CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15052_s0_p7 (12208)

Formula C₂₄H₃₂NO₃

MW 382.52

InChIKey QKYBZJLEMOZFFU-CGXYBWACNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 1

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 4.95

logP 3.1375

PSA 50.97

MR 114.277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.04307

PM7_Total_Energy_ev -4446.17788

PM7_Electronic_Energy_ev -38947.12498

PM7_Dipole_Debye 16.74989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.517

PM7_LUMO_Energy_ev -3.669

PM7_COSMO_Area_square_ang 419.98

PM7_COSMO_Volue_cubic_ang 497.17

PM7_Electron_Affinity_ev 3.669

PM7_Ionization_Energy_ev 11.517

PM7_Energy_Gap_ev 7.848

PM7_Global_Hardness_ev 3.924

PM7_Global_Softness_ev 0.254841997961264

PM7_Chemical_Potential_ev -7.593

PM7_Electronigativity_ev 7.593

PM7_Back_Donation_Energy_ev -0.981

PM7_Electrophilicity_ev 7.346285550458716

OPENEYE_Name [(2~{R})-2-(1-hydroxycyclohexyl)-2-[4-(4-methylbenzoyl)oxyphenyl]ethyl]-dimethyl-ammonium

SMILES c1cc(ccc1C(=O)Oc2ccc(cc2)C(C3(CCCCC3)O)C[NH+](C)C)C

Canonical_SMILES O=C(c1ccc(cc1)C)Oc1ccc(cc1)[C@@H](C1(O)CCCCC1)C[NH+](C)C

InChI 1/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3/p+1/fC24H32NO3/h25H/q+1

InChI_3D 1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3/p+1/t22-/m0/s1

AuxInfo 1/1/N:20,21,22,14,15,16,3,4,1,2,5,6,7,8,17,18,23,10,11,9,12,24,13,19,25,26,27,28/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s14;s14;s15;s16;s17s18;s10;;;;s11s19s23;s21s22s23;d13;s19;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;;0,2.0104,0;.866,-4.5104,0;.866,-2.5,0;0,-1,0;-2.4215,-7.5557,0;-1.4821,-7.8986,0;-2.5999,-6.5717,0;-.7133,-7.251,0;-1.8312,-5.9241,0;-.884,-6.2604,0;0,3.0104,0;2.866,-7.2604,0;3.866,-6.2604,0;1.866,-6.2604,0;.866,-6.2604,0;2.866,-6.2604,0;-.866,-1.5,0;-.7142,-5.2749,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-2.9215,-7.5572,0;-2.5078,-8.0482,0;-1.7321,-8.3316,0;-1.0987,-8.2196,0;-2.8512,-6.1394,0;-3.0691,-6.7445,0;-.4633,-7.684,0;-.2431,-7.0809,0;-1.5837,-5.4896,0;-2.2155,-5.6042,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.366,-7.2604,0;3.366,-7.2604,0;2.866,-7.7604,0;3.866,-6.7604,0;3.866,-5.7604,0;4.366,-6.2604,0;1.866,-6.7604,0;1.866,-5.7604,0;.866,-6.7604,0;-.245,-5.1021,0;2.866,-5.7604,0;

Duplicates DB15052_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15052_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15052_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15052_s0_p7.sdf

Formula	C₂₄H₃₂NO₃
MW	382.52
InChIKey	QKYBZJLEMOZFFU-CGXYBWACNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	1
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	4.95
logP	3.1375
PSA	50.97
MR	114.277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.04307
PM7_Total_Energy_ev	-4446.17788
PM7_Electronic_Energy_ev	-38947.12498
PM7_Dipole_Debye	16.74989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.517
PM7_LUMO_Energy_ev	-3.669
PM7_COSMO_Area_square_ang	419.98
PM7_COSMO_Volue_cubic_ang	497.17
PM7_Electron_Affinity_ev	3.669
PM7_Ionization_Energy_ev	11.517
PM7_Energy_Gap_ev	7.848
PM7_Global_Hardness_ev	3.924
PM7_Global_Softness_ev	0.254841997961264
PM7_Chemical_Potential_ev	-7.593
PM7_Electronigativity_ev	7.593
PM7_Back_Donation_Energy_ev	-0.981
PM7_Electrophilicity_ev	7.346285550458716
OPENEYE_Name	[(2~{R})-2-(1-hydroxycyclohexyl)-2-[4-(4-methylbenzoyl)oxyphenyl]ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C(=O)Oc2ccc(cc2)C(C3(CCCCC3)O)C[NH+](C)C)C
Canonical_SMILES	O=C(c1ccc(cc1)C)Oc1ccc(cc1)[C@@H](C1(O)CCCCC1)C[NH+](C)C
InChI	1/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3/p+1/fC24H32NO3/h25H/q+1
InChI_3D	1S/C24H31NO3/c1-18-7-9-20(10-8-18)23(26)28-21-13-11-19(12-14-21)22(17-25(2)3)24(27)15-5-4-6-16-24/h7-14,22,27H,4-6,15-17H2,1-3H3/p+1/t22-/m0/s1
AuxInfo	1/1/N:20,21,22,14,15,16,3,4,1,2,5,6,7,8,17,18,23,10,11,9,12,24,13,19,25,26,27,28/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;s9;;s14;s14;s15;s16;s17s18;s10;;;;s11s19s23;s21s22s23;d13;s19;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,-4.0129,0;1.7335,-4.0129,0;-.0015,-3.0077,0;1.7335,-3.0077,0;;0,2.0104,0;.866,-4.5104,0;.866,-2.5,0;0,-1,0;-2.4215,-7.5557,0;-1.4821,-7.8986,0;-2.5999,-6.5717,0;-.7133,-7.251,0;-1.8312,-5.9241,0;-.884,-6.2604,0;0,3.0104,0;2.866,-7.2604,0;3.866,-6.2604,0;1.866,-6.2604,0;.866,-6.2604,0;2.866,-6.2604,0;-.866,-1.5,0;-.7142,-5.2749,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,-4.2635,0;2.1662,-4.2635,0;-.4352,-2.759,0;2.1673,-2.759,0;-2.9215,-7.5572,0;-2.5078,-8.0482,0;-1.7321,-8.3316,0;-1.0987,-8.2196,0;-2.8512,-6.1394,0;-3.0691,-6.7445,0;-.4633,-7.684,0;-.2431,-7.0809,0;-1.5837,-5.4896,0;-2.2155,-5.6042,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.366,-7.2604,0;3.366,-7.2604,0;2.866,-7.7604,0;3.866,-6.7604,0;3.866,-5.7604,0;4.366,-6.2604,0;1.866,-6.7604,0;1.866,-5.7604,0;.866,-6.7604,0;-.245,-5.1021,0;2.866,-5.7604,0;
Duplicates	DB15052_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15052_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15052_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15052_s0_p7.sdf