CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07567_p7 (7030)

Formula C₂₈H₃₂NO₄

MW 446.57

InChIKey XPVKGTWRXBSJKO-WRDRWGJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 5.7455

PSA 63.36

MR 134.607

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.1101

PM7_Total_Energy_ev -5231.26027

PM7_Electronic_Energy_ev -48017.95784

PM7_Dipole_Debye 30.4389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev -4.005

PM7_COSMO_Area_square_ang 465.21

PM7_COSMO_Volue_cubic_ang 557.2

PM7_Electron_Affinity_ev 4.005

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 6.02

PM7_Global_Hardness_ev 3.01

PM7_Global_Softness_ev 0.33222591362126247

PM7_Chemical_Potential_ev -7.015

PM7_Electronigativity_ev 7.015

PM7_Back_Donation_Energy_ev -0.7525

PM7_Electrophilicity_ev 8.174455980066446

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

SMILES c1cc(ccc1C2C(c3cc(ccc3OC2c4ccc(cc4)OCC[NH+]5CCCC5)O)C)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1[C@@H](Oc2c([C@H]1C)cc(cc2)O)c1ccc(cc1)OCC[NH+]1CCCC1

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/p+1/fC28H32NO4/h29H/q+1

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/p+1/t19-,27-,28+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-2.3763,9.2534,0;-2.7415,10.9496,0;-.1873,7.163,0;-1.8385,7.6956,0;2.3046,9.162,0;-3.359,9.0419,0;-3.7242,10.738,0;-.4958,6.2064,0;-2.1471,6.7389,0;3.1517,9.7042,0;2.2246,11.1721,0;-2.0726,10.2062,0;-.8602,7.9028,0;1.3771,10.6413,0;1.4157,9.6352,0;-4.0379,9.7831,0;-1.4773,5.9895,0;3.1117,10.7091,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3618,10.5746,0;.4912,11.1085,0;-.323,9.5683,0;-.6819,12.4071,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.5686,9.0959,0;-5.0155,9.5726,0;3.9564,11.2444,0;-2.0145,4.3239,0;-2.0402,8.8832,0;-2.5876,11.4253,0;.3014,7.2688,0;-2.1734,8.0669,0;2.3246,8.6624,0;-3.5108,8.5655,0;-4.0586,11.1097,0;-.1594,5.8365,0;-2.6362,6.6354,0;3.595,9.473,0;2.205,11.6717,0;.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;-.5499,11.0379,0;.798,11.5033,0;-.8184,9.6365,0;-1.053,12.0719,0;-.3109,12.7422,0;-1.0171,12.7781,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;-5.1688,9.0966,0;3.9358,11.744,0;.835,1.9145,0;

Duplicates DB07567_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p7.sdf

Formula	C₂₈H₃₂NO₄
MW	446.57
InChIKey	XPVKGTWRXBSJKO-WRDRWGJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	5.7455
PSA	63.36
MR	134.607
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.1101
PM7_Total_Energy_ev	-5231.26027
PM7_Electronic_Energy_ev	-48017.95784
PM7_Dipole_Debye	30.4389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	-4.005
PM7_COSMO_Area_square_ang	465.21
PM7_COSMO_Volue_cubic_ang	557.2
PM7_Electron_Affinity_ev	4.005
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	6.02
PM7_Global_Hardness_ev	3.01
PM7_Global_Softness_ev	0.33222591362126247
PM7_Chemical_Potential_ev	-7.015
PM7_Electronigativity_ev	7.015
PM7_Back_Donation_Energy_ev	-0.7525
PM7_Electrophilicity_ev	8.174455980066446
OPENEYE_Name	(2~{R},3~{R},4~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]chroman-6-ol
SMILES	c1cc(ccc1C2C(c3cc(ccc3OC2c4ccc(cc4)OCC[NH+]5CCCC5)O)C)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1[C@@H](Oc2c([C@H]1C)cc(cc2)O)c1ccc(cc1)OCC[NH+]1CCCC1
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/p+1/fC28H32NO4/h29H/q+1
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/p+1/t19-,27-,28+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-2.3763,9.2534,0;-2.7415,10.9496,0;-.1873,7.163,0;-1.8385,7.6956,0;2.3046,9.162,0;-3.359,9.0419,0;-3.7242,10.738,0;-.4958,6.2064,0;-2.1471,6.7389,0;3.1517,9.7042,0;2.2246,11.1721,0;-2.0726,10.2062,0;-.8602,7.9028,0;1.3771,10.6413,0;1.4157,9.6352,0;-4.0379,9.7831,0;-1.4773,5.9895,0;3.1117,10.7091,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.3618,10.5746,0;.4912,11.1085,0;-.323,9.5683,0;-.6819,12.4071,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.5686,9.0959,0;-5.0155,9.5726,0;3.9564,11.2444,0;-2.0145,4.3239,0;-2.0402,8.8832,0;-2.5876,11.4253,0;.3014,7.2688,0;-2.1734,8.0669,0;2.3246,8.6624,0;-3.5108,8.5655,0;-4.0586,11.1097,0;-.1594,5.8365,0;-2.6362,6.6354,0;3.595,9.473,0;2.205,11.6717,0;.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;-.5499,11.0379,0;.798,11.5033,0;-.8184,9.6365,0;-1.053,12.0719,0;-.3109,12.7422,0;-1.0171,12.7781,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;-5.1688,9.0966,0;3.9358,11.744,0;.835,1.9145,0;
Duplicates	DB07567_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07567_p7.sdf