CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05546_p7 (5498)

Formula C₃₁H₃₄ClN₂O₃

MW 518.07

InChIKey PGXYIBJJCLWJST-GLQNZFNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.23

logP 5.8171

PSA 78.16

MR 152.298

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.36786

PM7_Total_Energy_ev -5785.63356

PM7_Electronic_Energy_ev -61843.70119

PM7_Dipole_Debye 16.25819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.44

PM7_LUMO_Energy_ev -3.218

PM7_COSMO_Area_square_ang 471.19

PM7_COSMO_Volue_cubic_ang 638.91

PM7_Electron_Affinity_ev 3.218

PM7_Ionization_Energy_ev 11.44

PM7_Energy_Gap_ev 8.222

PM7_Global_Hardness_ev 4.111

PM7_Global_Softness_ev 0.24324981756263683

PM7_Chemical_Potential_ev -7.329

PM7_Electronigativity_ev 7.329

PM7_Back_Donation_Energy_ev -1.02775

PM7_Electrophilicity_ev 6.532989661882754

OPENEYE_Name 3-[[(1~{R})-1-(3-benzyl-7-chloro-4-oxo-chromen-2-yl)-2-methyl-propyl]-(4-methylbenzoyl)amino]propylammonium

SMILES c1ccc(cc1)Cc2c(=O)c3ccc(cc3oc2C(C(C)C)N(C(=O)c4ccc(cc4)C)CCC[NH3+])Cl

Canonical_SMILES [NH3+]CCCN([C@@H](c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1)C(C)C)C(=O)c1ccc(cc1)C

InChI 1/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/p+1/fC31H34ClN2O3/h33H/q+1

InChI_3D 1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/p+1/t28-/m1/s1

AuxInfo 1/1/N:24,25,23,1,2,3,27,7,8,9,10,5,6,11,4,28,29,26,12,31,15,16,14,18,13,20,17,30,19,21,22,37,32,33,34,35,36/E:(1,2)(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d5;s6;d4;;s4;s5d6;s9d10;d7s8;s12d13;s11d12;s13;s19;d20;s14;s15;;;s16s20;;s27;s27;s21;s24s25s30;s28;s22s29s30;d19;d22;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;/rC:6.9438,-2.0181,0;6.0779,-2.5183,0;6.9494,-1.0181,0;.868,-.4978,0;1.6255,4.2614,0;3.1301,5.1254,0;5.2087,-2.0134,0;6.0802,-.5131,0;1.1249,5.1331,0;2.6295,5.9971,0;;.868,1.5138,0;1.736,-.0012,0;2.6255,4.262,0;1.6244,6.0054,0;5.2055,-1.0082,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.497,2.7444,0;1.1264,6.8726,0;6.3601,1.5056,0;6.7294,2.8708,0;4.3408,-.5059,0;5.501,4.4718,0;6.0031,5.3366,0;4.999,3.6069,0;4.995,1.8749,0;5.8622,2.3728,0;6.5051,6.2015,0;4.497,2.7421,0;2.5999,-1.5032,0;2.995,1.8795,0;2.6052,1.5109,0;-.8675,1.5031,0;7.3762,-2.2692,0;6.0773,-3.0183,0;7.3835,-.7699,0;.8677,-.9978,0;1.3751,3.8286,0;3.6301,5.1235,0;4.7758,-2.2635,0;6.083,-.0131,0;.6249,5.1328,0;2.8818,6.4288,0;-.4327,-.2506,0;.8678,2.0138,0;.6928,6.6236,0;1.56,7.1215,0;.8774,7.3062,0;6.7937,1.7546,0;5.9266,1.2567,0;6.6091,1.0721,0;6.9784,2.4372,0;6.4804,3.3044,0;7.163,3.1198,0;4.0896,-.9383,0;4.5919,-.0736,0;5.9335,4.2208,0;5.0686,4.7228,0;6.4355,5.0856,0;5.5706,5.5876,0;5.4315,3.3559,0;4.5666,3.8579,0;5.244,1.4413,0;5.6132,2.8064,0;6.9375,5.9505,0;6.0727,6.4525,0;6.7561,6.6339,0;

Duplicates DB05546_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05546_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05546_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05546_p7.sdf

