.0309,.5282,0;-1.4497,.1957,0;-1.2201,-1.2814,0;3.966,.9214,0;6.2524,7.1796,0;5.3128,7.5217,0;5.9536,7.8205,0;3.6023,2.8234,0;4.542,2.4813,0;-4.711,-.3883,0;-4.6082,.6064,0;4.9707,6.582,0;5.9103,6.2399,0;3.9444,3.763,0;4.8841,3.4209,0;4.6286,5.6424,0;5.5683,5.3003,0;4.2865,4.7027,0;5.2262,4.3606,0;-3.4256,1.6773,0;-2.4256,1.6811,0;-5.9475,-.1933,0;-2.9275,2.1792,0;

Duplicates DB15214_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p7.sdf

Formula	C₂₂H₃₆NO
MW	330.53
InChIKey	BPMMYKAHRIEVDH-VTAMOWIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	4.0024
PSA	47.87
MR	104.768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.45023
PM7_Total_Energy_ev	-3665.03631
PM7_Electronic_Energy_ev	-30894.10201
PM7_Dipole_Debye	25.65804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.457
PM7_LUMO_Energy_ev	-3.356
PM7_COSMO_Area_square_ang	403.51
PM7_COSMO_Volue_cubic_ang	454.22
PM7_Electron_Affinity_ev	3.356
PM7_Ionization_Energy_ev	11.457
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-7.4065
PM7_Electronigativity_ev	7.4065
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	6.771539593877299
OPENEYE_Name	[(1~{R},3~{S})-3-[(2~{R})-2-hexyltetralin-6-yl]-1-(hydroxymethyl)cyclopentyl]ammonium
SMILES	c1cc2c(cc1C3CCC(C3)(CO)[NH3+])CCC(C2)CCCCCC
Canonical_SMILES	CCCCCC[C@@H]1CCc2c(C1)ccc(c2)[C@H]1CC[C@](C1)([NH3+])CO
InChI	1/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/p+1/fC22H36NO/h23H/q+1
InChI_3D	1S/C22H35NO/c1-2-3-4-5-6-17-7-8-19-14-20(10-9-18(19)13-17)21-11-12-22(23,15-21)16-24/h9-10,14,17,21,24H,2-8,11-13,15-16,23H2,1H3/p+1/t17-,21+,22-/m1/s1
AuxInfo	1/1/N:16,19,21,22,20,17,9,8,2,1,10,11,7,3,12,18,14,5,6,4,13,15,23,24/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s5;s6;s8;;s10;;s4s10s12;s7s9;s11s12;;s14;s15;s16;s17;s19;s20s21;s15;s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s23;/rC:0,1.0057,0;.8679,1.5135,0;.8679,-.4978,0;;1.7358,1.0057,0;1.7371,0,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4748,.0022,0;-2.2586,-1.5475,0;-3.127,-1.0489,0;-1.9247,.0396,0;-1.5143,-.8772,0;3.4735,1.0079,0;-2.9189,-.0708,0;5.7826,7.3507,0;4.0722,2.6523,0;-4.6596,.109,0;5.4405,6.411,0;4.4142,3.592,0;5.0984,5.4713,0;4.7563,4.5317,0;-2.9256,1.6792,0;-5.6543,.2118,0;-.4337,1.2544,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;-1.8867,-1.8817,0;-2.5518,-1.9525,0;-3.3297,-1.506,0;-3.6026,-.8947,0;-2.0309,.5282,0;-1.4497,.1957,0;-1.2201,-1.2814,0;3.966,.9214,0;6.2524,7.1796,0;5.3128,7.5217,0;5.9536,7.8205,0;3.6023,2.8234,0;4.542,2.4813,0;-4.711,-.3883,0;-4.6082,.6064,0;4.9707,6.582,0;5.9103,6.2399,0;3.9444,3.763,0;4.8841,3.4209,0;4.6286,5.6424,0;5.5683,5.3003,0;4.2865,4.7027,0;5.2262,4.3606,0;-3.4256,1.6773,0;-2.4256,1.6811,0;-5.9475,-.1933,0;-2.9275,2.1792,0;
Duplicates	DB15214_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p7.sdf