CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16123_p7 (12850)

Formula C₂₇H₃₃NO₄

MW 435.56

InChIKey QDDQIPUKAXBMBX-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.84

logP 5.1149

PSA 60.2

MR 132.517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.7353

PM7_Total_Energy_ev -5126.94666

PM7_Electronic_Energy_ev -44128.53352

PM7_Dipole_Debye 17.13289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 478.51

PM7_COSMO_Volue_cubic_ang 549.72

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 2.7414917463953645

OPENEYE_Name 1-[[6-[(2-methoxy-4-propyl-phenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidin-1-ium-3-carboxylate

SMILES c1cc(cc2c1C(=C(CC2)C[NH+]3CC(C3)C(=O)[O-])C)OCc4ccc(cc4OC)CCC

Canonical_SMILES CCCc1ccc(c(c1)OC)COc1ccc2c(c1)CCC(=C2C)C[N@@H+]1C[C@@H](C1)C(=O)O

InChI 1/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)/f/h28H

InChI_3D 1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)/p+1

AuxInfo 1/1/N:22,21,23,27,24,2,3,16,17,4,1,6,5,26,18,19,25,13,9,8,14,10,20,11,7,12,15,28,29,30,31,32/E:(15,16)(29,30)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5d7;s2d6;s3;s4d5;s6d10;s7;d13;;s8;s14s16;;;s15s18s19;s13;;;s9;s10;s14;s22s24;s18s19s26;d15;s15;s12s23;s11s25;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:2.7659,5.7433,0;-.6609,10.7774,0;.201,10.2703,0;2.774,6.7438,0;1.0294,6.758,0;-1.545,9.2844,0;1.8976,5.244,0;1.0299,5.7525,0;-1.5339,10.2895,0;.1899,9.2652,0;1.9057,7.2512,0;-.6832,8.7671,0;1.8911,4.244,0;1.019,3.7448,0;-.0051,-1,0;.1559,5.2609,0;.1514,4.2533,0;.0051,.9999,0;.9999,-.0051,0;;3.4022,3.3613,0;-4.113,11.8219,0;-1.5657,7.2768,0;-2.3936,10.8003,0;1.0518,8.7582,0;1.0139,2.7448,0;-3.2533,11.3111,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;-.6942,7.7672,0;1.9138,8.2512,0;3.1977,5.4912,0;-.6554,11.2774,0;.6364,10.5161,0;3.2087,6.9909,0;.5977,7.0103,0;-1.9815,9.0405,0;-.0109,5.7323,0;-.3371,5.1774,0;-.3406,4.3426,0;-.0224,3.7844,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;3.15,2.9295,0;3.6544,3.793,0;3.8339,3.1091,0;-4.3684,11.3921,0;-3.8576,12.2518,0;-4.5428,12.0773,0;-1.3205,6.841,0;-1.8109,7.7125,0;-2.0015,7.0316,0;-2.649,10.3705,0;-2.1382,11.2302,0;.7983,8.3272,0;1.3054,9.1891,0;1.5139,2.7422,0;.5139,2.7473,0;-2.9979,11.741,0;-3.5087,10.8813,0;1.505,.9922,0;

Duplicates DB16123_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p7.sdf

Formula	C₂₇H₃₃NO₄
MW	435.56
InChIKey	QDDQIPUKAXBMBX-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.84
logP	5.1149
PSA	60.2
MR	132.517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.7353
PM7_Total_Energy_ev	-5126.94666
PM7_Electronic_Energy_ev	-44128.53352
PM7_Dipole_Debye	17.13289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	478.51
PM7_COSMO_Volue_cubic_ang	549.72
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	2.7414917463953645
OPENEYE_Name	1-[[6-[(2-methoxy-4-propyl-phenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidin-1-ium-3-carboxylate
SMILES	c1cc(cc2c1C(=C(CC2)C[NH+]3CC(C3)C(=O)[O-])C)OCc4ccc(cc4OC)CCC
Canonical_SMILES	CCCc1ccc(c(c1)OC)COc1ccc2c(c1)CCC(=C2C)C[N@@H+]1C[C@@H](C1)C(=O)O
InChI	1/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)/f/h28H
InChI_3D	1S/C27H33NO4/c1-4-5-19-6-7-22(26(12-19)31-3)17-32-24-10-11-25-18(2)21(9-8-20(25)13-24)14-28-15-23(16-28)27(29)30/h6-7,10-13,23H,4-5,8-9,14-17H2,1-3H3,(H,29,30)/p+1
AuxInfo	1/1/N:22,21,23,27,24,2,3,16,17,4,1,6,5,26,18,19,25,13,9,8,14,10,20,11,7,12,15,28,29,30,31,32/E:(15,16)(29,30)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5d7;s2d6;s3;s4d5;s6d10;s7;d13;;s8;s14s16;;;s15s18s19;s13;;;s9;s10;s14;s22s24;s18s19s26;d15;s15;s12s23;s11s25;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:2.7659,5.7433,0;-.6609,10.7774,0;.201,10.2703,0;2.774,6.7438,0;1.0294,6.758,0;-1.545,9.2844,0;1.8976,5.244,0;1.0299,5.7525,0;-1.5339,10.2895,0;.1899,9.2652,0;1.9057,7.2512,0;-.6832,8.7671,0;1.8911,4.244,0;1.019,3.7448,0;-.0051,-1,0;.1559,5.2609,0;.1514,4.2533,0;.0051,.9999,0;.9999,-.0051,0;;3.4022,3.3613,0;-4.113,11.8219,0;-1.5657,7.2768,0;-2.3936,10.8003,0;1.0518,8.7582,0;1.0139,2.7448,0;-3.2533,11.3111,0;1.005,.9948,0;-.8737,-1.4956,0;.8584,-1.5044,0;-.6942,7.7672,0;1.9138,8.2512,0;3.1977,5.4912,0;-.6554,11.2774,0;.6364,10.5161,0;3.2087,6.9909,0;.5977,7.0103,0;-1.9815,9.0405,0;-.0109,5.7323,0;-.3371,5.1774,0;-.3406,4.3426,0;-.0224,3.7844,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;3.15,2.9295,0;3.6544,3.793,0;3.8339,3.1091,0;-4.3684,11.3921,0;-3.8576,12.2518,0;-4.5428,12.0773,0;-1.3205,6.841,0;-1.8109,7.7125,0;-2.0015,7.0316,0;-2.649,10.3705,0;-2.1382,11.2302,0;.7983,8.3272,0;1.3054,9.1891,0;1.5139,2.7422,0;.5139,2.7473,0;-2.9979,11.741,0;-3.5087,10.8813,0;1.505,.9922,0;
Duplicates	DB16123_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16123_p7.sdf