CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16080_p0 (12812)

Formula C₂₉H₃₁NO₄

MW 457.57

InChIKey DUYNJNWVGIWJRI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

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 4.66

logP 5.9648

PSA 62.16

MR 139.561

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.20182

PM7_Total_Energy_ev -5347.04919

PM7_Electronic_Energy_ev -48423.25459

PM7_Dipole_Debye 3.95469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.575

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 476.46

PM7_COSMO_Volue_cubic_ang 561.63

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 8.575

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.3533962019983146

OPENEYE_Name (2~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2~{H}-chromen-7-ol

SMILES c1cc(ccc1C2=C(c3ccc(cc3OC2c4ccc(cc4)OCCN5CCCCC5)O)C)O

Canonical_SMILES Oc1ccc2c(c1)O[C@H](C(=C2C)c1ccc(cc1)O)c1ccc(cc1)OCCN1CCCCC1

InChI 1/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3

InChI_3D 1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1

AuxInfo 1/0/N:27,21,22,23,1,2,4,5,6,7,8,9,10,3,24,25,28,29,11,20,12,14,16,18,17,13,15,19,26,30,32,33,34,31/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s4d5;s11d13;s6d7;s9d10;s8d11;s12;s13d19;;s21;s21;s22;s23;s14s19;s20;;s28;s24s25s28;s15s26;s16;s18;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;/rC:-.8994,9.2556,0;-2.0146,10.5847,0;-5.8329,8.5164,0;-1.5052,6.6204,0;-3.0077,5.7529,0;-.1293,9.9017,0;-1.2446,11.2308,0;-6.603,7.8775,0;-1.0026,5.7499,0;-2.5051,4.8824,0;-5.4889,6.5344,0;-1.8381,9.6003,0;-4.8927,8.1755,0;-2.5052,6.6175,0;-4.7192,7.1837,0;-.298,10.8926,0;-1.5,4.8764,0;-6.431,6.8866,0;-3.1787,8.4755,0;-4.1248,8.8183,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0052,7.4835,0;-4.2985,9.8031,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-3.7778,6.8343,0;.468,11.5354,0;-7.2007,6.2482,0;-1,4.0104,0;-.8133,8.763,0;-2.4847,10.755,0;-5.9186,9.009,0;-1.2558,7.0538,0;-3.5077,5.7536,0;.34,9.7293,0;-1.3328,11.7229,0;-7.0721,8.0504,0;-.5026,5.7513,0;-2.7564,4.4501,0;-5.4036,6.0417,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.5352,7.6542,0;-3.8061,9.89,0;-4.7909,9.7163,0;-4.3853,10.2955,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;.5,4.0104,0;.9379,11.3643,0;-7.6695,6.4218,0;

Duplicates DB16080_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p0.sdf

Formula	C₂₉H₃₁NO₄
MW	457.57
InChIKey	DUYNJNWVGIWJRI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
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	4.66
logP	5.9648
PSA	62.16
MR	139.561
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.20182
PM7_Total_Energy_ev	-5347.04919
PM7_Electronic_Energy_ev	-48423.25459
PM7_Dipole_Debye	3.95469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.575
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	476.46
PM7_COSMO_Volue_cubic_ang	561.63
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	8.575
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.3533962019983146
OPENEYE_Name	(2~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2~{H}-chromen-7-ol
SMILES	c1cc(ccc1C2=C(c3ccc(cc3OC2c4ccc(cc4)OCCN5CCCCC5)O)C)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@H](C(=C2C)c1ccc(cc1)O)c1ccc(cc1)OCCN1CCCCC1
InChI	1/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3
InChI_3D	1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1
AuxInfo	1/0/N:27,21,22,23,1,2,4,5,6,7,8,9,10,3,24,25,28,29,11,20,12,14,16,18,17,13,15,19,26,30,32,33,34,31/E:(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;d4;s5;;s1d2;s3;s4d5;s11d13;s6d7;s9d10;s8d11;s12;s13d19;;s21;s21;s22;s23;s14s19;s20;;s28;s24s25s28;s15s26;s16;s18;s17s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s29;s29;s32;s33;/rC:-.8994,9.2556,0;-2.0146,10.5847,0;-5.8329,8.5164,0;-1.5052,6.6204,0;-3.0077,5.7529,0;-.1293,9.9017,0;-1.2446,11.2308,0;-6.603,7.8775,0;-1.0026,5.7499,0;-2.5051,4.8824,0;-5.4889,6.5344,0;-1.8381,9.6003,0;-4.8927,8.1755,0;-2.5052,6.6175,0;-4.7192,7.1837,0;-.298,10.8926,0;-1.5,4.8764,0;-6.431,6.8866,0;-3.1787,8.4755,0;-4.1248,8.8183,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0052,7.4835,0;-4.2985,9.8031,0;0,3.0104,0;0,4.0104,0;0,2.0104,0;-3.7778,6.8343,0;.468,11.5354,0;-7.2007,6.2482,0;-1,4.0104,0;-.8133,8.763,0;-2.4847,10.755,0;-5.9186,9.009,0;-1.2558,7.0538,0;-3.5077,5.7536,0;.34,9.7293,0;-1.3328,11.7229,0;-7.0721,8.0504,0;-.5026,5.7513,0;-2.7564,4.4501,0;-5.4036,6.0417,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.5352,7.6542,0;-3.8061,9.89,0;-4.7909,9.7163,0;-4.3853,10.2955,0;.5,3.0104,0;-.5,3.0104,0;0,4.5104,0;.5,4.0104,0;.9379,11.3643,0;-7.6695,6.4218,0;
Duplicates	DB16080_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p0.sdf