CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01231_p7 (1446)

Formula C₂₁H₂₈NO

MW 310.46

InChIKey OGAKLTJNUQRZJU-OMMDDOQGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

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 4.85

logP 4.3407

PSA 24.67

MR 101.056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.35256

PM7_Total_Energy_ev -3432.66207

PM7_Electronic_Energy_ev -28516.8108

PM7_Dipole_Debye 15.06473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.721

PM7_LUMO_Energy_ev -3.547

PM7_COSMO_Area_square_ang 360.44

PM7_COSMO_Volue_cubic_ang 417.95

PM7_Electron_Affinity_ev 3.547

PM7_Ionization_Energy_ev 11.721

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -7.634

PM7_Electronigativity_ev 7.634

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 7.129674088573526

OPENEYE_Name 1,1-diphenyl-4-piperidin-1-ium-1-yl-butan-1-ol

SMILES c1ccc(cc1)C(c2ccccc2)(CCC[NH+]3CCCCC3)O

Canonical_SMILES OC(c1ccccc1)(c1ccccc1)CCC[NH+]1CCCCC1

InChI 1/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2/p+1/fC21H28NO/h22H/q+1

InChI_3D 1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2/p+1

AuxInfo 1/1/N:1,2,13,3,4,5,6,14,15,18,7,8,9,10,19,16,17,20,11,12,21,22,23/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(16,17)(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s18;s18;s11s12s19;s16s17s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s22;/rC:-.1845,8.0659,0;-5.9363,3.2203,0;-.0061,7.0819,0;-1.1239,8.4088,0;-6.1147,4.2043,0;-4.9969,2.8774,0;-.7748,6.4343,0;-1.8927,7.7612,0;-5.346,4.8519,0;-4.2281,3.525,0;-1.722,6.7706,0;-4.3988,4.5156,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-3.7047,6.4079,0;.1979,8.388,0;-6.3187,2.8982,0;.4644,6.9125,0;-1.211,8.9012,0;-6.5851,4.3737,0;-4.9098,2.385,0;-.6856,5.9423,0;-2.3624,7.9326,0;-5.4352,5.3439,0;-3.7584,3.3536,0;.321,-.3833,0;-.321,-.3833,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.1969,6.3201,0;.3221,2.3928,0;

Duplicates DB01231_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p7.sdf

Formula	C₂₁H₂₈NO
MW	310.46
InChIKey	OGAKLTJNUQRZJU-OMMDDOQGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
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	4.85
logP	4.3407
PSA	24.67
MR	101.056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.35256
PM7_Total_Energy_ev	-3432.66207
PM7_Electronic_Energy_ev	-28516.8108
PM7_Dipole_Debye	15.06473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.721
PM7_LUMO_Energy_ev	-3.547
PM7_COSMO_Area_square_ang	360.44
PM7_COSMO_Volue_cubic_ang	417.95
PM7_Electron_Affinity_ev	3.547
PM7_Ionization_Energy_ev	11.721
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-7.634
PM7_Electronigativity_ev	7.634
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	7.129674088573526
OPENEYE_Name	1,1-diphenyl-4-piperidin-1-ium-1-yl-butan-1-ol
SMILES	c1ccc(cc1)C(c2ccccc2)(CCC[NH+]3CCCCC3)O
Canonical_SMILES	OC(c1ccccc1)(c1ccccc1)CCC[NH+]1CCCCC1
InChI	1/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2/p+1/fC21H28NO/h22H/q+1
InChI_3D	1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2/p+1
AuxInfo	1/1/N:1,2,13,3,4,5,6,14,15,18,7,8,9,10,19,16,17,20,11,12,21,22,23/E:(1,2)(4,5,6,7)(8,9)(11,12,13,14)(16,17)(19,20)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s15;;s18;s18;s11s12s19;s16s17s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s22;/rC:-.1845,8.0659,0;-5.9363,3.2203,0;-.0061,7.0819,0;-1.1239,8.4088,0;-6.1147,4.2043,0;-4.9969,2.8774,0;-.7748,6.4343,0;-1.8927,7.7612,0;-5.346,4.8519,0;-4.2281,3.525,0;-1.722,6.7706,0;-4.3988,4.5156,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-1.1275,3.3488,0;-3.0604,5.6431,0;0,2.0104,0;-3.7047,6.4079,0;.1979,8.388,0;-6.3187,2.8982,0;.4644,6.9125,0;-1.211,8.9012,0;-6.5851,4.3737,0;-4.9098,2.385,0;-.6856,5.9423,0;-2.3624,7.9326,0;-5.4352,5.3439,0;-3.7584,3.3536,0;.321,-.3833,0;-.321,-.3833,0;-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;-1.3894,4.4357,0;-2.1542,3.7914,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-.7451,3.6709,0;-1.5099,3.0266,0;-4.1969,6.3201,0;.3221,2.3928,0;
Duplicates	DB01231_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01231_p7.sdf