CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13605_s0_p7 (11376)

Formula C₂₃H₃₀NO₃

MW 368.49

InChIKey IPOPQVVNCFQFRK-OOTMIHQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 3.8591

PSA 50.97

MR 111.955

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.39928

PM7_Total_Energy_ev -4295.83385

PM7_Electronic_Energy_ev -38174.339

PM7_Dipole_Debye 3.17496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.312

PM7_LUMO_Energy_ev -3.47

PM7_COSMO_Area_square_ang 388.79

PM7_COSMO_Volue_cubic_ang 481.93

PM7_Electron_Affinity_ev 3.47

PM7_Ionization_Energy_ev 12.312

PM7_Energy_Gap_ev 8.842

PM7_Global_Hardness_ev 4.421

PM7_Global_Softness_ev 0.2261931689662972

PM7_Chemical_Potential_ev -7.891

PM7_Electronigativity_ev 7.891

PM7_Back_Donation_Energy_ev -1.10525

PM7_Electrophilicity_ev 7.0422846641031445

OPENEYE_Name ethyl 1-[(3~{S})-3-hydroxy-3-phenyl-propyl]-4-phenyl-piperidin-1-ium-4-carboxylate

SMILES c1ccc(cc1)C2(CC[NH+](CC2)CCC(c3ccccc3)O)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@@]1(CC[N@@H+](CC1)CC[C@@H](c1ccccc1)O)c1ccccc1

InChI 1/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3/p+1/fC23H30NO3/h24H/q+1

InChI_3D 1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3/p+1/t21-/m0/s1

AuxInfo 1/1/N:19,22,2,1,5,6,3,4,9,10,7,8,20,14,15,21,16,17,12,11,23,13,18,24,26,25,27/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s13s14s15;;;s20;s19;s12s20;s16s17s21;d13;s23;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s24;/rC:2.4144,-2.883,0;-4.3557,7.1806,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.3717,7.3591,0;-4.6986,6.2412,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.7241,6.5903,0;-4.0509,5.4725,0;1.1236,-1.3417,0;-3.0604,5.6431,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.4227,-3.0477,0;-2.4161,4.8783,0;0,2.0104,0;-2.1086,-1.169,0;-1.6513,5.5226,0;-.7807,-2.281,0;2.7354,-3.2663,0;-4.6778,7.563,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.2023,7.8295,0;-5.1909,6.1541,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.2321,6.6795,0;-4.2224,5.0028,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-2.7985,4.5562,0;-1.1811,5.3525,0;.3221,2.3928,0;

Duplicates DB13605_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p7.sdf

Formula	C₂₃H₃₀NO₃
MW	368.49
InChIKey	IPOPQVVNCFQFRK-OOTMIHQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	3.8591
PSA	50.97
MR	111.955
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.39928
PM7_Total_Energy_ev	-4295.83385
PM7_Electronic_Energy_ev	-38174.339
PM7_Dipole_Debye	3.17496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.312
PM7_LUMO_Energy_ev	-3.47
PM7_COSMO_Area_square_ang	388.79
PM7_COSMO_Volue_cubic_ang	481.93
PM7_Electron_Affinity_ev	3.47
PM7_Ionization_Energy_ev	12.312
PM7_Energy_Gap_ev	8.842
PM7_Global_Hardness_ev	4.421
PM7_Global_Softness_ev	0.2261931689662972
PM7_Chemical_Potential_ev	-7.891
PM7_Electronigativity_ev	7.891
PM7_Back_Donation_Energy_ev	-1.10525
PM7_Electrophilicity_ev	7.0422846641031445
OPENEYE_Name	ethyl 1-[(3~{S})-3-hydroxy-3-phenyl-propyl]-4-phenyl-piperidin-1-ium-4-carboxylate
SMILES	c1ccc(cc1)C2(CC[NH+](CC2)CCC(c3ccccc3)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@@]1(CC[N@@H+](CC1)CC[C@@H](c1ccccc1)O)c1ccccc1
InChI	1/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3/p+1/fC23H30NO3/h24H/q+1
InChI_3D	1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3/p+1/t21-/m0/s1
AuxInfo	1/1/N:19,22,2,1,5,6,3,4,9,10,7,8,20,14,15,21,16,17,12,11,23,13,18,24,26,25,27/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s11s13s14s15;;;s20;s19;s12s20;s16s17s21;d13;s23;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s26;s24;/rC:2.4144,-2.883,0;-4.3557,7.1806,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.3717,7.3591,0;-4.6986,6.2412,0;.7845,-2.2879,0;2.1146,-1.1739,0;-2.7241,6.5903,0;-4.0509,5.4725,0;1.1236,-1.3417,0;-3.0604,5.6431,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.0647,-3.8144,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-1.4227,-3.0477,0;-2.4161,4.8783,0;0,2.0104,0;-2.1086,-1.169,0;-1.6513,5.5226,0;-.7807,-2.281,0;2.7354,-3.2663,0;-4.6778,7.563,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.2023,7.8295,0;-5.1909,6.1541,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.2321,6.6795,0;-4.2224,5.0028,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.6814,-4.1354,0;-2.4481,-3.4933,0;-2.3858,-4.1977,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.806,-2.7267,0;-1.0394,-3.3687,0;-2.7985,4.5562,0;-1.1811,5.3525,0;.3221,2.3928,0;
Duplicates	DB13605_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13605_s0_p7.sdf