Formula	C₃₁H₃₄ClN₂O₃
MW	518.07
InChIKey	PGXYIBJJCLWJST-GLQNZFNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.23
logP	5.8171
PSA	78.16
MR	152.298
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.36786
PM7_Total_Energy_ev	-5785.63356
PM7_Electronic_Energy_ev	-61843.70119
PM7_Dipole_Debye	16.25819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.44
PM7_LUMO_Energy_ev	-3.218
PM7_COSMO_Area_square_ang	471.19
PM7_COSMO_Volue_cubic_ang	638.91
PM7_Electron_Affinity_ev	3.218
PM7_Ionization_Energy_ev	11.44
PM7_Energy_Gap_ev	8.222
PM7_Global_Hardness_ev	4.111
PM7_Global_Softness_ev	0.24324981756263683
PM7_Chemical_Potential_ev	-7.329
PM7_Electronigativity_ev	7.329
PM7_Back_Donation_Energy_ev	-1.02775
PM7_Electrophilicity_ev	6.532989661882754
OPENEYE_Name	3-[[(1~{R})-1-(3-benzyl-7-chloro-4-oxo-chromen-2-yl)-2-methyl-propyl]-(4-methylbenzoyl)amino]propylammonium
SMILES	c1ccc(cc1)Cc2c(=O)c3ccc(cc3oc2C(C(C)C)N(C(=O)c4ccc(cc4)C)CCC[NH3+])Cl
Canonical_SMILES	[NH3+]CCCN([C@@H](c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1)C(C)C)C(=O)c1ccc(cc1)C
InChI	1/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/p+1/fC31H34ClN2O3/h33H/q+1
InChI_3D	1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/p+1/t28-/m1/s1
AuxInfo	1/1/N:24,25,23,1,2,3,27,7,8,9,10,5,6,11,4,28,29,26,12,31,15,16,14,18,13,20,17,30,19,21,22,37,32,33,34,35,36/E:(1,2)(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d5;s6;d4;;s4;s5d6;s9d10;d7s8;s12d13;s11d12;s13;s19;d20;s14;s15;;;s16s20;;s27;s27;s21;s24s25s30;s28;s22s29s30;d19;d22;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s32;s32;/rC:6.9438,-2.0181,0;6.0779,-2.5183,0;6.9494,-1.0181,0;.868,-.4978,0;1.6255,4.2614,0;3.1301,5.1254,0;5.2087,-2.0134,0;6.0802,-.5131,0;1.1249,5.1331,0;2.6295,5.9971,0;;.868,1.5138,0;1.736,-.0012,0;2.6255,4.262,0;1.6244,6.0054,0;5.2055,-1.0082,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;3.497,2.7444,0;1.1264,6.8726,0;6.3601,1.5056,0;6.7294,2.8708,0;4.3408,-.5059,0;5.501,4.4718,0;6.0031,5.3366,0;4.999,3.6069,0;4.995,1.8749,0;5.8622,2.3728,0;6.5051,6.2015,0;4.497,2.7421,0;2.5999,-1.5032,0;2.995,1.8795,0;2.6052,1.5109,0;-.8675,1.5031,0;7.3762,-2.2692,0;6.0773,-3.0183,0;7.3835,-.7699,0;.8677,-.9978,0;1.3751,3.8286,0;3.6301,5.1235,0;4.7758,-2.2635,0;6.083,-.0131,0;.6249,5.1328,0;2.8818,6.4288,0;-.4327,-.2506,0;.8678,2.0138,0;.6928,6.6236,0;1.56,7.1215,0;.8774,7.3062,0;6.7937,1.7546,0;5.9266,1.2567,0;6.6091,1.0721,0;6.9784,2.4372,0;6.4804,3.3044,0;7.163,3.1198,0;4.0896,-.9383,0;4.5919,-.0736,0;5.9335,4.2208,0;5.0686,4.7228,0;6.4355,5.0856,0;5.5706,5.5876,0;5.4315,3.3559,0;4.5666,3.8579,0;5.244,1.4413,0;5.6132,2.8064,0;6.9375,5.9505,0;6.0727,6.4525,0;6.7561,6.6339,0;
Duplicates	DB05546_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05546_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05546_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05546_p7.sdf