CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186306_p7 (100851)

Formula C₃₁H₃₄NO₂

MW 452.62

InChIKey LSRSTEGFQPNESQ-DQMLETMCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.56

logP 7.6624

PSA 26.81

MR 145.512

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.09301

PM7_Total_Energy_ev -5035.91514

PM7_Electronic_Energy_ev -46986.42375

PM7_Dipole_Debye 32.99808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.955

PM7_LUMO_Energy_ev -3.994

PM7_COSMO_Area_square_ang 492.79

PM7_COSMO_Volue_cubic_ang 571.03

PM7_Electron_Affinity_ev 3.994

PM7_Ionization_Energy_ev 9.955

PM7_Energy_Gap_ev 5.961

PM7_Global_Hardness_ev 2.9805

PM7_Global_Softness_ev 0.33551417547391377

PM7_Chemical_Potential_ev -6.9745

PM7_Electronigativity_ev 6.9745

PM7_Back_Donation_Energy_ev -0.745125

PM7_Electrophilicity_ev 8.160317102835094

OPENEYE_Name 1-[2-[4-(2-phenyl-6,7,8,9-tetrahydro-5~{H}-cyclohepta[f]benzofuran-3-yl)phenoxy]ethyl]pyrrolidin-1-ium

SMILES c1ccc(cc1)c2c(c3cc4c(cc3o2)CCCCC4)c5ccc(cc5)OCC[NH+]6CCCC6

Canonical_SMILES c1ccc(cc1)c1oc2c(c1c1ccc(cc1)OCC[NH+]1CCCC1)cc1c(c2)CCCCC1

InChI 1/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2/p+1/fC31H34NO2/h32H/q+1

InChI_3D 1S/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2/p+1

AuxInfo 1/1/N:1,25,2,3,23,24,26,27,4,5,21,22,6,7,8,9,28,29,30,31,10,11,13,14,16,17,19,12,18,15,20,32,34,33/E:(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s6d7;d4s5;s12s13;s10;s11d16;d11s12;s8d9;s14d15;s16;s17;s21;s22;s23s24;;s26;s26;s27;;s30;s28s29s30;s18s20;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:2.8411,7.4033,0;1.9297,6.9918,0;2.9463,8.3978,0;1.1151,7.5808,0;2.1317,8.9867,0;-.4175,6.4493,0;-2.0688,6.9818,0;-.7261,5.4926,0;-2.3773,6.0251,0;-2.1443,9.7687,0;-.9682,11.4002,0;-1.1456,9.6663,0;-1.0904,7.189,0;1.212,8.5813,0;-.5533,8.8545,0;-2.5545,10.6808,0;-1.9708,11.4977,0;-.5569,10.4805,0;-1.7075,5.2757,0;.4016,9.1672,0;-3.5641,10.6239,0;-2.2499,12.4696,0;-4.2383,11.3723,0;-3.1836,12.8562,0;-4.0661,12.3649,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.3994,10.1719,0;-2.0145,4.3239,0;3.2463,7.1103,0;1.8792,6.4943,0;3.4029,8.6015,0;.6594,7.375,0;2.1843,9.484,0;.0712,6.555,0;-2.4036,7.3532,0;-.3896,5.1227,0;-2.8665,5.9216,0;-2.4369,9.3633,0;-.6762,11.8061,0;-3.425,10.1436,0;-4.0011,10.3809,0;-2.1661,12.9626,0;-1.7507,12.4974,0;-4.527,10.9641,0;-4.7,11.5641,0;-3.5175,13.2283,0;-2.8947,13.2643,0;-4.5654,12.3375,0;-4.205,12.8452,0;.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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;

Duplicates ChEBI186306_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p7.sdf

