CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05104_p7 (5342)

Formula C₂₇H₃₁N₂O₂

MW 415.55

InChIKey JHLHNYVMZCADTC-NPGPXZENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.2369

PSA 44.98

MR 128.756

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.75672

PM7_Total_Energy_ev -4690.87587

PM7_Electronic_Energy_ev -45659.82203

PM7_Dipole_Debye 9.76248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.696

PM7_LUMO_Energy_ev -2.993

PM7_COSMO_Area_square_ang 424.83

PM7_COSMO_Volue_cubic_ang 543.24

PM7_Electron_Affinity_ev 2.993

PM7_Ionization_Energy_ev 11.696

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -7.3445

PM7_Electronigativity_ev 7.3445

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 6.19805587153855

OPENEYE_Name ~{N}-[(1~{S})-2-[(1~{S},3~{S})-3-hydroxypyrrolidin-1-ium-1-yl]-1-phenyl-ethyl]-~{N}-methyl-2,2-diphenyl-acetamide

SMILES c1ccc(cc1)C(c2ccccc2)C(=O)N(C)C(c3ccccc3)C[NH+]4CCC(C4)O

Canonical_SMILES O[C@H]1CC[N@H+](C1)C[C@@H](N(C(=O)C(c1ccccc1)c1ccccc1)C)c1ccccc1

InChI 1/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/p+1/fC27H31N2O2/h29H/q+1

InChI_3D 1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/p+1/t24-,25+/m0/s1

AuxInfo 1/1/N:24,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,20,21,22,25,18,16,17,23,27,26,19,29,28,31,30/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;;s20s22;;;s16s17s19;s18s25;s21s22s25;s19s24s27;d19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s27;s31;s28;/rC:-6.5679,.0255,0;-6.3011,5.3368,0;1.4453,6.1045,0;-5.617,-.2842,0;-6.7808,1.0026,0;-6.6108,4.3859,0;-5.324,5.5497,0;1.6582,5.1274,0;.4945,6.4142,0;-4.8715,.39,0;-6.0352,1.6768,0;-5.9366,3.6404,0;-4.6498,4.8041,0;.9127,4.4532,0;-.2511,5.74,0;-5.0768,1.3739,0;-4.9526,3.8457,0;-.0458,4.7561,0;-3.0372,3.2185,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.8754,1.9338,0;-.673,2.8406,0;-3.7788,2.5477,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;2.7127,-.3666,0;-6.9388,-.3099,0;-6.6365,5.7076,0;1.8162,6.4399,0;-5.5127,-.7732,0;-7.2569,1.1554,0;-7.0998,4.2816,0;-5.1712,6.0257,0;2.1343,4.9746,0;.3902,6.9032,0;-4.3961,.2351,0;-6.1417,2.1654,0;-6.0915,3.165,0;-4.1612,4.9106,0;1.0191,3.9646,0;-.7265,5.8949,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.3642,1.8288,0;-1.3865,2.0388,0;-1.7704,1.445,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.4435,2.1769,0;-1.6791,3.9531,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates DB05104_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p7.sdf

Formula	C₂₇H₃₁N₂O₂
MW	415.55
InChIKey	JHLHNYVMZCADTC-NPGPXZENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.2369
PSA	44.98
MR	128.756
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.75672
PM7_Total_Energy_ev	-4690.87587
PM7_Electronic_Energy_ev	-45659.82203
PM7_Dipole_Debye	9.76248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.696
PM7_LUMO_Energy_ev	-2.993
PM7_COSMO_Area_square_ang	424.83
PM7_COSMO_Volue_cubic_ang	543.24
PM7_Electron_Affinity_ev	2.993
PM7_Ionization_Energy_ev	11.696
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-7.3445
PM7_Electronigativity_ev	7.3445
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	6.19805587153855
OPENEYE_Name	~{N}-[(1~{S})-2-[(1~{S},3~{S})-3-hydroxypyrrolidin-1-ium-1-yl]-1-phenyl-ethyl]-~{N}-methyl-2,2-diphenyl-acetamide
SMILES	c1ccc(cc1)C(c2ccccc2)C(=O)N(C)C(c3ccccc3)C[NH+]4CCC(C4)O
Canonical_SMILES	O[C@H]1CC[N@H+](C1)C[C@@H](N(C(=O)C(c1ccccc1)c1ccccc1)C)c1ccccc1
InChI	1/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/p+1/fC27H31N2O2/h29H/q+1
InChI_3D	1S/C27H30N2O2/c1-28(25(21-11-5-2-6-12-21)20-29-18-17-24(30)19-29)27(31)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,24-26,30H,17-20H2,1H3/p+1/t24-,25+/m0/s1
AuxInfo	1/1/N:24,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,20,21,22,25,18,16,17,23,27,26,19,29,28,31,30/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(22,23)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;s20;;s20s22;;;s16s17s19;s18s25;s21s22s25;s19s24s27;d19;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s27;s31;s28;/rC:-6.5679,.0255,0;-6.3011,5.3368,0;1.4453,6.1045,0;-5.617,-.2842,0;-6.7808,1.0026,0;-6.6108,4.3859,0;-5.324,5.5497,0;1.6582,5.1274,0;.4945,6.4142,0;-4.8715,.39,0;-6.0352,1.6768,0;-5.9366,3.6404,0;-4.6498,4.8041,0;.9127,4.4532,0;-.2511,5.74,0;-5.0768,1.3739,0;-4.9526,3.8457,0;-.0458,4.7561,0;-3.0372,3.2185,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.8754,1.9338,0;-.673,2.8406,0;-3.7788,2.5477,0;-1.3437,3.5823,0;.5008,1.5426,0;-2.0854,2.9115,0;-3.2472,4.1962,0;2.7127,-.3666,0;-6.9388,-.3099,0;-6.6365,5.7076,0;1.8162,6.4399,0;-5.5127,-.7732,0;-7.2569,1.1554,0;-7.0998,4.2816,0;-5.1712,6.0257,0;2.1343,4.9746,0;.3902,6.9032,0;-4.3961,.2351,0;-6.1417,2.1654,0;-6.0915,3.165,0;-4.1612,4.9106,0;1.0191,3.9646,0;-.7265,5.8949,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.3642,1.8288,0;-1.3865,2.0388,0;-1.7704,1.445,0;-.3021,3.1759,0;-1.0438,2.5052,0;-3.4435,2.1769,0;-1.6791,3.9531,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	DB05104_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05104_p7.sdf