CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16080_p7 (12813)

Formula C₂₉H₃₂NO₄

MW 458.58

InChIKey DUYNJNWVGIWJRI-IUYZNBNWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

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 4.66

logP 6.179

PSA 63.36

MR 140.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.7695

PM7_Total_Energy_ev -5354.30116

PM7_Electronic_Energy_ev -48830.08524

PM7_Dipole_Debye 30.9801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.123

PM7_LUMO_Energy_ev -3.954

PM7_COSMO_Area_square_ang 478.42

PM7_COSMO_Volue_cubic_ang 563.94

PM7_Electron_Affinity_ev 3.954

PM7_Ionization_Energy_ev 10.123

PM7_Energy_Gap_ev 6.169

PM7_Global_Hardness_ev 3.0845

PM7_Global_Softness_ev 0.3242016534284325

PM7_Chemical_Potential_ev -7.0385

PM7_Electronigativity_ev 7.0385

PM7_Back_Donation_Energy_ev -0.771125

PM7_Electrophilicity_ev 8.030553128545955

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

SMILES c1cc(ccc1C2=C(c3ccc(cc3OC2c4ccc(cc4)OCC[NH+]5CCCCC5)O)C)O

Canonical_SMILES Oc1ccc2c(c1)O[C@H](C(=C2C)c1ccc(cc1)O)c1ccc(cc1)OCC[NH+]1CCCCC1

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/p+1/fC29H32NO4/h30H/q+1

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/p+1/t29-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-6.3627,1.4219,0;-8.0976,1.4185,0;-8.976,5.6712,0;-4.7376,3.5831,0;-5.0423,5.2911,0;-6.3607,.4167,0;-8.0957,.4133,0;-8.9835,6.6718,0;-3.7481,3.7596,0;-4.0527,5.4676,0;-7.2386,6.6851,0;-7.2311,1.9177,0;-8.1096,5.1718,0;-5.3797,4.3497,0;-7.2392,5.6781,0;-7.2272,-.0927,0;-3.4006,4.7027,0;-8.1149,7.1787,0;-7.2346,3.6677,0;-8.1064,4.1704,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.3642,4.1742,0;-8.9714,3.6687,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-6.3655,5.1833,0;-7.2252,-1.0927,0;-8.1225,8.1787,0;-2.4161,4.8783,0;-5.9305,1.6734,0;-8.5308,1.6683,0;-9.4079,5.4194,0;-4.9084,3.1131,0;-5.365,5.673,0;-5.9264,.1689,0;-8.5289,.1637,0;-9.418,6.9192,0;-3.427,3.3762,0;-3.884,5.9383,0;-6.8068,6.9373,0;.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;-6.1919,3.7048,0;-8.7206,3.2362,0;-9.2222,4.1012,0;-9.404,3.4179,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-6.7917,-1.3418,0;-8.5574,8.4254,0;.3221,2.3928,0;

Duplicates DB16080_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p7.sdf

Formula	C₂₉H₃₂NO₄
MW	458.58
InChIKey	DUYNJNWVGIWJRI-IUYZNBNWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
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	4.66
logP	6.179
PSA	63.36
MR	140.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.7695
PM7_Total_Energy_ev	-5354.30116
PM7_Electronic_Energy_ev	-48830.08524
PM7_Dipole_Debye	30.9801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.123
PM7_LUMO_Energy_ev	-3.954
PM7_COSMO_Area_square_ang	478.42
PM7_COSMO_Volue_cubic_ang	563.94
PM7_Electron_Affinity_ev	3.954
PM7_Ionization_Energy_ev	10.123
PM7_Energy_Gap_ev	6.169
PM7_Global_Hardness_ev	3.0845
PM7_Global_Softness_ev	0.3242016534284325
PM7_Chemical_Potential_ev	-7.0385
PM7_Electronigativity_ev	7.0385
PM7_Back_Donation_Energy_ev	-0.771125
PM7_Electrophilicity_ev	8.030553128545955
OPENEYE_Name	(2~{S})-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2~{H}-chromen-7-ol
SMILES	c1cc(ccc1C2=C(c3ccc(cc3OC2c4ccc(cc4)OCC[NH+]5CCCCC5)O)C)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@H](C(=C2C)c1ccc(cc1)O)c1ccc(cc1)OCC[NH+]1CCCCC1
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/p+1/fC29H32NO4/h30H/q+1
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/p+1/t29-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-6.3627,1.4219,0;-8.0976,1.4185,0;-8.976,5.6712,0;-4.7376,3.5831,0;-5.0423,5.2911,0;-6.3607,.4167,0;-8.0957,.4133,0;-8.9835,6.6718,0;-3.7481,3.7596,0;-4.0527,5.4676,0;-7.2386,6.6851,0;-7.2311,1.9177,0;-8.1096,5.1718,0;-5.3797,4.3497,0;-7.2392,5.6781,0;-7.2272,-.0927,0;-3.4006,4.7027,0;-8.1149,7.1787,0;-7.2346,3.6677,0;-8.1064,4.1704,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-6.3642,4.1742,0;-8.9714,3.6687,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-6.3655,5.1833,0;-7.2252,-1.0927,0;-8.1225,8.1787,0;-2.4161,4.8783,0;-5.9305,1.6734,0;-8.5308,1.6683,0;-9.4079,5.4194,0;-4.9084,3.1131,0;-5.365,5.673,0;-5.9264,.1689,0;-8.5289,.1637,0;-9.418,6.9192,0;-3.427,3.3762,0;-3.884,5.9383,0;-6.8068,6.9373,0;.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;-6.1919,3.7048,0;-8.7206,3.2362,0;-9.2222,4.1012,0;-9.404,3.4179,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-6.7917,-1.3418,0;-8.5574,8.4254,0;.3221,2.3928,0;
Duplicates	DB16080_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16080_p7.sdf