CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01450_p0 (1627)

Formula C₂₅H₃₅NO₄

MW 413.56

InChIKey BRTSNYPDACNMIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 3.3255

PSA 62.16

MR 119.988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.45993

PM7_Total_Energy_ev -4910.3027

PM7_Electronic_Energy_ev -50502.60681

PM7_Dipole_Debye 2.49803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.393

PM7_LUMO_Energy_ev 0.196

PM7_COSMO_Area_square_ang 384.84

PM7_COSMO_Volue_cubic_ang 506.02

PM7_Electron_Affinity_ev -0.196

PM7_Ionization_Energy_ev 8.393

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.0985

PM7_Electronigativity_ev 4.0985

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 1.9557226976365119

OPENEYE_Name (1~{S},2~{S},5~{S},6~{R},14~{R},15~{R},16~{R})-16-[(1~{R})-1-hydroxy-1-methyl-butyl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-ol

SMILES c1cc(c2c3c1CC4C56C3(CCN4C)C(O2)C(CC5)(C(C6)C(C)(CCC)O)OC)O

Canonical_SMILES CCC[C@]([C@H]1C[C@]23CC[C@]1(OC)[C@H]1[C@]43CCN([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C

InChI 1/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3

InChI_3D 1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1

AuxInfo 1/0/N:19,20,21,22,23,1,2,24,8,9,10,12,7,11,3,6,13,14,4,5,15,25,17,16,18,26,28,29,30,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;;s10;s11;s7;;s4s10s15;s8s11s14s16;s9s13s15;;;;;s19;s23;s13s20s24;s12s14s21;s5s15;s6;s25;s18s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;1.5,.866,0;4,0,0;4.5,-.866,0;1.5219,-1.0739,0;4,0,0;.8527,-.3308,0;4.5,-.866,0;2.5,.866,0;3,-1.7321,0;2.5,-.866,0;3,0,0;4,-1.7321,0;7.7689,-2.0393,0;6.6066,.9016,0;-.0092,1.9208,0;5,-3.4641,0;7.1262,-1.2732,0;6.4834,-.5072,0;5.8406,.2589,0;1.1617,.6203,0;2.3309,-2.4752,0;-.5,-2.5981,0;5.1978,1.0249,0;4.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;3.9132,.4924,0;4.4698,.171,0;4.883,-.5446,0;4.883,-1.1874,0;1.7092,-1.5375,0;1.0978,-1.3389,0;3.9132,.4924,0;4.4698,.171,0;.5449,-.7248,0;.4112,-.0961,0;4.883,-1.1874,0;2.75,1.299,0;3.2034,-2.1888,0;8.152,-1.7179,0;7.3859,-2.3607,0;8.0903,-2.4223,0;6.928,.5186,0;6.2852,1.2847,0;6.9896,1.223,0;-.3808,1.5862,0;.3623,2.2553,0;-.3438,2.2923,0;4.567,-3.7141,0;5.433,-3.2141,0;5.25,-3.8971,0;6.7431,-1.5946,0;7.5092,-.9518,0;6.8664,-.1858,0;6.1003,-.8286,0;-.25,-3.0311,0;5.3688,1.4947,0;

Duplicates DB01450_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01450_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01450_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01450_p0.sdf

Formula	C₂₅H₃₅NO₄
MW	413.56
InChIKey	BRTSNYPDACNMIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	3.3255
PSA	62.16
MR	119.988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.45993
PM7_Total_Energy_ev	-4910.3027
PM7_Electronic_Energy_ev	-50502.60681
PM7_Dipole_Debye	2.49803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.393
PM7_LUMO_Energy_ev	0.196
PM7_COSMO_Area_square_ang	384.84
PM7_COSMO_Volue_cubic_ang	506.02
PM7_Electron_Affinity_ev	-0.196
PM7_Ionization_Energy_ev	8.393
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.0985
PM7_Electronigativity_ev	4.0985
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	1.9557226976365119
OPENEYE_Name	(1~{S},2~{S},5~{S},6~{R},14~{R},15~{R},16~{R})-16-[(1~{R})-1-hydroxy-1-methyl-butyl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-ol
SMILES	c1cc(c2c3c1CC4C56C3(CCN4C)C(O2)C(CC5)(C(C6)C(C)(CCC)O)OC)O
Canonical_SMILES	CCC[C@]([C@H]1C[C@]23CC[C@]1(OC)[C@H]1[C@]43CCN([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C
InChI	1/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3
InChI_3D	1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1
AuxInfo	1/0/N:19,20,21,22,23,1,2,24,8,9,10,12,7,11,3,6,13,14,4,5,15,25,17,16,18,26,28,29,30,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;;s10;s11;s7;;s4s10s15;s8s11s14s16;s9s13s15;;;;;s19;s23;s13s20s24;s12s14s21;s5s15;s6;s25;s18s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s28;s29;/rC:;-.5,-.866,0;1,0,0;1.5,-.866,0;1,-1.7321,0;0,-1.7321,0;1.5,.866,0;4,0,0;4.5,-.866,0;1.5219,-1.0739,0;4,0,0;.8527,-.3308,0;4.5,-.866,0;2.5,.866,0;3,-1.7321,0;2.5,-.866,0;3,0,0;4,-1.7321,0;7.7689,-2.0393,0;6.6066,.9016,0;-.0092,1.9208,0;5,-3.4641,0;7.1262,-1.2732,0;6.4834,-.5072,0;5.8406,.2589,0;1.1617,.6203,0;2.3309,-2.4752,0;-.5,-2.5981,0;5.1978,1.0249,0;4.5,-2.5981,0;-.25,.433,0;-1,-.866,0;1.0302,1.037,0;1.5868,1.3584,0;3.9132,.4924,0;4.4698,.171,0;4.883,-.5446,0;4.883,-1.1874,0;1.7092,-1.5375,0;1.0978,-1.3389,0;3.9132,.4924,0;4.4698,.171,0;.5449,-.7248,0;.4112,-.0961,0;4.883,-1.1874,0;2.75,1.299,0;3.2034,-2.1888,0;8.152,-1.7179,0;7.3859,-2.3607,0;8.0903,-2.4223,0;6.928,.5186,0;6.2852,1.2847,0;6.9896,1.223,0;-.3808,1.5862,0;.3623,2.2553,0;-.3438,2.2923,0;4.567,-3.7141,0;5.433,-3.2141,0;5.25,-3.8971,0;6.7431,-1.5946,0;7.5092,-.9518,0;6.8664,-.1858,0;6.1003,-.8286,0;-.25,-3.0311,0;5.3688,1.4947,0;
Duplicates	DB01450_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01450_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01450_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01450_p0.sdf