CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12278_p0 (10031)

Formula C₂₃H₂₉NO₃

MW 367.49

InChIKey QPCVHQBVMYCJOM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 3.9321

PSA 38.77

MR 110.915

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.84087

PM7_Total_Energy_ev -4287.8799

PM7_Electronic_Energy_ev -38128.97029

PM7_Dipole_Debye 1.53408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 397.59

PM7_COSMO_Volue_cubic_ang 472.8

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.792

PM7_Global_Hardness_ev 4.396

PM7_Global_Softness_ev 0.22747952684258416

PM7_Chemical_Potential_ev -4.34

PM7_Electronigativity_ev 4.34

PM7_Back_Donation_Energy_ev -1.099

PM7_Electrophilicity_ev 2.142356687898089

OPENEYE_Name (1-methyl-4-piperidyl) 2,2-diphenyl-2-propoxy-acetate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C)OCCC

Canonical_SMILES CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C

InChI 1/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3

InChI_3D 1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,10,14,15,16,17,22,11,12,18,13,23,24,25,27,26/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s19;s21;s11s12s13;s16s17s20;d13;s13s18;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:4.3057,-.6333,0;-1.4603,-5.462,0;3.3673,-.2877,0;4.4812,-1.6178,0;-.5219,-5.8077,0;-1.6358,-4.4775,0;2.5966,-.9331,0;3.7106,-2.2632,0;.2488,-5.1623,0;-.8652,-3.8322,0;2.7644,-1.9241,0;.081,-4.1713,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.9909,-6.1144,0;0,3.0104,0;3.3488,-5.3477,0;2.7068,-4.581,0;1.4227,-3.0477,0;0,2.0104,0;-.2043,-2.4537,0;1.1236,-1.3417,0;2.0647,-3.8144,0;4.689,-.3123,0;-1.8436,-5.7831,0;3.2816,.2049,0;4.9512,-1.7886,0;-.4362,-6.3003,0;-2.1058,-4.3068,0;2.1275,-.7602,0;3.7984,-2.7555,0;.7179,-5.3352,0;-.953,-3.3399,0;-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;-.321,-.3833,0;3.6075,-6.4354,0;4.3742,-5.7933,0;4.3119,-6.4977,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.7322,-5.0267,0;2.9655,-5.6687,0;3.0901,-4.26,0;2.3235,-4.902,0;

Duplicates DB12278_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p0.sdf

Formula	C₂₃H₂₉NO₃
MW	367.49
InChIKey	QPCVHQBVMYCJOM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	3.9321
PSA	38.77
MR	110.915
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.84087
PM7_Total_Energy_ev	-4287.8799
PM7_Electronic_Energy_ev	-38128.97029
PM7_Dipole_Debye	1.53408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	397.59
PM7_COSMO_Volue_cubic_ang	472.8
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.792
PM7_Global_Hardness_ev	4.396
PM7_Global_Softness_ev	0.22747952684258416
PM7_Chemical_Potential_ev	-4.34
PM7_Electronigativity_ev	4.34
PM7_Back_Donation_Energy_ev	-1.099
PM7_Electrophilicity_ev	2.142356687898089
OPENEYE_Name	(1-methyl-4-piperidyl) 2,2-diphenyl-2-propoxy-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CCN(CC3)C)OCCC
Canonical_SMILES	CCCOC(c1ccccc1)(c1ccccc1)C(=O)OC1CCN(CC1)C
InChI	1/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3
InChI_3D	1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,7,8,9,10,14,15,16,17,22,11,12,18,13,23,24,25,27,26/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;s14s15;;;s19;s21;s11s12s13;s16s17s20;d13;s13s18;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:4.3057,-.6333,0;-1.4603,-5.462,0;3.3673,-.2877,0;4.4812,-1.6178,0;-.5219,-5.8077,0;-1.6358,-4.4775,0;2.5966,-.9331,0;3.7106,-2.2632,0;.2488,-5.1623,0;-.8652,-3.8322,0;2.7644,-1.9241,0;.081,-4.1713,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.9909,-6.1144,0;0,3.0104,0;3.3488,-5.3477,0;2.7068,-4.581,0;1.4227,-3.0477,0;0,2.0104,0;-.2043,-2.4537,0;1.1236,-1.3417,0;2.0647,-3.8144,0;4.689,-.3123,0;-1.8436,-5.7831,0;3.2816,.2049,0;4.9512,-1.7886,0;-.4362,-6.3003,0;-2.1058,-4.3068,0;2.1275,-.7602,0;3.7984,-2.7555,0;.7179,-5.3352,0;-.953,-3.3399,0;-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;-.321,-.3833,0;3.6075,-6.4354,0;4.3742,-5.7933,0;4.3119,-6.4977,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.7322,-5.0267,0;2.9655,-5.6687,0;3.0901,-4.26,0;2.3235,-4.902,0;
Duplicates	DB12278_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p0.sdf