CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15214_p0 (12313)

Formula C₂₂H₃₅NO

MW 329.52

InChIKey BPMMYKAHRIEVDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 5.4195

PSA 46.25

MR 103.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.82483

PM7_Total_Energy_ev -3657.76733

PM7_Electronic_Energy_ev -30474.3611

PM7_Dipole_Debye 2.62431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.994

PM7_LUMO_Energy_ev 0.399

PM7_COSMO_Area_square_ang 402.75

PM7_COSMO_Volue_cubic_ang 452.77

PM7_Electron_Affinity_ev -0.399

PM7_Ionization_Energy_ev 8.994

PM7_Energy_Gap_ev 9.393

PM7_Global_Hardness_ev 4.6965

PM7_Global_Softness_ev 0.21292451825827743

PM7_Chemical_Potential_ev -4.2975

PM7_Electronigativity_ev 4.2975

PM7_Back_Donation_Energy_ev -1.174125

PM7_Electrophilicity_ev 1.966198898115618

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

SMILES c1cc2c(cc1C3CCC(C3)(CO)N)CCC(C2)CCCCCC

Canonical_SMILES CCCCCC[C@@H]1CCc2c(C1)ccc(c2)[C@H]1CC[C@](C1)(N)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

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/t17-,21+,22-/m1/s1

AuxInfo 1/0/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/rA:59cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.3595,1.9276,0;-2.4935,1.9309,0;-5.9475,-.1933,0;

Duplicates DB15214_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p0.sdf

Formula	C₂₂H₃₅NO
MW	329.52
InChIKey	BPMMYKAHRIEVDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	5.4195
PSA	46.25
MR	103.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.82483
PM7_Total_Energy_ev	-3657.76733
PM7_Electronic_Energy_ev	-30474.3611
PM7_Dipole_Debye	2.62431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.994
PM7_LUMO_Energy_ev	0.399
PM7_COSMO_Area_square_ang	402.75
PM7_COSMO_Volue_cubic_ang	452.77
PM7_Electron_Affinity_ev	-0.399
PM7_Ionization_Energy_ev	8.994
PM7_Energy_Gap_ev	9.393
PM7_Global_Hardness_ev	4.6965
PM7_Global_Softness_ev	0.21292451825827743
PM7_Chemical_Potential_ev	-4.2975
PM7_Electronigativity_ev	4.2975
PM7_Back_Donation_Energy_ev	-1.174125
PM7_Electrophilicity_ev	1.966198898115618
OPENEYE_Name	[(1~{R},3~{S})-1-amino-3-[(2~{R})-2-hexyltetralin-6-yl]cyclopentyl]methanol
SMILES	c1cc2c(cc1C3CCC(C3)(CO)N)CCC(C2)CCCCCC
Canonical_SMILES	CCCCCC[C@@H]1CCc2c(C1)ccc(c2)[C@H]1CC[C@](C1)(N)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
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/t17-,21+,22-/m1/s1
AuxInfo	1/0/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/rA:59cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.3595,1.9276,0;-2.4935,1.9309,0;-5.9475,-.1933,0;
Duplicates	DB15214_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15214_p0.sdf