CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12278_p7 (10032)

Formula C₂₃H₃₀NO₃

MW 368.49

InChIKey QPCVHQBVMYCJOM-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 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.1463

PSA 39.97

MR 111.878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.53476

PM7_Total_Energy_ev -4295.14527

PM7_Electronic_Energy_ev -38665.44075

PM7_Dipole_Debye 22.04798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.49

PM7_LUMO_Energy_ev -3.911

PM7_COSMO_Area_square_ang 397.19

PM7_COSMO_Volue_cubic_ang 484.87

PM7_Electron_Affinity_ev 3.911

PM7_Ionization_Energy_ev 11.49

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -7.7005

PM7_Electronigativity_ev 7.7005

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 7.823947783348727

OPENEYE_Name (1-methylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxy-acetate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC[NH+](CC3)C)OCCC

Canonical_SMILES CCCOC(c1ccccc1)(c1ccccc1)C(=O)O[C@@H]1CC[N@H+](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/p+1/fC23H30NO3/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.7322,-5.0267,0;2.9655,-5.6687,0;3.0901,-4.26,0;2.3235,-4.902,0;.3221,2.3928,0;

Duplicates DB12278_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p7.sdf

Formula	C₂₃H₃₀NO₃
MW	368.49
InChIKey	QPCVHQBVMYCJOM-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	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.1463
PSA	39.97
MR	111.878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.53476
PM7_Total_Energy_ev	-4295.14527
PM7_Electronic_Energy_ev	-38665.44075
PM7_Dipole_Debye	22.04798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.49
PM7_LUMO_Energy_ev	-3.911
PM7_COSMO_Area_square_ang	397.19
PM7_COSMO_Volue_cubic_ang	484.87
PM7_Electron_Affinity_ev	3.911
PM7_Ionization_Energy_ev	11.49
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-7.7005
PM7_Electronigativity_ev	7.7005
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	7.823947783348727
OPENEYE_Name	(1-methylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxy-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC[NH+](CC3)C)OCCC
Canonical_SMILES	CCCOC(c1ccccc1)(c1ccccc1)C(=O)O[C@@H]1CC[N@H+](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/p+1/fC23H30NO3/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;-1.1275,3.3488,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;3.7322,-5.0267,0;2.9655,-5.6687,0;3.0901,-4.26,0;2.3235,-4.902,0;.3221,2.3928,0;
Duplicates	DB12278_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12278_p7.sdf