CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31482_m1_s0_p0 (9465)

Formula C₂₅H₂₉NO₂

MW 375.51

InChIKey OEHKWMHRFWWMQK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 4.8465

PSA 32.7

MR 114.367

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.63695

PM7_Total_Energy_ev -4237.48612

PM7_Electronic_Energy_ev -37900.17482

PM7_Dipole_Debye 3.36208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.424

PM7_LUMO_Energy_ev 0.008

PM7_COSMO_Area_square_ang 404.02

PM7_COSMO_Volue_cubic_ang 503.73

PM7_Electron_Affinity_ev -0.008

PM7_Ionization_Energy_ev 8.424

PM7_Energy_Gap_ev 8.432

PM7_Global_Hardness_ev 4.216

PM7_Global_Softness_ev 0.23719165085388993

PM7_Chemical_Potential_ev -4.208

PM7_Electronigativity_ev 4.208

PM7_Back_Donation_Energy_ev -1.054

PM7_Electrophilicity_ev 2.1000075901328272

OPENEYE_Name (1~{R},2~{R})-2-[2-benzhydryloxyethyl(methyl)amino]-1-phenyl-propan-1-ol

SMILES c1ccc(cc1)C(c2ccccc2)OCCN(C)C(C)C(c3ccccc3)O

Canonical_SMILES C[C@H]([C@@H](c1ccccc1)O)N(CCOC(c1ccccc1)c1ccccc1)C

InChI 1/C25H29NO2/c1-20(24(27)21-12-6-3-7-13-21)26(2)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-25,27H,18-19H2,1-2H3

InChI_3D 1S/C25H29NO2/c1-20(24(27)21-12-6-3-7-13-21)26(2)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-25,27H,18-19H2,1-2H3/t20-,24+/m1/s1

AuxInfo 1/0/N:19,20,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,21,22,25,18,16,17,24,23,26,27,28/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(22,23)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s21;s16s17;s18;s19s24;s20s21s25;s24;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;/rC:;0,6.0208,0;-7.9731,1.8712,0;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-7.976,2.8713,0;-7.1085,1.3687,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;-7.1055,3.3739,0;-6.238,1.8713,0;0,2.0104,0;0,4.0104,0;-6.2321,2.8764,0;-3.634,4.3764,0;-4.5,2.1444,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-5.366,3.3764,0;-4.5,3.8764,0;-4,3.0104,0;-5.866,4.2424,0;-1,3.0104,0;0,-.5,0;0,6.5208,0;-8.4061,1.6212,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-8.4094,3.1206,0;-7.1092,.8687,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-7.107,3.8738,0;-5.8057,1.62,0;-3.884,4.8094,0;-3.384,3.9434,0;-3.201,4.6264,0;-4.933,2.3944,0;-4.067,1.8944,0;-4.75,1.7114,0;-3,2.5104,0;-3,3.5104,0;-2,3.5104,0;-2,2.5104,0;.5,3.0104,0;-5.116,2.9434,0;-4.75,4.3094,0;-5.616,4.6755,0;

Duplicates ChEBI31482_m1_s0_p0;ChEBI177486_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p0.sdf

Formula	C₂₅H₂₉NO₂
MW	375.51
InChIKey	OEHKWMHRFWWMQK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	4.8465
PSA	32.7
MR	114.367
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.63695
PM7_Total_Energy_ev	-4237.48612
PM7_Electronic_Energy_ev	-37900.17482
PM7_Dipole_Debye	3.36208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.424
PM7_LUMO_Energy_ev	0.008
PM7_COSMO_Area_square_ang	404.02
PM7_COSMO_Volue_cubic_ang	503.73
PM7_Electron_Affinity_ev	-0.008
PM7_Ionization_Energy_ev	8.424
PM7_Energy_Gap_ev	8.432
PM7_Global_Hardness_ev	4.216
PM7_Global_Softness_ev	0.23719165085388993
PM7_Chemical_Potential_ev	-4.208
PM7_Electronigativity_ev	4.208
PM7_Back_Donation_Energy_ev	-1.054
PM7_Electrophilicity_ev	2.1000075901328272
OPENEYE_Name	(1~{R},2~{R})-2-[2-benzhydryloxyethyl(methyl)amino]-1-phenyl-propan-1-ol
SMILES	c1ccc(cc1)C(c2ccccc2)OCCN(C)C(C)C(c3ccccc3)O
Canonical_SMILES	C[C@H]([C@@H](c1ccccc1)O)N(CCOC(c1ccccc1)c1ccccc1)C
InChI	1/C25H29NO2/c1-20(24(27)21-12-6-3-7-13-21)26(2)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-25,27H,18-19H2,1-2H3
InChI_3D	1S/C25H29NO2/c1-20(24(27)21-12-6-3-7-13-21)26(2)18-19-28-25(22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20,24-25,27H,18-19H2,1-2H3/t20-,24+/m1/s1
AuxInfo	1/0/N:19,20,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,21,22,25,18,16,17,24,23,26,27,28/E:(4,5)(6,7)(8,9,10,11)(12,13)(14,15,16,17)(22,23)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;s21;s16s17;s18;s19s24;s20s21s25;s24;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;/rC:;0,6.0208,0;-7.9731,1.8712,0;-.8675,.4975,0;.8675,.4975,0;.8675,5.5233,0;-.8675,5.5233,0;-7.976,2.8713,0;-7.1085,1.3687,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5181,0;-.8675,4.5181,0;-7.1055,3.3739,0;-6.238,1.8713,0;0,2.0104,0;0,4.0104,0;-6.2321,2.8764,0;-3.634,4.3764,0;-4.5,2.1444,0;-3,3.0104,0;-2,3.0104,0;0,3.0104,0;-5.366,3.3764,0;-4.5,3.8764,0;-4,3.0104,0;-5.866,4.2424,0;-1,3.0104,0;0,-.5,0;0,6.5208,0;-8.4061,1.6212,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,5.7739,0;-1.3002,5.7739,0;-8.4094,3.1206,0;-7.1092,.8687,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,4.2694,0;-1.3012,4.2694,0;-7.107,3.8738,0;-5.8057,1.62,0;-3.884,4.8094,0;-3.384,3.9434,0;-3.201,4.6264,0;-4.933,2.3944,0;-4.067,1.8944,0;-4.75,1.7114,0;-3,2.5104,0;-3,3.5104,0;-2,3.5104,0;-2,2.5104,0;.5,3.0104,0;-5.116,2.9434,0;-4.75,4.3094,0;-5.616,4.6755,0;
Duplicates	ChEBI31482_m1_s0_p0;ChEBI177486_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31482_m1_s0_p0.sdf