Formula	C₃₁H₃₄NO₂
MW	452.62
InChIKey	LSRSTEGFQPNESQ-DQMLETMCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.56
logP	7.6624
PSA	26.81
MR	145.512
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.09301
PM7_Total_Energy_ev	-5035.91514
PM7_Electronic_Energy_ev	-46986.42375
PM7_Dipole_Debye	32.99808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.955
PM7_LUMO_Energy_ev	-3.994
PM7_COSMO_Area_square_ang	492.79
PM7_COSMO_Volue_cubic_ang	571.03
PM7_Electron_Affinity_ev	3.994
PM7_Ionization_Energy_ev	9.955
PM7_Energy_Gap_ev	5.961
PM7_Global_Hardness_ev	2.9805
PM7_Global_Softness_ev	0.33551417547391377
PM7_Chemical_Potential_ev	-6.9745
PM7_Electronigativity_ev	6.9745
PM7_Back_Donation_Energy_ev	-0.745125
PM7_Electrophilicity_ev	8.160317102835094
OPENEYE_Name	1-[2-[4-(2-phenyl-6,7,8,9-tetrahydro-5~{H}-cyclohepta[f]benzofuran-3-yl)phenoxy]ethyl]pyrrolidin-1-ium
SMILES	c1ccc(cc1)c2c(c3cc4c(cc3o2)CCCCC4)c5ccc(cc5)OCC[NH+]6CCCC6
Canonical_SMILES	c1ccc(cc1)c1oc2c(c1c1ccc(cc1)OCC[NH+]1CCCC1)cc1c(c2)CCCCC1
InChI	1/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2/p+1/fC31H34NO2/h32H/q+1
InChI_3D	1S/C31H33NO2/c1-3-9-24(10-4-1)31-30(28-21-25-11-5-2-6-12-26(25)22-29(28)34-31)23-13-15-27(16-14-23)33-20-19-32-17-7-8-18-32/h1,3-4,9-10,13-16,21-22H,2,5-8,11-12,17-20H2/p+1
AuxInfo	1/1/N:1,25,2,3,23,24,26,27,4,5,21,22,6,7,8,9,28,29,30,31,10,11,13,14,16,17,19,12,18,15,20,32,34,33/E:(3,4)(7,8)(9,10)(13,14)(15,16)(17,18)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s6d7;d4s5;s12s13;s10;s11d16;d11s12;s8d9;s14d15;s16;s17;s21;s22;s23s24;;s26;s26;s27;;s30;s28s29s30;s18s20;s19s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;/rC:2.8411,7.4033,0;1.9297,6.9918,0;2.9463,8.3978,0;1.1151,7.5808,0;2.1317,8.9867,0;-.4175,6.4493,0;-2.0688,6.9818,0;-.7261,5.4926,0;-2.3773,6.0251,0;-2.1443,9.7687,0;-.9682,11.4002,0;-1.1456,9.6663,0;-1.0904,7.189,0;1.212,8.5813,0;-.5533,8.8545,0;-2.5545,10.6808,0;-1.9708,11.4977,0;-.5569,10.4805,0;-1.7075,5.2757,0;.4016,9.1672,0;-3.5641,10.6239,0;-2.2499,12.4696,0;-4.2383,11.3723,0;-3.1836,12.8562,0;-4.0661,12.3649,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;-1.3437,3.5823,0;.5008,1.5426,0;.3994,10.1719,0;-2.0145,4.3239,0;3.2463,7.1103,0;1.8792,6.4943,0;3.4029,8.6015,0;.6594,7.375,0;2.1843,9.484,0;.0712,6.555,0;-2.4036,7.3532,0;-.3896,5.1227,0;-2.8665,5.9216,0;-2.4369,9.3633,0;-.6762,11.8061,0;-3.425,10.1436,0;-4.0011,10.3809,0;-2.1661,12.9626,0;-1.7507,12.4974,0;-4.527,10.9641,0;-4.7,11.5641,0;-3.5175,13.2283,0;-2.8947,13.2643,0;-4.5654,12.3375,0;-4.205,12.8452,0;.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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.7146,3.2469,0;-.9729,3.9176,0;.835,1.9145,0;
Duplicates	ChEBI186306_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186306_p7.sdf