CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16895_p7 (13200)

Formula C₂₃H₂₉N₂O₂

MW 365.49

InChIKey LRULVYSBRWUVGR-ZDGIKGSINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 2.8684

PSA 58.35

MR 113.722

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.07056

PM7_Total_Energy_ev -4168.84505

PM7_Electronic_Energy_ev -34538.95386

PM7_Dipole_Debye 35.90842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.402

PM7_LUMO_Energy_ev -4.584

PM7_COSMO_Area_square_ang 413.17

PM7_COSMO_Volue_cubic_ang 478.88

PM7_Electron_Affinity_ev 4.584

PM7_Ionization_Energy_ev 9.402

PM7_Energy_Gap_ev 4.818

PM7_Global_Hardness_ev 2.409

PM7_Global_Softness_ev 0.41511000415110005

PM7_Chemical_Potential_ev -6.993

PM7_Electronigativity_ev 6.993

PM7_Back_Donation_Energy_ev -0.60225

PM7_Electrophilicity_ev 10.149864881693649

OPENEYE_Name 4-[[4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]ammonio]methyl]piperidin-1-ium-1-yl]methyl]benzoate

SMILES c1ccc(cc1)C2CC2[NH2+]CC3CC[NH+](CC3)Cc4ccc(cc4)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccc(cc1)C[N@@H+]1CC[C@H](CC1)C[NH2+][C@@H]1C[C@H]1c1ccccc1

InChI 1/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/p+1/fC23H29N2O2/h24-25H/q+1

InChI_3D 1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/p+2/t21-,22+/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,14,15,17,18,16,23,22,20,12,11,10,19,21,13,25,24,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s14;s15;s11s16;s14s15;s16s19;s12;s20;s17s18s22;s21s23;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s25;s24;s25;/rC:6.9342,-3.7469,0;6.593,-4.6869,0;6.2952,-2.9777,0;-2.0831,5.8295,0;-3.41,4.7117,0;5.6027,-4.8594,0;5.3049,-3.1502,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-3.0671,5.6511,0;4.9536,-4.0919,0;-1.7718,4.1135,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;2.245,-4.2173,0;-.8675,1.5027,0;.8675,1.5027,0;3.2296,-4.3923,0;;2.8892,-3.45,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;-3.3712,7.3562,0;-4.6959,6.2402,0;7.4268,-3.6611,0;6.9141,-5.0701,0;6.4679,-2.5084,0;-1.9137,6.2999,0;-3.9024,4.6246,0;5.4321,-5.3294,0;4.9854,-2.7656,0;-.9435,5.15,0;-2.9338,3.4732,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.0736,-4.687,0;1.8122,-3.9671,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.2288,-4.8923,0;-.321,-.3833,0;3.3226,-3.2007,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;.3221,2.3928,0;2.149,-1.7873,0;

Duplicates DB16895_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16895_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16895_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16895_p7.sdf

Formula	C₂₃H₂₉N₂O₂
MW	365.49
InChIKey	LRULVYSBRWUVGR-ZDGIKGSINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	2.8684
PSA	58.35
MR	113.722
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.07056
PM7_Total_Energy_ev	-4168.84505
PM7_Electronic_Energy_ev	-34538.95386
PM7_Dipole_Debye	35.90842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.402
PM7_LUMO_Energy_ev	-4.584
PM7_COSMO_Area_square_ang	413.17
PM7_COSMO_Volue_cubic_ang	478.88
PM7_Electron_Affinity_ev	4.584
PM7_Ionization_Energy_ev	9.402
PM7_Energy_Gap_ev	4.818
PM7_Global_Hardness_ev	2.409
PM7_Global_Softness_ev	0.41511000415110005
PM7_Chemical_Potential_ev	-6.993
PM7_Electronigativity_ev	6.993
PM7_Back_Donation_Energy_ev	-0.60225
PM7_Electrophilicity_ev	10.149864881693649
OPENEYE_Name	4-[[4-[[[(1~{R},2~{S})-2-phenylcyclopropyl]ammonio]methyl]piperidin-1-ium-1-yl]methyl]benzoate
SMILES	c1ccc(cc1)C2CC2[NH2+]CC3CC[NH+](CC3)Cc4ccc(cc4)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccc(cc1)C[N@@H+]1CC[C@H](CC1)C[NH2+][C@@H]1C[C@H]1c1ccccc1
InChI	1/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/p+1/fC23H29N2O2/h24-25H/q+1
InChI_3D	1S/C23H28N2O2/c26-23(27)20-8-6-18(7-9-20)16-25-12-10-17(11-13-25)15-24-22-14-21(22)19-4-2-1-3-5-19/h1-9,17,21-22,24H,10-16H2,(H,26,27)/p+2/t21-,22+/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,14,15,17,18,16,23,22,20,12,11,10,19,21,13,25,24,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(26,27)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;s14;s15;s11s16;s14s15;s16s19;s12;s20;s17s18s22;s21s23;d13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s23;s23;s25;s24;s25;/rC:6.9342,-3.7469,0;6.593,-4.6869,0;6.2952,-2.9777,0;-2.0831,5.8295,0;-3.41,4.7117,0;5.6027,-4.8594,0;5.3049,-3.1502,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-3.0671,5.6511,0;4.9536,-4.0919,0;-1.7718,4.1135,0;-3.7114,6.4158,0;-.8675,.4975,0;.8675,.4975,0;2.245,-4.2173,0;-.8675,1.5027,0;.8675,1.5027,0;3.2296,-4.3923,0;;2.8892,-3.45,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;1.7656,-2.1083,0;-3.3712,7.3562,0;-4.6959,6.2402,0;7.4268,-3.6611,0;6.9141,-5.0701,0;6.4679,-2.5084,0;-1.9137,6.2999,0;-3.9024,4.6246,0;5.4321,-5.3294,0;4.9854,-2.7656,0;-.9435,5.15,0;-2.9338,3.4732,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;2.0736,-4.687,0;1.8122,-3.9671,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.2288,-4.8923,0;-.321,-.3833,0;3.3226,-3.2007,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;.3221,2.3928,0;2.149,-1.7873,0;
Duplicates	DB16895_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16895_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16895_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16895_p7.sdf