CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00942_s0_p7 (1105)

Formula C₁₉H₃₀NO

MW 288.45

InChIKey SWRUZBWLEWHWRI-ZCLFDDACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 4.0925

PSA 24.67

MR 93.6825

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.90215

PM7_Total_Energy_ev -3214.62571

PM7_Electronic_Energy_ev -27205.50247

PM7_Dipole_Debye 11.37642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.331

PM7_LUMO_Energy_ev -3.628

PM7_COSMO_Area_square_ang 334.18

PM7_COSMO_Volue_cubic_ang 393.97

PM7_Electron_Affinity_ev 3.628

PM7_Ionization_Energy_ev 12.331

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -7.9795

PM7_Electronigativity_ev 7.9795

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 7.316146185223486

OPENEYE_Name (1~{R})-1-cyclopentyl-1-phenyl-3-piperidin-1-ium-1-yl-propan-1-ol

SMILES c1ccc(cc1)C(C2CCCC2)(CC[NH+]3CCCCC3)O

Canonical_SMILES O[C@@](c1ccccc1)(C1CCCC1)CC[NH+]1CCCCC1

InChI 1/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1/fC19H30NO/h20H/q+1

InChI_3D 1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1/t19-/m0/s1

AuxInfo 1/1/N:1,9,2,3,7,8,10,11,4,5,12,13,17,14,15,18,6,16,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s9;s7;s8;s10;s11;s12s13;;s17;s6s16s17;s14s15s18;s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s21;s20;/rC:-5.292,2.4555,0;-5.4704,3.4395,0;-4.3526,2.1126,0;-4.7017,4.0871,0;-3.5838,2.7603,0;-3.7545,3.7508,0;-2.993,7.7377,0;-3.9941,7.7724,0;;-.8675,.4975,0;.8675,.4975,0;-2.7145,6.7758,0;-4.3355,6.8277,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5436,6.2167,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-1.6513,5.5226,0;-5.6744,2.1334,0;-5.9408,3.6089,0;-4.2655,1.6203,0;-4.7909,4.5791,0;-3.1141,2.5888,0;-3.0285,8.2365,0;-2.5008,7.8255,0;-4.4794,7.8926,0;-3.925,8.2676,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.2512,6.9639,0;-2.4794,6.3346,0;-4.5985,6.4025,0;-4.7857,7.0454,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.8895,5.8556,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.1811,5.3525,0;.3221,2.3928,0;

Duplicates DB00942_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p7.sdf

Formula	C₁₉H₃₀NO
MW	288.45
InChIKey	SWRUZBWLEWHWRI-ZCLFDDACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	4.0925
PSA	24.67
MR	93.6825
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.90215
PM7_Total_Energy_ev	-3214.62571
PM7_Electronic_Energy_ev	-27205.50247
PM7_Dipole_Debye	11.37642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.331
PM7_LUMO_Energy_ev	-3.628
PM7_COSMO_Area_square_ang	334.18
PM7_COSMO_Volue_cubic_ang	393.97
PM7_Electron_Affinity_ev	3.628
PM7_Ionization_Energy_ev	12.331
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-7.9795
PM7_Electronigativity_ev	7.9795
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	7.316146185223486
OPENEYE_Name	(1~{R})-1-cyclopentyl-1-phenyl-3-piperidin-1-ium-1-yl-propan-1-ol
SMILES	c1ccc(cc1)C(C2CCCC2)(CC[NH+]3CCCCC3)O
Canonical_SMILES	O[C@@](c1ccccc1)(C1CCCC1)CC[NH+]1CCCCC1
InChI	1/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1/fC19H30NO/h20H/q+1
InChI_3D	1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1/t19-/m0/s1
AuxInfo	1/1/N:1,9,2,3,7,8,10,11,4,5,12,13,17,14,15,18,6,16,19,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s9;s9;s7;s8;s10;s11;s12s13;;s17;s6s16s17;s14s15s18;s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s21;s20;/rC:-5.292,2.4555,0;-5.4704,3.4395,0;-4.3526,2.1126,0;-4.7017,4.0871,0;-3.5838,2.7603,0;-3.7545,3.7508,0;-2.993,7.7377,0;-3.9941,7.7724,0;;-.8675,.4975,0;.8675,.4975,0;-2.7145,6.7758,0;-4.3355,6.8277,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5436,6.2167,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-2.4161,4.8783,0;0,2.0104,0;-1.6513,5.5226,0;-5.6744,2.1334,0;-5.9408,3.6089,0;-4.2655,1.6203,0;-4.7909,4.5791,0;-3.1141,2.5888,0;-3.0285,8.2365,0;-2.5008,7.8255,0;-4.4794,7.8926,0;-3.925,8.2676,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-2.2512,6.9639,0;-2.4794,6.3346,0;-4.5985,6.4025,0;-4.7857,7.0454,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.8895,5.8556,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.1811,5.3525,0;.3221,2.3928,0;
Duplicates	DB00942_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00942_s0_p7.sdf