CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07567_p0 (7029)

Formula C₂₈H₃₁NO₄

MW 445.56

InChIKey XPVKGTWRXBSJKO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 5.5313

PSA 62.16

MR 133.644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.15569

PM7_Total_Energy_ev -5224.11364

PM7_Electronic_Energy_ev -47439.14942

PM7_Dipole_Debye 2.94873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.07

PM7_COSMO_Area_square_ang 463.51

PM7_COSMO_Volue_cubic_ang 552.28

PM7_Electron_Affinity_ev 0.07

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 2.1960763349800048

OPENEYE_Name (2~{R},3~{R},4~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol

SMILES c1cc(ccc1C2C(c3cc(ccc3OC2c4ccc(cc4)OCCN5CCCC5)O)C)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1[C@@H](Oc2c([C@H]1C)cc(cc2)O)c1ccc(cc1)OCCN1CCCC1

InChI 1/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3

InChI_3D 1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1

AuxInfo 1/0/N:26,19,20,1,2,3,4,6,7,10,8,9,5,21,22,27,28,11,24,12,13,16,18,17,14,15,23,25,29,31,32,33,30/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s11;s5d14;s6d7;s8d9;s10d11;;s19;s19;s20;s12;s14s23;s13s23;s24;;s27;s21s22s27;s15s25;s16;s18;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;/rC:4.5622,9.735,0;6.1932,9.1434,0;3.1054,5.0518,0;2.2356,6.553,0;5.6458,4.4919,0;4.905,10.68,0;6.536,10.0883,0;2.2357,4.5478,0;1.3659,6.0491,0;6.638,4.3273,0;6.9323,6.0383,0;5.2081,8.9715,0;3.101,6.0518,0;5.9474,6.2117,0;5.3024,5.4385,0;5.8936,10.8614,0;1.3615,5.0439,0;7.2812,5.1005,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.6113,7.3264,0;5.6023,7.1518,0;3.9663,6.5531,0;6.5868,7.3273,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;4.3122,5.6051,0;6.2346,11.8015,0;8.267,4.9324,0;.4962,4.5426,0;4.07,9.6469,0;6.5145,8.7602,0;3.5392,4.8031,0;2.2356,7.053,0;5.3261,4.1074,0;4.5821,11.0617,0;7.0286,10.1742,0;2.2379,4.0478,0;.9332,6.2997,0;6.8124,3.8587,0;7.2523,6.4225,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.1778,7.5755,0;5.6018,7.6518,0;3.644,6.9354,0;6.499,7.8196,0;6.6745,6.8351,0;7.079,7.4151,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;5.9128,12.1841,0;8.5862,5.3172,0;

Duplicates DB07567_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p0.sdf

Formula	C₂₈H₃₁NO₄
MW	445.56
InChIKey	XPVKGTWRXBSJKO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	5.5313
PSA	62.16
MR	133.644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.15569
PM7_Total_Energy_ev	-5224.11364
PM7_Electronic_Energy_ev	-47439.14942
PM7_Dipole_Debye	2.94873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.07
PM7_COSMO_Area_square_ang	463.51
PM7_COSMO_Volue_cubic_ang	552.28
PM7_Electron_Affinity_ev	0.07
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	2.1960763349800048
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]chroman-6-ol
SMILES	c1cc(ccc1C2C(c3cc(ccc3OC2c4ccc(cc4)OCCN5CCCC5)O)C)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1[C@@H](Oc2c([C@H]1C)cc(cc2)O)c1ccc(cc1)OCCN1CCCC1
InChI	1/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3
InChI_3D	1S/C28H31NO4/c1-19-25-18-23(31)10-13-26(25)33-28(27(19)20-4-8-22(30)9-5-20)21-6-11-24(12-7-21)32-17-16-29-14-2-3-15-29/h4-13,18-19,27-28,30-31H,2-3,14-17H2,1H3/t19-,27-,28+/m1/s1
AuxInfo	1/0/N:26,19,20,1,2,3,4,6,7,10,8,9,5,21,22,27,28,11,24,12,13,16,18,17,14,15,23,25,29,31,32,33,30/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s11;s5d14;s6d7;s8d9;s10d11;;s19;s19;s20;s12;s14s23;s13s23;s24;;s27;s21s22s27;s15s25;s16;s18;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s31;s32;/rC:4.5622,9.735,0;6.1932,9.1434,0;3.1054,5.0518,0;2.2356,6.553,0;5.6458,4.4919,0;4.905,10.68,0;6.536,10.0883,0;2.2357,4.5478,0;1.3659,6.0491,0;6.638,4.3273,0;6.9323,6.0383,0;5.2081,8.9715,0;3.101,6.0518,0;5.9474,6.2117,0;5.3024,5.4385,0;5.8936,10.8614,0;1.3615,5.0439,0;7.2812,5.1005,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.6113,7.3264,0;5.6023,7.1518,0;3.9663,6.5531,0;6.5868,7.3273,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;4.3122,5.6051,0;6.2346,11.8015,0;8.267,4.9324,0;.4962,4.5426,0;4.07,9.6469,0;6.5145,8.7602,0;3.5392,4.8031,0;2.2356,7.053,0;5.3261,4.1074,0;4.5821,11.0617,0;7.0286,10.1742,0;2.2379,4.0478,0;.9332,6.2997,0;6.8124,3.8587,0;7.2523,6.4225,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.1778,7.5755,0;5.6018,7.6518,0;3.644,6.9354,0;6.499,7.8196,0;6.6745,6.8351,0;7.079,7.4151,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;5.9128,12.1841,0;8.5862,5.3172,0;
Duplicates	DB07567_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p0.sdf