CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13310_p0 (11041)

Formula C₃₀H₃₅NO₃

MW 457.61

InChIKey XZEUAXYWNKYKPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.07

logP 6.1944

PSA 30.93

MR 140.935

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.7192

PM7_Total_Energy_ev -5228.42547

PM7_Electronic_Energy_ev -50046.52009

PM7_Dipole_Debye 2.49993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev 0.237

PM7_COSMO_Area_square_ang 483.23

PM7_COSMO_Volue_cubic_ang 584.47

PM7_Electron_Affinity_ev -0.237

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -4.182

PM7_Electronigativity_ev 4.182

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 1.9788553971486762

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

SMILES c1ccc(cc1)C2C(c3ccc(cc3OC2(C)C)OC)c4ccc(cc4)OCCN5CCCC5

Canonical_SMILES COc1ccc2c(c1)OC([C@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)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

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/t28-,29+/m1/s1

AuxInfo 1/0/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)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.7089,9.5768,0;.7065,8.5768,0;1.5732,10.0798,0;1.5773,8.0746,0;2.444,9.5777,0;3.1054,5.0518,0;2.2356,6.553,0;6.2461,6.3382,0;2.2357,4.5478,0;1.3659,6.0491,0;7.2323,6.5075,0;6.9372,8.2273,0;3.101,6.0518,0;2.4505,8.5726,0;5.6015,7.1028,0;5.9462,8.0489,0;1.3615,5.0439,0;7.5778,7.4519,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.6152,6.9291,0;3.9665,7.6984,0;4.3113,8.6445,0;4.3095,10.3945,0;3.3264,8.8179,0;9.2026,6.852,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;5.3048,8.8215,0;8.5634,7.621,0;.4962,4.5426,0;.2757,9.8265,0;.2733,8.3271,0;1.5722,10.5798,0;1.5761,7.5746,0;2.8761,9.8292,0;3.5392,4.8031,0;2.2356,7.053,0;6.0745,5.8685,0;2.2379,4.0478,0;.9332,6.2997,0;7.5525,6.1235,0;7.1092,8.6968,0;.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;4.7865,6.4594,0;3.6457,7.3149,0;4.8095,10.3951,0;3.8095,10.394,0;4.309,10.8945,0;3.4131,9.3103,0;3.2398,8.3254,0;2.834,8.9045,0;8.8181,6.5324,0;9.5871,7.1716,0;9.5222,6.4675,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates DB13310_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p0.sdf

Formula	C₃₀H₃₅NO₃
MW	457.61
InChIKey	XZEUAXYWNKYKPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.07
logP	6.1944
PSA	30.93
MR	140.935
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.7192
PM7_Total_Energy_ev	-5228.42547
PM7_Electronic_Energy_ev	-50046.52009
PM7_Dipole_Debye	2.49993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	0.237
PM7_COSMO_Area_square_ang	483.23
PM7_COSMO_Volue_cubic_ang	584.47
PM7_Electron_Affinity_ev	-0.237
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-4.182
PM7_Electronigativity_ev	4.182
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	1.9788553971486762
OPENEYE_Name	1-[2-[4-[(3~{R},4~{R})-7-methoxy-2,2-dimethyl-3-phenyl-chroman-4-yl]phenoxy]ethyl]pyrrolidine
SMILES	c1ccc(cc1)C2C(c3ccc(cc3OC2(C)C)OC)c4ccc(cc4)OCCN5CCCC5
Canonical_SMILES	COc1ccc2c(c1)OC([C@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)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
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/t28-,29+/m1/s1
AuxInfo	1/0/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)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.7089,9.5768,0;.7065,8.5768,0;1.5732,10.0798,0;1.5773,8.0746,0;2.444,9.5777,0;3.1054,5.0518,0;2.2356,6.553,0;6.2461,6.3382,0;2.2357,4.5478,0;1.3659,6.0491,0;7.2323,6.5075,0;6.9372,8.2273,0;3.101,6.0518,0;2.4505,8.5726,0;5.6015,7.1028,0;5.9462,8.0489,0;1.3615,5.0439,0;7.5778,7.4519,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.6152,6.9291,0;3.9665,7.6984,0;4.3113,8.6445,0;4.3095,10.3945,0;3.3264,8.8179,0;9.2026,6.852,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;5.3048,8.8215,0;8.5634,7.621,0;.4962,4.5426,0;.2757,9.8265,0;.2733,8.3271,0;1.5722,10.5798,0;1.5761,7.5746,0;2.8761,9.8292,0;3.5392,4.8031,0;2.2356,7.053,0;6.0745,5.8685,0;2.2379,4.0478,0;.9332,6.2997,0;7.5525,6.1235,0;7.1092,8.6968,0;.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;4.7865,6.4594,0;3.6457,7.3149,0;4.8095,10.3951,0;3.8095,10.394,0;4.309,10.8945,0;3.4131,9.3103,0;3.2398,8.3254,0;2.834,8.9045,0;8.8181,6.5324,0;9.5871,7.1716,0;9.5222,6.4675,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	DB13310_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13310_p0.sdf