CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13310_p7 (11042)

Formula C₃₀H₃₆NO₃

MW 458.62

InChIKey XZEUAXYWNKYKPL-NDQMQEEENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 6.4086

PSA 32.13

MR 141.898

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.56223

PM7_Total_Energy_ev -5235.57844

PM7_Electronic_Energy_ev -50484.08907

PM7_Dipole_Debye 31.81569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev -3.987

PM7_COSMO_Area_square_ang 485.7

PM7_COSMO_Volue_cubic_ang 586.53

PM7_Electron_Affinity_ev 3.987

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 6.2

PM7_Global_Hardness_ev 3.1

PM7_Global_Softness_ev 0.3225806451612903

PM7_Chemical_Potential_ev -7.087

PM7_Electronigativity_ev 7.087

PM7_Back_Donation_Energy_ev -0.775

PM7_Electrophilicity_ev 8.100898225806452

OPENEYE_Name 1-[2-[4-[(3~{R},4~{R})-7-methoxy-2,2-dimethyl-3-phenyl-chroman-4-yl]phenoxy]ethyl]pyrrolidin-1-ium

SMILES c1ccc(cc1)C2C(c3ccc(cc3OC2(C)C)OC)c4ccc(cc4)OCC[NH+]5CCCC5

Canonical_SMILES COc1ccc2c(c1)OC([C@H]([C@@H]2c1ccc(cc1)OCC[NH+]1CCCC1)c1ccccc1)(C)C

InChI 1/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/p+1/fC30H36NO3/h31H/q+1

InChI_3D 1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/p+1/t28-,29+/m1/s1

AuxInfo 1/1/N:26,27,28,1,2,3,19,20,4,5,6,7,9,10,11,8,21,22,29,30,12,13,14,17,18,15,16,23,24,25,31,33,34,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s6d7;d4s5;s8;s12d15;s9d10;s11d12;;s19;s19;s20;s13s15;s14s23;s24;s25;s25;;;s29;s21s22s29;s16s25;s18s28;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;/rC:2.6306,4.8829,0;1.6537,4.669,0;2.9394,5.834,0;.9787,5.4139,0;2.2645,6.5789,0;-.4175,6.4493,0;-2.0688,6.9818,0;-1.706,9.6097,0;-.7261,5.4926,0;-2.3773,6.0251,0;-1.7491,10.6094,0;-.0058,10.6848,0;-1.0904,7.189,0;1.2807,6.3727,0;-.8223,9.1415,0;.0294,9.6784,0;-1.7075,5.2757,0;-.8991,11.1469,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7835,8.1407,0;.1056,7.6695,0;.9574,8.2066,0;2.6682,8.575,0;1.3352,7.2807,0;-.0988,12.6829,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.9202,9.215,0;-.9424,12.146,0;-2.0145,4.3239,0;2.9663,4.5123,0;1.5014,4.1928,0;3.4283,5.9388,0;.4903,5.307,0;2.4189,7.0545,0;.0712,6.555,0;-2.4036,7.3532,0;-2.1287,9.3427,0;-.3896,5.1227,0;-2.8665,5.9216,0;-2.1922,10.8411,0;.4167,10.9522,0;.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;-1.2788,8.2088,0;-.2013,7.2748,0;2.563,9.0638,0;2.7735,8.0862,0;3.157,8.6802,0;1.7981,7.4695,0;.8722,7.0918,0;1.524,6.8177,0;.1697,12.2611,0;-.3673,13.1047,0;.323,12.9514,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates DB13310_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p7.sdf

Formula	C₃₀H₃₆NO₃
MW	458.62
InChIKey	XZEUAXYWNKYKPL-NDQMQEEENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	6.4086
PSA	32.13
MR	141.898
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.56223
PM7_Total_Energy_ev	-5235.57844
PM7_Electronic_Energy_ev	-50484.08907
PM7_Dipole_Debye	31.81569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	-3.987
PM7_COSMO_Area_square_ang	485.7
PM7_COSMO_Volue_cubic_ang	586.53
PM7_Electron_Affinity_ev	3.987
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	6.2
PM7_Global_Hardness_ev	3.1
PM7_Global_Softness_ev	0.3225806451612903
PM7_Chemical_Potential_ev	-7.087
PM7_Electronigativity_ev	7.087
PM7_Back_Donation_Energy_ev	-0.775
PM7_Electrophilicity_ev	8.100898225806452
OPENEYE_Name	1-[2-[4-[(3~{R},4~{R})-7-methoxy-2,2-dimethyl-3-phenyl-chroman-4-yl]phenoxy]ethyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)C2C(c3ccc(cc3OC2(C)C)OC)c4ccc(cc4)OCC[NH+]5CCCC5
Canonical_SMILES	COc1ccc2c(c1)OC([C@H]([C@@H]2c1ccc(cc1)OCC[NH+]1CCCC1)c1ccccc1)(C)C
InChI	1/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/p+1/fC30H36NO3/h31H/q+1
InChI_3D	1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/p+1/t28-,29+/m1/s1
AuxInfo	1/1/N:26,27,28,1,2,3,19,20,4,5,6,7,9,10,11,8,21,22,29,30,12,13,14,17,18,15,16,23,24,25,31,33,34,32/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;s6d7;d4s5;s8;s12d15;s9d10;s11d12;;s19;s19;s20;s13s15;s14s23;s24;s25;s25;;;s29;s21s22s29;s16s25;s18s28;s17s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;/rC:2.6306,4.8829,0;1.6537,4.669,0;2.9394,5.834,0;.9787,5.4139,0;2.2645,6.5789,0;-.4175,6.4493,0;-2.0688,6.9818,0;-1.706,9.6097,0;-.7261,5.4926,0;-2.3773,6.0251,0;-1.7491,10.6094,0;-.0058,10.6848,0;-1.0904,7.189,0;1.2807,6.3727,0;-.8223,9.1415,0;.0294,9.6784,0;-1.7075,5.2757,0;-.8991,11.1469,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.7835,8.1407,0;.1056,7.6695,0;.9574,8.2066,0;2.6682,8.575,0;1.3352,7.2807,0;-.0988,12.6829,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.9202,9.215,0;-.9424,12.146,0;-2.0145,4.3239,0;2.9663,4.5123,0;1.5014,4.1928,0;3.4283,5.9388,0;.4903,5.307,0;2.4189,7.0545,0;.0712,6.555,0;-2.4036,7.3532,0;-2.1287,9.3427,0;-.3896,5.1227,0;-2.8665,5.9216,0;-2.1922,10.8411,0;.4167,10.9522,0;.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;-1.2788,8.2088,0;-.2013,7.2748,0;2.563,9.0638,0;2.7735,8.0862,0;3.157,8.6802,0;1.7981,7.4695,0;.8722,7.0918,0;1.524,6.8177,0;.1697,12.2611,0;-.3673,13.1047,0;.323,12.9514,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	DB13310_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p7.sdf